From 09bb0729e8ec9117e376830e4e72868b94cca3c6 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 10 Nov 2023 16:08:05 +0800 Subject: [PATCH 001/123] feat: add MongoDB plugin --- apex/__init__.py | 2 +- apex/archive.py | 121 +++++++++++++++++++++++++++++ apex/config.py | 20 +++++ apex/core/common_prop.py | 17 +---- apex/core/property/Phonon.py | 2 + apex/flow.py | 15 +--- apex/main.py | 45 +++++++++-- apex/op/property_ops.py | 18 +---- apex/op/relaxation_ops.py | 2 +- apex/op/utils.py | 23 ------ apex/plugins/MongoDB.py | 38 ++++++++++ apex/plugins/PluginBase.py | 9 +++ apex/plugins/__init__.py | 0 apex/submit.py | 78 ++----------------- apex/utils.py | 142 ++++++++++++++++++++++++++++++++--- setup.py | 2 +- 16 files changed, 375 insertions(+), 159 deletions(-) create mode 100644 apex/archive.py delete mode 100644 apex/op/utils.py create mode 100644 apex/plugins/MongoDB.py create mode 100644 apex/plugins/PluginBase.py create mode 100644 apex/plugins/__init__.py diff --git a/apex/__init__.py b/apex/__init__.py index 629101b2..d043ab5b 100644 --- a/apex/__init__.py +++ b/apex/__init__.py @@ -1,5 +1,5 @@ import os -__version__ = '1.1.1' +__version__ = '1.1.2' LOCAL_PATH = os.getcwd() diff --git a/apex/archive.py b/apex/archive.py new file mode 100644 index 00000000..d5abe6d0 --- /dev/null +++ b/apex/archive.py @@ -0,0 +1,121 @@ +import glob +import logging +import json +import os +from pathlib import Path +from monty.json import MontyEncoder +from monty.serialization import loadfn +from apex.utils import ( + judge_flow, + json2dict, + update_dict, + return_prop_list +) +from apex.plugins.MongoDB import MongoDBPlugin +from apex.config import Config + + +class ResultArchive: + def __init__( + self, + work_dir + ): + self.work_dir = Path(work_dir).absolute() + self.result_dict = {'work_path': str(self.work_dir)} + + @property + def result_data(self): + return self.result_dict + + @property + def work_dir_path(self): + return str(self.work_dir) + + @json2dict + def sync_relax(self, relax_param: dict): + confs = relax_param["structures"] + interaction = relax_param["interaction"] + conf_dirs = [] + for conf in confs: + conf_dirs.extend(glob.glob(str(self.work_dir / conf))) + conf_dirs.sort() + for ii in conf_dirs: + relax_task = os.path.join(ii, 'relaxation/relax_task') + inter = os.path.join(relax_task, 'inter.json') + task = os.path.join(relax_task, 'task.json') + result = os.path.join(relax_task, 'result.json') + if not ( + os.path.isfile(inter) + and os.path.isfile(task) + and os.path.isfile(result) + ): + logging.warning( + f"relaxation result path is not complete, will skip result extraction from {relax_task}" + ) + continue + logging.info(msg=f"extract results from {relax_task}") + conf_key = os.path.relpath(ii, self.work_dir) + conf_dict = {"interaction": loadfn(inter), + "parameter": loadfn(task), + "result": loadfn(result)} + new_dict = {conf_key: {"relaxation": conf_dict}} + update_dict(self.result_dict, new_dict) + + @json2dict + def sync_props(self, props_param: dict): + confs = props_param["structures"] + interaction = props_param["interaction"] + properties = props_param["properties"] + prop_list = return_prop_list(properties) + conf_dirs = [] + for conf in confs: + conf_dirs.extend(glob.glob(str(self.work_dir / conf))) + conf_dirs.sort() + for ii in conf_dirs: + for jj in prop_list: + prop_dir = os.path.join(ii, jj) + result = os.path.join(prop_dir, 'result.json') + if not os.path.isfile(result): + logging.warning( + f"Property task is not complete, will skip result extraction from {prop_dir}" + ) + continue + logging.info(msg=f"extracting results from {prop_dir}") + conf_key = os.path.relpath(ii, self.work_dir) + new_dict = {conf_key: {jj: loadfn(result)}} + update_dict(self.result_dict, new_dict) + + +def archive(relax_param, props_param, config, work_dir, flow_type): + store = ResultArchive(work_dir) + if relax_param and flow_type != 'props': + store.sync_relax(relax_param) + if props_param and flow_type != 'relax': + store.sync_props(props_param) + + if config.database_type == 'mongodb': + data_id = str(store.work_dir_path) + data_json_str = json.dumps(store.result_data, cls=MontyEncoder, indent=4) + data_dict = json.loads(data_json_str) + data_dict['_id'] = data_id + mongo = MongoDBPlugin( + name=data_id, + database_name=config.mongodb_config_dict["database"], + collection_name=config.mongodb_config_dict["collection"], + host=config.mongodb_config_dict["host"], + port=config.mongodb_config_dict["port"], + ) + mongo.sync(data_dict, data_id) + + +def archive_result(parameter, config_file, work_dir, user_flow_type): + try: + config_dict = loadfn(config_file) + except FileNotFoundError: + raise FileNotFoundError( + 'Please prepare global.json under current work direction ' + 'or use optional argument: -c to indicate a specific json file.' + ) + config = Config(**config_dict) + _, _, flow_type, relax_param, props_param = judge_flow(parameter, user_flow_type) + archive(relax_param, props_param, config, work_dir, flow_type) diff --git a/apex/config.py b/apex/config.py index 9ddafb64..c2d96716 100644 --- a/apex/config.py +++ b/apex/config.py @@ -68,6 +68,14 @@ class Config: abacus_run_command: str = None is_bohrium_dflow: bool = False + database_type: str = 'mongodb' + + # MongoDB config + mongodb_config: dict = None + mongo_database: str = "APEX" + mongo_collection: str = "default_collection" + mongo_host: str = "localhost" + mongo_port: int = 27017 def __post_init__(self): # judge if running dflow on the Bohrium @@ -204,6 +212,18 @@ def dispatcher_config_dict(self): update_dict(dispatcher_config, self.dispatcher_config) return dispatcher_config + @property + def mongodb_config_dict(self): + mongodb_config = { + "database": self.mongo_database, + "collection": self.mongo_collection, + "host": self.mongo_host, + "port": self.mongo_port + } + if self.mongodb_config: + update_dict(mongodb_config, self.mongodb_config) + return mongodb_config + @property def basic_config_dict(self): basic_config = { diff --git a/apex/core/common_prop.py b/apex/core/common_prop.py index 5c116f3a..d50d01ed 100644 --- a/apex/core/common_prop.py +++ b/apex/core/common_prop.py @@ -13,7 +13,7 @@ from apex.core.property.Surface import Surface from apex.core.property.Vacancy import Vacancy from apex.core.property.Phonon import Phonon -from apex.utils import sepline, get_task_type +from apex.utils import sepline, get_task_type, handle_prop_suffix from dflow.python import upload_packages upload_packages.append(__file__) @@ -55,20 +55,9 @@ def make_property(confs, inter_param, property_list): for ii in conf_dirs: sepline(ch=ii, screen=True) for jj in property_list: - if jj.get("skip", False): + do_refine, suffix = handle_prop_suffix(jj) + if not suffix: continue - if "init_from_suffix" and "output_suffix" in jj: - do_refine = True - suffix = jj["output_suffix"] - elif "reproduce" in jj and jj["reproduce"]: - do_refine = False - suffix = "reprod" - elif 'suffix' in jj and jj['suffix']: - do_refine = False - suffix = str(jj['suffix']) - else: - do_refine = False - suffix = "00" # generate working directory like mp-xxx/eos_00 if jj['type'] == 'eos' # handel the exception that the working directory exists # ... diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index c425b563..10fa36c9 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -312,6 +312,8 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): os.makedirs(task_path, exist_ok=True) os.chdir(task_path) task_list.append(task_path) + if os.path.isfile(POSCAR) or os.path.islink(POSCAR): + os.remove(POSCAR) os.symlink(os.path.join(path_to_work, "POSCAR-unitcell"), POSCAR) with open("band.conf", "a") as fp: diff --git a/apex/flow.py b/apex/flow.py index 8de33eb9..975b2e5b 100644 --- a/apex/flow.py +++ b/apex/flow.py @@ -6,7 +6,6 @@ Union, List ) -from monty.serialization import loadfn import dflow from dflow import ( Step, @@ -20,24 +19,12 @@ from apex.superop.PropertyFlow import PropertyFlow from apex.op.relaxation_ops import RelaxMake, RelaxPost from apex.op.property_ops import PropsMake, PropsPost +from apex.utils import json2dict from dflow.python import upload_packages upload_packages.append(__file__) -def json2dict(function): - def wrapper(*args, **kwargs): - # check input parameter and try to convert to dict if is json file - for k, v in kwargs.items(): - if isinstance(v, os.PathLike) or isinstance(v, str): - try: - kwargs[k] = loadfn(v) - except Exception: - pass - function(*args, **kwargs) - return wrapper - - class FlowFactory: def __init__( self, diff --git a/apex/main.py b/apex/main.py index 8113e601..6df800b7 100644 --- a/apex/main.py +++ b/apex/main.py @@ -6,6 +6,7 @@ ) from apex.run_step import run_step from apex.submit import submit_workflow +from apex.archive import archive_result def parse_args(): @@ -45,20 +46,19 @@ def parse_args(): "-w", "--work", type=str, nargs='+', default='.', - help="Working directory to be submitted", + help="(Optional) Working directory to be submitted", ) parser_submit.add_argument( "-d", "--debug", action="store_true", - help="Run APEX workflow via local debug mode" + help="(Optional) Run APEX workflow via local debug mode" ) parser_submit.add_argument( '-f', "--flow", choices=['relax', 'props', 'joint'], - help="Specify type of workflow to submit: (relax | props | joint)" + help="(Optional) Specify type of workflow to submit: (relax | props | joint)" ) - ########################################## # Single step local test mode parser_test = subparsers.add_parser( @@ -87,6 +87,33 @@ def parse_args(): default='./global.json', help="The json file to config the dpdispatcher", ) + ########################################## + # Archive results + parser_archive = subparsers.add_parser( + "archive", + help="Archive test results to database", + formatter_class=argparse.ArgumentDefaultsHelpFormatter + ) + parser_archive.add_argument( + "parameter", type=str, nargs='+', + help='Json files to indicate calculation parameters' + ) + parser_archive.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file of global config", + ) + parser_archive.add_argument( + "-w", "--work", + type=str, nargs='+', + default='.', + help="(Optional) Working directory", + ) + parser_archive.add_argument( + '-f', "--flow", + choices=['relax', 'props', 'joint'], + help="(Optional) Specify type of workflow: (relax | props | joint)") parsed_args = parser.parse_args() # print help if no parser @@ -107,16 +134,22 @@ def main(): parameter=args.parameter, config_file=args.config, work_dir=args.work, - flow_type=args.flow, + user_flow_type=args.flow, is_debug=args.debug ) - elif args.cmd == 'test': run_step( parameter=args.parameter, machine_file=args.machine, step=args.step ) + elif args.cmd == 'archive': + archive_result( + parameter=args.parameter, + config_file=args.config, + work_dir=args.work, + user_flow_type=args.flow + ) else: raise RuntimeError( f"unknown command {args.command}\n{parser.print_help()}" diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py index 39be3f7e..cbc424ba 100644 --- a/apex/op/property_ops.py +++ b/apex/op/property_ops.py @@ -9,7 +9,7 @@ upload_packages ) -from apex.op.utils import recursive_search +from apex.utils import handle_prop_suffix, recursive_search upload_packages.append(__file__) @@ -66,21 +66,9 @@ def execute( conf_dirs.sort() for ii in conf_dirs: for jj in properties: - if jj.get('skip', False): + do_refine, suffix = handle_prop_suffix(jj) + if not suffix: continue - if 'init_from_suffix' and 'output_suffix' in jj: - do_refine = True - suffix = jj['output_suffix'] - elif 'reproduce' in jj and jj['reproduce']: - do_refine = False - suffix = 'reprod' - elif 'suffix' in jj and jj['suffix']: - do_refine = False - suffix = str(jj['suffix']) - else: - do_refine = False - suffix = '00' - property_type = jj["type"] path_to_prop_list.append(os.path.join(ii, property_type + "_" + suffix)) prop_param_list.append(jj) diff --git a/apex/op/relaxation_ops.py b/apex/op/relaxation_ops.py index 3210b344..b4e1d429 100644 --- a/apex/op/relaxation_ops.py +++ b/apex/op/relaxation_ops.py @@ -9,7 +9,7 @@ upload_packages ) -from apex.op.utils import recursive_search +from apex.utils import recursive_search upload_packages.append(__file__) diff --git a/apex/op/utils.py b/apex/op/utils.py deleted file mode 100644 index cbebe9c5..00000000 --- a/apex/op/utils.py +++ /dev/null @@ -1,23 +0,0 @@ -import os - -from dflow.python import upload_packages -upload_packages.append(__file__) - - -def recursive_search(directories, path='.'): - # list all directions - items = os.listdir(path) - directories_in_path = [ - i for i in items if os.path.isdir(os.path.join(path, i)) and not i.startswith('.') - ] - - # check if target work direction is found - if set(directories) <= set(directories_in_path): - return os.path.abspath(path) - - # recursive search in next direction - if len(directories_in_path) == 1: - return recursive_search(directories, os.path.join(path, directories_in_path[0])) - - # return False for failure - return False diff --git a/apex/plugins/MongoDB.py b/apex/plugins/MongoDB.py new file mode 100644 index 00000000..57bfac7b --- /dev/null +++ b/apex/plugins/MongoDB.py @@ -0,0 +1,38 @@ +import logging + +from pymongo import MongoClient +from bson.json_util import dumps, loads +from apex.plugins.PluginBase import StoragePluginBase + + +class MongoDBPlugin(StoragePluginBase): + def __init__( + self, + name, + database_name, + collection_name, + host='localhost', + port=27017 + ): + super().__init__(name) + self.client = MongoClient(host, port) + self.db = self.client[database_name] + self.collection = self.db[collection_name] + + def sync(self, data, id_field): + """update dict data to MongoDB""" + logging.info(msg=f'storing data into MongoDB {self.collection}') + if self.collection.count_documents({'_id': id_field}, limit=1) != 0: + logging.info(msg=f'synchronizing with exist dataset (_id: {id_field})') + self.collection.update_one({'_id': id_field}, {"$set": data}) + else: + logging.info(msg=f'creating new dataset (_id: {id_field})') + self.collection.insert_one(data) + + def load_json(self, query): + """load BSON from MongoDB""" + cursor = self.collection.find(query) + return [loads(dumps(doc)) for doc in cursor] + + def close(self): + self.client.close() diff --git a/apex/plugins/PluginBase.py b/apex/plugins/PluginBase.py new file mode 100644 index 00000000..872e4a6e --- /dev/null +++ b/apex/plugins/PluginBase.py @@ -0,0 +1,9 @@ +class StoragePluginBase: + def __init__(self, name): + self.name = name + + def sync(self, data, id_field): + raise NotImplementedError + + def close(self): + raise NotImplementedError diff --git a/apex/plugins/__init__.py b/apex/plugins/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/apex/submit.py b/apex/submit.py index 61eb3430..becacfb6 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -7,80 +7,11 @@ from dflow.python import OP from monty.serialization import loadfn import fpop, dpdata, apex, phonolammps -from apex.utils import get_task_type, get_flow_type +from apex.utils import judge_flow from apex.config import Config from apex.flow import FlowFactory -def judge_flow(parameter, specify) -> (Type[OP], str, str, dict, dict): - # identify type of flow and input parameter file - num_args = len(parameter) - if num_args == 1: - task, run_op = get_task_type(loadfn(parameter[0])) - flow = get_flow_type(loadfn(parameter[0])) - task_type = task - if flow == 'relax': - flow_type = 'relax' - if specify in ['props', 'joint']: - raise RuntimeError( - 'relaxation json file argument provided! Please check your jason file.' - ) - relax_param = parameter[0] - props_param = None - elif flow == 'props': - if specify in ['relax', 'joint']: - raise RuntimeError( - 'property test json file argument provided! Please check your jason file.' - ) - flow_type = 'props' - relax_param = None - props_param = parameter[0] - else: - if specify == 'relax': - flow_type = 'relax' - elif specify == 'props': - flow_type = 'props' - else: - flow_type = 'joint' - relax_param = parameter[0] - props_param = parameter[0] - - elif num_args == 2: - task1, run_op1 = get_task_type(loadfn(parameter[0])) - flow1 = get_flow_type(loadfn(parameter[0])) - task2, run_op2 = get_task_type(loadfn(parameter[1])) - flow2 = get_flow_type(loadfn(parameter[1])) - if not flow1 == flow2: - if specify == 'relax': - flow_type = 'relax' - elif specify == 'props': - flow_type = 'props' - else: - flow_type = 'joint' - if flow1 == 'relax' and flow2 == 'props': - relax_param = parameter[0] - props_param = parameter[1] - elif flow1 == 'props' and flow2 == 'relax': - relax_param = parameter[1] - props_param = parameter[0] - else: - raise RuntimeError( - 'confusion of jason arguments provided: ' - 'joint type of jason conflicts with the other json argument' - ) - else: - raise RuntimeError('Same type of input json files') - if task1 == task2: - task_type = task1 - run_op = run_op1 - else: - raise RuntimeError('interaction types given are not matched') - else: - raise ValueError('A maximum of two input arguments is allowed') - - return run_op, task_type, flow_type, relax_param, props_param - - def submit( flow, flow_type, @@ -120,7 +51,7 @@ def submit_workflow( parameter, config_file, work_dir, - flow_type, + user_flow_type, is_debug=False, labels=None ): @@ -145,7 +76,7 @@ def submit_workflow( # judge basic flow info from user indicated parameter files (run_op, calculator, flow_type, - relax_param, props_param) = judge_flow(parameter, flow_type) + relax_param, props_param) = judge_flow(parameter, user_flow_type) print(f'Running APEX calculation via {calculator}') print(f'Submitting {flow_type} workflow...') make_image = wf_config.basic_config_dict["apex_image_name"] @@ -159,6 +90,8 @@ def submit_workflow( group_size = wf_config.basic_config_dict["group_size"] pool_size = wf_config.basic_config_dict["pool_size"] executor = wf_config.get_executor(wf_config.dispatcher_config_dict) + + # upload necessary python dependencies upload_python_packages = wf_config.basic_config_dict["upload_python_packages"] upload_python_packages.extend(list(apex.__path__)) upload_python_packages.extend(list(fpop.__path__)) @@ -182,6 +115,7 @@ def submit_workflow( for ii in work_dir: glob_list = glob.glob(os.path.abspath(ii)) work_dir_list.extend(glob_list) + work_dir_list.sort() if len(work_dir_list) > 1: n_processes = len(work_dir_list) pool = Pool(processes=n_processes) diff --git a/apex/utils.py b/apex/utils.py index 7aee281e..43447a63 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -1,4 +1,5 @@ #!/usr/bin/env python3 +import os from typing import Type from monty.serialization import loadfn from dflow.python import OP @@ -12,22 +13,49 @@ MaxLength = 70 +def recursive_search(directories, path='.'): + # list all directions + items = os.listdir(path) + directories_in_path = [ + i for i in items if os.path.isdir(os.path.join(path, i)) and not i.startswith('.') + ] + + # check if target work direction is found + if set(directories) <= set(directories_in_path): + return os.path.abspath(path) + + # recursive search in next direction + if len(directories_in_path) == 1: + return recursive_search(directories, os.path.join(path, directories_in_path[0])) + + # return False for failure + return False + + +def handle_prop_suffix(parameter: dict): + if parameter.get('skip', False): + return None, None + if 'init_from_suffix' and 'output_suffix' in parameter: + do_refine = True + suffix = parameter['output_suffix'] + elif 'reproduce' in parameter and parameter['reproduce']: + do_refine = False + suffix = 'reprod' + elif 'suffix' in parameter and parameter['suffix']: + do_refine = False + suffix = str(parameter['suffix']) + else: + do_refine = False + suffix = '00' + return do_refine, suffix + + def return_prop_list(parameters: list) -> list: prop_list = [] for ii in parameters: - if ii.get('skip', False): + _, suffix = handle_prop_suffix(ii) + if not suffix: continue - if 'init_from_suffix' and 'output_suffix' in ii: - # do_refine = True - suffix = ii['output_suffix'] - elif 'reproduce' in ii and ii['reproduce']: - # do_refine = False - suffix = 'reprod' - elif 'suffix' in ii and ii['suffix']: - suffix = str(ii['suffix']) - else: - # do_refine = False - suffix = '00' prop_list.append(ii['type'] + '_' + suffix) return prop_list @@ -61,6 +89,75 @@ def get_task_type(d: dict) -> (str, Type[OP]): return task_type, run_op +def judge_flow(parameter, specify) -> (Type[OP], str, str, dict, dict): + # identify type of flow and input parameter file + num_args = len(parameter) + if num_args == 1: + task, run_op = get_task_type(loadfn(parameter[0])) + flow = get_flow_type(loadfn(parameter[0])) + task_type = task + if flow == 'relax': + flow_type = 'relax' + if specify in ['props', 'joint']: + raise RuntimeError( + 'relaxation json file argument provided! Please check your jason file.' + ) + relax_param = parameter[0] + props_param = None + elif flow == 'props': + if specify in ['relax', 'joint']: + raise RuntimeError( + 'property test json file argument provided! Please check your jason file.' + ) + flow_type = 'props' + relax_param = None + props_param = parameter[0] + else: + if specify == 'relax': + flow_type = 'relax' + elif specify == 'props': + flow_type = 'props' + else: + flow_type = 'joint' + relax_param = parameter[0] + props_param = parameter[0] + + elif num_args == 2: + task1, run_op1 = get_task_type(loadfn(parameter[0])) + flow1 = get_flow_type(loadfn(parameter[0])) + task2, run_op2 = get_task_type(loadfn(parameter[1])) + flow2 = get_flow_type(loadfn(parameter[1])) + if not flow1 == flow2: + if specify == 'relax': + flow_type = 'relax' + elif specify == 'props': + flow_type = 'props' + else: + flow_type = 'joint' + if flow1 == 'relax' and flow2 == 'props': + relax_param = parameter[0] + props_param = parameter[1] + elif flow1 == 'props' and flow2 == 'relax': + relax_param = parameter[1] + props_param = parameter[0] + else: + raise RuntimeError( + 'confusion of jason arguments provided: ' + 'joint type of jason conflicts with the other json argument' + ) + else: + raise RuntimeError('Same type of input json files') + if task1 == task2: + task_type = task1 + run_op = run_op1 + else: + raise RuntimeError('interaction types given are not matched') + else: + raise ValueError('A maximum of two input arguments is allowed') + + return run_op, task_type, flow_type, relax_param, props_param + + def sepline(ch="-", sp="-", screen=False): r""" seperate the output by '-' @@ -76,3 +173,24 @@ def update_dict(d1: dict, d2: dict) -> None: update_dict(d1[k], v) else: d1[k] = v + + +def json2dict(function): + def wrapper(*args, **kwargs): + # try to convert json to dict for arguments passed as args + args = list(args) + for ii in range(len(args)): + if isinstance(args[ii], os.PathLike) or isinstance(args[ii], str): + try: + args[ii] = loadfn(args[ii]) + except Exception: + pass + # try to convert json to dict for arguments passed as kwargs + for k, v in kwargs.items(): + if isinstance(v, os.PathLike) or isinstance(v, str): + try: + kwargs[k] = loadfn(v) + except Exception: + pass + function(*tuple(args), **kwargs) + return wrapper diff --git a/setup.py b/setup.py index 849dfe9c..9f933608 100644 --- a/setup.py +++ b/setup.py @@ -5,7 +5,7 @@ setuptools.setup( name="apex-flow", - version="1.1.1", + version="1.1.2", author="Zhuoyuan Li, Tongqi Wen", author_email="zhuoyli@outlook.com", description="Alloy Properties EXplorer using simulations", From 2be826a7b4f96f113be73e3099c3356bc728c87a Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 13 Nov 2023 11:59:03 +0800 Subject: [PATCH 002/123] feat: add record data function for MongoDB.py --- apex/archive.py | 22 ++++++++++++-- apex/config.py | 5 +--- apex/{plugins => database}/MongoDB.py | 30 ++++++++++++------- .../StoragePluginBase.py} | 0 apex/{plugins => database}/__init__.py | 0 apex/run_step.py | 2 +- apex/submit.py | 1 + apex/utils.py | 3 +- 8 files changed, 44 insertions(+), 19 deletions(-) rename apex/{plugins => database}/MongoDB.py (53%) rename apex/{plugins/PluginBase.py => database/StoragePluginBase.py} (100%) rename apex/{plugins => database}/__init__.py (100%) diff --git a/apex/archive.py b/apex/archive.py index d5abe6d0..8718722b 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -11,7 +11,7 @@ update_dict, return_prop_list ) -from apex.plugins.MongoDB import MongoDBPlugin +from apex.database.MongoDB import MongoDBPlugin from apex.config import Config @@ -33,6 +33,7 @@ def work_dir_path(self): @json2dict def sync_relax(self, relax_param: dict): + # sync results from relaxation task confs = relax_param["structures"] interaction = relax_param["interaction"] conf_dirs = [] @@ -63,6 +64,7 @@ def sync_relax(self, relax_param: dict): @json2dict def sync_props(self, props_param: dict): + # sync results from property test confs = props_param["structures"] interaction = props_param["interaction"] properties = props_param["properties"] @@ -87,6 +89,7 @@ def sync_props(self, props_param: dict): def archive(relax_param, props_param, config, work_dir, flow_type): + print(f'Start archive results from {work_dir}') store = ResultArchive(work_dir) if relax_param and flow_type != 'props': store.sync_relax(relax_param) @@ -105,10 +108,16 @@ def archive(relax_param, props_param, config, work_dir, flow_type): host=config.mongodb_config_dict["host"], port=config.mongodb_config_dict["port"], ) - mongo.sync(data_dict, data_id) + if config.archive_method == 'sync': + mongo.sync(data_dict, data_id) + elif config.archive_method == 'record': + mongo.record(data_dict, data_id) + else: + raise RuntimeError(f'unrecognized result archive method: {config.archive_method}') def archive_result(parameter, config_file, work_dir, user_flow_type): + print('-------Archive result Mode-------') try: config_dict = loadfn(config_file) except FileNotFoundError: @@ -118,4 +127,11 @@ def archive_result(parameter, config_file, work_dir, user_flow_type): ) config = Config(**config_dict) _, _, flow_type, relax_param, props_param = judge_flow(parameter, user_flow_type) - archive(relax_param, props_param, config, work_dir, flow_type) + + work_dir_list = [] + for ii in work_dir: + glob_list = glob.glob(os.path.abspath(ii)) + work_dir_list.extend(glob_list) + work_dir_list.sort() + for ii in work_dir_list: + archive(relax_param, props_param, config, ii, flow_type) diff --git a/apex/config.py b/apex/config.py index c2d96716..32c7e962 100644 --- a/apex/config.py +++ b/apex/config.py @@ -57,18 +57,15 @@ class Config: group_size: int = None pool_size: int = None upload_python_packages: list = field(default_factory=list) - # lammps lammps_image_name: str = None lammps_run_command: str = None - # vasp vasp_image_name: str = None vasp_run_command: str = None - # abacus abacus_image_name: str = None abacus_run_command: str = None - is_bohrium_dflow: bool = False database_type: str = 'mongodb' + archive_method: str = 'sync' # MongoDB config mongodb_config: dict = None diff --git a/apex/plugins/MongoDB.py b/apex/database/MongoDB.py similarity index 53% rename from apex/plugins/MongoDB.py rename to apex/database/MongoDB.py index 57bfac7b..8c378e25 100644 --- a/apex/plugins/MongoDB.py +++ b/apex/database/MongoDB.py @@ -1,27 +1,27 @@ import logging - +import datetime from pymongo import MongoClient from bson.json_util import dumps, loads -from apex.plugins.PluginBase import StoragePluginBase +from apex.database.StoragePluginBase import StoragePluginBase class MongoDBPlugin(StoragePluginBase): def __init__( self, - name, - database_name, - collection_name, - host='localhost', - port=27017 + name: str, + database_name: str, + collection_name: str, + host: str = 'localhost', + port: int = 27017 ): super().__init__(name) self.client = MongoClient(host, port) self.db = self.client[database_name] self.collection = self.db[collection_name] - def sync(self, data, id_field): - """update dict data to MongoDB""" - logging.info(msg=f'storing data into MongoDB {self.collection}') + def sync(self, data: dict, id_field: str): + """synchronize dict data to MongoDB""" + logging.info(msg=f'synchronize data into MongoDB {self.collection}') if self.collection.count_documents({'_id': id_field}, limit=1) != 0: logging.info(msg=f'synchronizing with exist dataset (_id: {id_field})') self.collection.update_one({'_id': id_field}, {"$set": data}) @@ -29,6 +29,16 @@ def sync(self, data, id_field): logging.info(msg=f'creating new dataset (_id: {id_field})') self.collection.insert_one(data) + def record(self, data: dict, id_field: str): + """record dict data to MongoDB""" + logging.info(msg=f'synchronize data into MongoDB {self.collection}') + # get timestamp + timestamp = datetime.datetime.now().isoformat() + _id = f'[{timestamp}]:{id_field}' + logging.info(msg=f'creating new dataset (_id: {_id})') + data['_id'] = _id + self.collection.insert_one(data) + def load_json(self, query): """load BSON from MongoDB""" cursor = self.collection.find(query) diff --git a/apex/plugins/PluginBase.py b/apex/database/StoragePluginBase.py similarity index 100% rename from apex/plugins/PluginBase.py rename to apex/database/StoragePluginBase.py diff --git a/apex/plugins/__init__.py b/apex/database/__init__.py similarity index 100% rename from apex/plugins/__init__.py rename to apex/database/__init__.py diff --git a/apex/run_step.py b/apex/run_step.py index ab1e6f3b..9aa032b6 100644 --- a/apex/run_step.py +++ b/apex/run_step.py @@ -6,7 +6,7 @@ def run_step(parameter, step, machine_file=None): - print('-------Singel step local debug mode--------') + print('-------Singel Step Local Debug Mode--------') param_dict = loadfn(parameter[0]) # check input args json_type = get_flow_type(param_dict) diff --git a/apex/submit.py b/apex/submit.py index becacfb6..ea6f32ca 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -55,6 +55,7 @@ def submit_workflow( is_debug=False, labels=None ): + print('-------Submit Workflow Mode-------') try: config_dict = loadfn(config_file) except FileNotFoundError: diff --git a/apex/utils.py b/apex/utils.py index 43447a63..42363a6c 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -14,6 +14,7 @@ def recursive_search(directories, path='.'): + """recursive search target directory""" # list all directions items = os.listdir(path) directories_in_path = [ @@ -127,7 +128,7 @@ def judge_flow(parameter, specify) -> (Type[OP], str, str, dict, dict): flow1 = get_flow_type(loadfn(parameter[0])) task2, run_op2 = get_task_type(loadfn(parameter[1])) flow2 = get_flow_type(loadfn(parameter[1])) - if not flow1 == flow2: + if flow1 != flow2: if specify == 'relax': flow_type = 'relax' elif specify == 'props': From 3d943caa87cedb87e199a485f77e831a806e0abc Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 13 Nov 2023 15:50:06 +0800 Subject: [PATCH 003/123] feat: support auto archive results after workflow completed --- apex/archive.py | 2 +- apex/database/StoragePluginBase.py | 5 ++- apex/flow.py | 3 ++ apex/main.py | 8 +++- apex/submit.py | 64 ++++++++++++++++++++++++------ apex/utils.py | 3 +- 6 files changed, 67 insertions(+), 18 deletions(-) diff --git a/apex/archive.py b/apex/archive.py index 8718722b..56b5f7ca 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -89,7 +89,7 @@ def sync_props(self, props_param: dict): def archive(relax_param, props_param, config, work_dir, flow_type): - print(f'Start archive results from {work_dir}') + print(f'Archive {work_dir}') store = ResultArchive(work_dir) if relax_param and flow_type != 'props': store.sync_relax(relax_param) diff --git a/apex/database/StoragePluginBase.py b/apex/database/StoragePluginBase.py index 872e4a6e..0bbf3ef7 100644 --- a/apex/database/StoragePluginBase.py +++ b/apex/database/StoragePluginBase.py @@ -2,7 +2,10 @@ class StoragePluginBase: def __init__(self, name): self.name = name - def sync(self, data, id_field): + def sync(self, data: dict, id_field: str): + raise NotImplementedError + + def record(self, data: dict, id_field: str): raise NotImplementedError def close(self): diff --git a/apex/flow.py b/apex/flow.py index 975b2e5b..e5ed5030 100644 --- a/apex/flow.py +++ b/apex/flow.py @@ -163,6 +163,7 @@ def submit_relax( artifacts_key='retrieve_path', work_dir=work_dir ) + return wf.id @json2dict def submit_props( @@ -183,6 +184,7 @@ def submit_props( artifacts_key='retrieve_path', work_dir=work_dir ) + return wf.id @json2dict def submit_joint( @@ -209,4 +211,5 @@ def submit_joint( artifacts_key='retrieve_path', work_dir=work_dir ) + return wf.id diff --git a/apex/main.py b/apex/main.py index 6df800b7..eba63bc5 100644 --- a/apex/main.py +++ b/apex/main.py @@ -41,19 +41,22 @@ def parse_args(): default='./global.json', help="The json file to config workflow", ) - parser_submit.add_argument( "-w", "--work", type=str, nargs='+', default='.', help="(Optional) Working directory to be submitted", ) - parser_submit.add_argument( "-d", "--debug", action="store_true", help="(Optional) Run APEX workflow via local debug mode" ) + parser_submit.add_argument( + "-a", "--archive", + action="store_true", + help="(Optional) archive results to database automatically after completion of workflow" + ) parser_submit.add_argument( '-f', "--flow", choices=['relax', 'props', 'joint'], @@ -135,6 +138,7 @@ def main(): config_file=args.config, work_dir=args.work, user_flow_type=args.flow, + do_archive=args.archive, is_debug=args.debug ) elif args.cmd == 'test': diff --git a/apex/submit.py b/apex/submit.py index ea6f32ca..5b8d28b4 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -1,15 +1,20 @@ import glob import os.path import tempfile -from typing import Type +import logging from multiprocessing import Pool + +import apex +import dpdata +import fpop +import phonolammps from dflow import config, s3_config -from dflow.python import OP from monty.serialization import loadfn -import fpop, dpdata, apex, phonolammps -from apex.utils import judge_flow + +from apex.archive import archive from apex.config import Config from apex.flow import FlowFactory +from apex.utils import judge_flow def submit( @@ -18,40 +23,54 @@ def submit( work_dir, relax_param, props_param, + wf_config, conf=config, s3_conf=s3_config, + do_archive=False, + is_sub=False, labels=None, ): - # reset dflow global config for sub-processes - config.update(conf) - s3_config.update(s3_conf) + if is_sub: + # reset dflow global config for sub-processes + print(f'Sub-process working on: {work_dir}') + config.update(conf) + s3_config.update(s3_conf) + logging.basicConfig(level=logging.INFO) + else: + print(f'Working on: {work_dir}') + flow_id = None if flow_type == 'relax': - flow.submit_relax( + flow_id = flow.submit_relax( work_dir=work_dir, relax_parameter=relax_param, labels=labels ) elif flow_type == 'props': - flow.submit_props( + flow_id = flow.submit_props( work_dir=work_dir, props_parameter=props_param, labels=labels ) elif flow_type == 'joint': - flow.submit_joint( + flow_id = flow.submit_joint( work_dir=work_dir, props_parameter=props_param, relax_parameter=relax_param, labels=labels ) + if do_archive: + print(f'Archiving results of workflow (ID: {flow_id}) to database...') + archive(relax_param, props_param, wf_config, work_dir, flow_type) + def submit_workflow( parameter, config_file, work_dir, user_flow_type, + do_archive=False, is_debug=False, labels=None ): @@ -119,17 +138,36 @@ def submit_workflow( work_dir_list.sort() if len(work_dir_list) > 1: n_processes = len(work_dir_list) + print(f'Submitting via {n_processes} processes...') pool = Pool(processes=n_processes) - print(f'submitting via {n_processes} processes...') for ii in work_dir_list: res = pool.apply_async( submit, - (flow, flow_type, ii, relax_param, props_param, config, s3_config, labels) + (flow, + flow_type, + ii, + relax_param, + props_param, + wf_config, + config, + s3_config, + do_archive, + True, + labels) ) pool.close() pool.join() elif len(work_dir_list) == 1: - submit(flow, flow_type, work_dir_list[0], relax_param, props_param, labels=labels) + submit( + flow, + flow_type, + work_dir_list[0], + relax_param, + props_param, + wf_config, + do_archive=do_archive, + labels=labels, + ) else: raise RuntimeError('Empty work directory indicated, please check your argument') diff --git a/apex/utils.py b/apex/utils.py index 42363a6c..2227fbf0 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -193,5 +193,6 @@ def wrapper(*args, **kwargs): kwargs[k] = loadfn(v) except Exception: pass - function(*tuple(args), **kwargs) + result = function(*tuple(args), **kwargs) + return result return wrapper From 30c3c6f08f4a48acd67fb4cc93d24b6140a1f651 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 14 Nov 2023 12:51:21 +0800 Subject: [PATCH 004/123] fix: support depth for recursive update for sync database --- apex/archive.py | 8 ++++++-- apex/core/common_prop.py | 27 +++++++++------------------ apex/core/property/Gamma.py | 13 +++++++++---- apex/core/property/Phonon.py | 24 ++++++++++++++++-------- apex/database/MongoDB.py | 7 +++++-- apex/database/StoragePluginBase.py | 2 +- apex/submit.py | 2 ++ apex/utils.py | 13 +++++++------ 8 files changed, 55 insertions(+), 41 deletions(-) diff --git a/apex/archive.py b/apex/archive.py index 56b5f7ca..a87e7eed 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -77,6 +77,7 @@ def sync_props(self, props_param: dict): for jj in prop_list: prop_dir = os.path.join(ii, jj) result = os.path.join(prop_dir, 'result.json') + param = os.path.join(prop_dir, 'param.json') if not os.path.isfile(result): logging.warning( f"Property task is not complete, will skip result extraction from {prop_dir}" @@ -84,7 +85,10 @@ def sync_props(self, props_param: dict): continue logging.info(msg=f"extracting results from {prop_dir}") conf_key = os.path.relpath(ii, self.work_dir) - new_dict = {conf_key: {jj: loadfn(result)}} + result_dict = loadfn(result) + param_dict = loadfn(param) + prop_dict = {"parameter": param_dict, "result": result_dict} + new_dict = {conf_key: {jj: prop_dict}} update_dict(self.result_dict, new_dict) @@ -109,7 +113,7 @@ def archive(relax_param, props_param, config, work_dir, flow_type): port=config.mongodb_config_dict["port"], ) if config.archive_method == 'sync': - mongo.sync(data_dict, data_id) + mongo.sync(data_dict, data_id, depth=2) elif config.archive_method == 'record': mongo.record(data_dict, data_id) else: diff --git a/apex/core/common_prop.py b/apex/core/common_prop.py index d50d01ed..2e782732 100644 --- a/apex/core/common_prop.py +++ b/apex/core/common_prop.py @@ -1,6 +1,7 @@ import glob import os from multiprocessing import Pool +from monty.serialization import dumpfn from apex.core.calculator.calculator import make_calculator from apex.core.property.Elastic import Elastic @@ -143,16 +144,9 @@ def run_property(confs, inter_param, property_list, mdata): for jj in property_list: # determine the suffix: from scratch or refine # ... - if jj.get("skip", False): + do_refine, suffix = handle_prop_suffix(jj) + if not suffix: continue - if "init_from_suffix" and "output_suffix" in jj: - suffix = jj["output_suffix"] - elif "reproduce" in jj and jj["reproduce"]: - suffix = "reprod" - elif 'suffix' in jj and jj['suffix']: - suffix = str(jj['suffix']) - else: - suffix = "00" property_type = jj["type"] path_to_work = os.path.abspath( @@ -223,16 +217,9 @@ def post_property(confs, inter_param, property_list): for jj in property_list: # determine the suffix: from scratch or refine # ... - if jj.get("skip", False): + do_refine, suffix = handle_prop_suffix(jj) + if not suffix: continue - if "init_from_suffix" and "output_suffix" in jj: - suffix = jj["output_suffix"] - elif "reproduce" in jj and jj["reproduce"]: - suffix = "reprod" - elif 'suffix' in jj and jj['suffix']: - suffix = str(jj['suffix']) - else: - suffix = "00" inter_param_prop = inter_param if "cal_setting" in jj and "overwrite_interaction" in jj["cal_setting"]: @@ -241,6 +228,10 @@ def post_property(confs, inter_param, property_list): property_type = jj["type"] path_to_work = os.path.join(ii, property_type + "_" + suffix) prop = make_property_instance(jj, inter_param_prop) + param_json = os.path.join(path_to_work, "param.json") + param_dict = prop.parameter + param_dict.pop("skip") + dumpfn(param_dict, param_json) prop.compute( os.path.join(path_to_work, "result.json"), os.path.join(path_to_work, "result.out"), diff --git a/apex/core/property/Gamma.py b/apex/core/property/Gamma.py index d12361fc..21baa90d 100644 --- a/apex/core/property/Gamma.py +++ b/apex/core/property/Gamma.py @@ -37,9 +37,14 @@ def __init__(self, parameter, inter_param=None): if not self.reprod: if not ("init_from_suffix" in parameter and "output_suffix" in parameter): self.plane_miller = parameter.get("plane_miller", None) - self.slip_direction = parameter.get("slip_direction", None) - self.slip_length = parameter.get("slip_length", None) - self.plane_shift = parameter.get("plane_shift", 0) + parameter["plane_miller"] = parameter.get("plane_miller", None) + self.plane_miller = parameter["plane_miller"] + parameter["slip_direction"] = parameter.get("slip_direction", None) + self.slip_direction = parameter["slip_direction"] + parameter["slip_length"] = parameter.get("slip_length", None) + self.slip_length = parameter["slip_length"] + parameter["plane_shift"] = parameter.get("plane_shift", 0) + self.plane_shift = parameter["plane_shift"] parameter["supercell_size"] = parameter.get("supercell_size", (1, 1, 5)) self.supercell_size = parameter["supercell_size"] parameter["vacuum_size"] = parameter.get("vacuum_size", 0) @@ -467,7 +472,7 @@ def __poscar_fix(self, poscar) -> None: def __stru_fix(self, stru) -> None: fix_dict = {"true": True, "false": False} fix_xyz = [fix_dict[i] for i in self.addfix] - abacus.stru_fix_atom(stru, fix_atom=fix_xyz) + abacus_utils.stru_fix_atom(stru, fix_atom=fix_xyz) def __inLammpes_fix(self, inLammps) -> None: # add position fix condition of x and y of in.lammps diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index 10fa36c9..88d74325 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -26,14 +26,22 @@ def __init__(self, parameter, inter_param=None): self.reprod = parameter["reproduce"] if not self.reprod: if not ("init_from_suffix" in parameter and "output_suffix" in parameter): - self.primitive = parameter.get('primitive', False) - self.approach = parameter.get('approach', 'linear') - self.supercell_size = parameter.get('supercell_size', [2, 2, 2]) - self.MESH = parameter.get('MESH', None) - self.PRIMITIVE_AXES = parameter.get('PRIMITIVE_AXES', None) - self.BAND = parameter.get('BAND', None) - self.BAND_POINTS = parameter.get('BAND_POINTS', None) - self.BAND_CONNECTION = parameter.get('BAND_CONNECTION', True) + parameter["primitive"] = parameter.get('primitive', False) + self.primitive = parameter["primitive"] + parameter["approach"] = parameter.get('approach', 'linear') + self.approach = parameter["approach"] + parameter["supercell_size"] = parameter.get('supercell_size', [2, 2, 2]) + self.supercell_size = parameter["supercell_size"] + parameter["MESH"] = parameter.get('MESH', None) + self.MESH = parameter["MESH"] + parameter["PRIMITIVE_AXES"] = parameter.get('PRIMITIVE_AXES', None) + self.PRIMITIVE_AXES = parameter["PRIMITIVE_AXES"] + parameter["BAND"] = parameter.get('BAND', None) + self.BAND = parameter["BAND"] + parameter["BAND_POINTS"] = parameter.get('BAND_POINTS', None) + self.BAND_POINTS = parameter["BAND_POINTS"] + parameter["BAND_CONNECTION"] = parameter.get('BAND_CONNECTION', True) + self.BAND_CONNECTION = parameter["BAND_CONNECTION"] parameter["cal_type"] = parameter.get("cal_type", "relaxation") self.cal_type = parameter["cal_type"] default_cal_setting = { diff --git a/apex/database/MongoDB.py b/apex/database/MongoDB.py index 8c378e25..bdc2b125 100644 --- a/apex/database/MongoDB.py +++ b/apex/database/MongoDB.py @@ -3,6 +3,7 @@ from pymongo import MongoClient from bson.json_util import dumps, loads from apex.database.StoragePluginBase import StoragePluginBase +from apex.utils import update_dict class MongoDBPlugin(StoragePluginBase): @@ -19,12 +20,14 @@ def __init__( self.db = self.client[database_name] self.collection = self.db[collection_name] - def sync(self, data: dict, id_field: str): + def sync(self, data: dict, id_field: str, depth: int = 10000): """synchronize dict data to MongoDB""" logging.info(msg=f'synchronize data into MongoDB {self.collection}') if self.collection.count_documents({'_id': id_field}, limit=1) != 0: logging.info(msg=f'synchronizing with exist dataset (_id: {id_field})') - self.collection.update_one({'_id': id_field}, {"$set": data}) + orig_dict = self.collection.find_one({'_id': id_field}) + update_dict(orig_dict, data, depth) + self.collection.update_one({'_id': id_field}, {"$set": orig_dict}) else: logging.info(msg=f'creating new dataset (_id: {id_field})') self.collection.insert_one(data) diff --git a/apex/database/StoragePluginBase.py b/apex/database/StoragePluginBase.py index 0bbf3ef7..3c191a8d 100644 --- a/apex/database/StoragePluginBase.py +++ b/apex/database/StoragePluginBase.py @@ -2,7 +2,7 @@ class StoragePluginBase: def __init__(self, name): self.name = name - def sync(self, data: dict, id_field: str): + def sync(self, data: dict, id_field: str, depth: int): raise NotImplementedError def record(self, data: dict, id_field: str): diff --git a/apex/submit.py b/apex/submit.py index 5b8d28b4..1ece0904 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -63,6 +63,8 @@ def submit( if do_archive: print(f'Archiving results of workflow (ID: {flow_id}) to database...') archive(relax_param, props_param, wf_config, work_dir, flow_type) + else: + logging.info(msg='skip results archiving process') def submit_workflow( diff --git a/apex/utils.py b/apex/utils.py index 2227fbf0..bcd9c3a2 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -166,14 +166,15 @@ def sepline(ch="-", sp="-", screen=False): ch.center(MaxLength, sp) -def update_dict(d1: dict, d2: dict) -> None: - if d2 is None: +def update_dict(d_base: dict, d_new: dict, depth=10000) -> None: + depth -= 1 + if d_new is None: return None - for k, v in d2.items(): - if isinstance(v, dict) and k in d1 and isinstance(d1[k], dict): - update_dict(d1[k], v) + for k, v in d_new.items(): + if isinstance(v, dict) and k in d_base and isinstance(d_base[k], dict) and depth >= 0: + update_dict(d_base[k], v, depth) else: - d1[k] = v + d_base[k] = v def json2dict(function): From a3d26600ca06cfcbeb8cb4f25cce7e7bf694df60 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 14 Nov 2023 16:57:06 +0800 Subject: [PATCH 005/123] fix(IMPORTANT): duplicated files in property task path resulted from upload work dir --- apex/archive.py | 14 ++++++++++---- apex/config.py | 1 + apex/op/property_ops.py | 27 ++++++++++++++++++++------- 3 files changed, 31 insertions(+), 11 deletions(-) diff --git a/apex/archive.py b/apex/archive.py index a87e7eed..3d0f6d17 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -94,17 +94,23 @@ def sync_props(self, props_param: dict): def archive(relax_param, props_param, config, work_dir, flow_type): print(f'Archive {work_dir}') + # extract results json store = ResultArchive(work_dir) if relax_param and flow_type != 'props': store.sync_relax(relax_param) if props_param and flow_type != 'relax': store.sync_props(props_param) - if config.database_type == 'mongodb': + # define archive key + if config.archive_key: + data_id = config.archive_key + else: data_id = str(store.work_dir_path) - data_json_str = json.dumps(store.result_data, cls=MontyEncoder, indent=4) - data_dict = json.loads(data_json_str) - data_dict['_id'] = data_id + data_json_str = json.dumps(store.result_data, cls=MontyEncoder, indent=4) + data_dict = json.loads(data_json_str) + data_dict['_id'] = data_id + + if config.database_type == 'mongodb': mongo = MongoDBPlugin( name=data_id, database_name=config.mongodb_config_dict["database"], diff --git a/apex/config.py b/apex/config.py index 32c7e962..bd086f3d 100644 --- a/apex/config.py +++ b/apex/config.py @@ -66,6 +66,7 @@ class Config: is_bohrium_dflow: bool = False database_type: str = 'mongodb' archive_method: str = 'sync' + archive_key: str = None # MongoDB config mongodb_config: dict = None diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py index cbc424ba..a684f794 100644 --- a/apex/op/property_ops.py +++ b/apex/op/property_ops.py @@ -8,8 +8,9 @@ Artifact, upload_packages ) - +from monty.serialization import dumpfn from apex.utils import handle_prop_suffix, recursive_search +from apex.core.lib.utils import create_path upload_packages.append(__file__) @@ -19,7 +20,6 @@ class DistributeProps(OP): OP class for distribution of individual property test steps """ - # TODO: add API for complex property test superOP def __init__(self): pass @@ -70,7 +70,10 @@ def execute( if not suffix: continue property_type = jj["type"] - path_to_prop_list.append(os.path.join(ii, property_type + "_" + suffix)) + path_to_prop = os.path.join(ii, property_type + "_" + suffix) + path_to_prop_list.append(path_to_prop) + if os.path.exists(path_to_prop): + shutil.rmtree(path_to_prop) prop_param_list.append(jj) do_refine_list.append(do_refine) flow_id_list.append(ii + '-' + property_type + '-' + suffix) @@ -134,14 +137,22 @@ def execute( cwd = Path.cwd() os.chdir(input_work_path) abs_path_to_prop = input_work_path / path_to_prop + if os.path.exists(abs_path_to_prop): + shutil.rmtree(abs_path_to_prop) + create_path(str(abs_path_to_prop)) conf_path = abs_path_to_prop.parent prop_name = abs_path_to_prop.name path_to_equi = conf_path / "relaxation" / "relax_task" - prop = make_property_instance(prop_param, inter_param) + + inter_param_prop = inter_param + if "cal_setting" in prop_param and "overwrite_interaction" in prop_param["cal_setting"]: + inter_param_prop = prop_param["cal_setting"]["overwrite_interaction"] + + prop = make_property_instance(prop_param, inter_param_prop) task_list = prop.make_confs(abs_path_to_prop, path_to_equi, do_refine) for kk in task_list: poscar = os.path.join(kk, "POSCAR") - inter = make_calculator(inter_param, poscar) + inter = make_calculator(inter_param_prop, poscar) inter.make_potential_files(kk) logging.debug(prop.task_type()) ### debug inter.make_input_file(kk, prop.task_type(), prop.task_param()) @@ -235,8 +246,11 @@ def execute(self, op_in: OPIO) -> OPIO: inter_param = prop_param["cal_setting"]["overwrite_interaction"] abs_path_to_prop = Path.cwd() / path_to_prop - prop = make_property_instance(prop_param, inter_param) + param_json = os.path.join(abs_path_to_prop, "param.json") + param_dict = prop.parameter + param_dict.pop("skip") + dumpfn(param_dict, param_json) prop.compute( os.path.join(abs_path_to_prop, "result.json"), os.path.join(abs_path_to_prop, "result.out"), @@ -263,7 +277,6 @@ class CollectProps(OP): """ OP class for collect property tasks """ - def __init__(self): pass From 9c59b6bc851121ceaee75dac09cac4bc6e8d3eee Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 14 Nov 2023 22:08:52 +0800 Subject: [PATCH 006/123] feat: add DynamoDB.py to support DynamoDB --- apex/archive.py | 26 +++++-- apex/config.py | 28 ++++--- apex/database/DynamoDB.py | 73 +++++++++++++++++++ apex/database/MongoDB.py | 9 +-- .../{StoragePluginBase.py => StorageBase.py} | 2 +- apex/utils.py | 12 +++ setup.py | 3 +- 7 files changed, 131 insertions(+), 22 deletions(-) create mode 100644 apex/database/DynamoDB.py rename apex/database/{StoragePluginBase.py => StorageBase.py} (92%) diff --git a/apex/archive.py b/apex/archive.py index 3d0f6d17..889d66c3 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -11,7 +11,8 @@ update_dict, return_prop_list ) -from apex.database.MongoDB import MongoDBPlugin +from apex.database.MongoDB import MongoDB +from apex.database.DynamoDB import DynamoDB from apex.config import Config @@ -111,12 +112,11 @@ def archive(relax_param, props_param, config, work_dir, flow_type): data_dict['_id'] = data_id if config.database_type == 'mongodb': - mongo = MongoDBPlugin( + mongo = MongoDB( name=data_id, - database_name=config.mongodb_config_dict["database"], - collection_name=config.mongodb_config_dict["collection"], - host=config.mongodb_config_dict["host"], - port=config.mongodb_config_dict["port"], + database_name=config.mongodb_database, + collection_name=config.mongodb_collection, + **config.mongodb_config_dict ) if config.archive_method == 'sync': mongo.sync(data_dict, data_id, depth=2) @@ -124,6 +124,18 @@ def archive(relax_param, props_param, config, work_dir, flow_type): mongo.record(data_dict, data_id) else: raise RuntimeError(f'unrecognized result archive method: {config.archive_method}') + elif config.database_type == 'dynamodb': + dynamo = DynamoDB( + name=data_id, + table_name=config.dynamodb_table_name, + **config.dynamodb_config_dict + ) + if config.archive_method == 'sync': + dynamo.sync(data_dict, data_id, depth=2) + elif config.archive_method == 'record': + dynamo.record(data_dict, data_id) + else: + raise RuntimeError(f'unrecognized result archive method: {config.archive_method}') def archive_result(parameter, config_file, work_dir, user_flow_type): @@ -145,3 +157,5 @@ def archive_result(parameter, config_file, work_dir, user_flow_type): work_dir_list.sort() for ii in work_dir_list: archive(relax_param, props_param, config, ii, flow_type) + + print('Complete!') diff --git a/apex/config.py b/apex/config.py index bd086f3d..e265e988 100644 --- a/apex/config.py +++ b/apex/config.py @@ -64,16 +64,21 @@ class Config: abacus_image_name: str = None abacus_run_command: str = None is_bohrium_dflow: bool = False - database_type: str = 'mongodb' + database_type: str = None archive_method: str = 'sync' archive_key: str = None # MongoDB config mongodb_config: dict = None - mongo_database: str = "APEX" - mongo_collection: str = "default_collection" - mongo_host: str = "localhost" - mongo_port: int = 27017 + mongodb_host: str = "localhost" + mongodb_port: int = 27017 + + mongodb_database: str = "apex_results" + mongodb_collection: str = "default_collection" + + # DynamoDB config + dynamodb_config: dict = None + dynamodb_table_name: str = "apex_results" def __post_init__(self): # judge if running dflow on the Bohrium @@ -213,15 +218,20 @@ def dispatcher_config_dict(self): @property def mongodb_config_dict(self): mongodb_config = { - "database": self.mongo_database, - "collection": self.mongo_collection, - "host": self.mongo_host, - "port": self.mongo_port + "host": self.mongodb_host, + "port": self.mongodb_port } if self.mongodb_config: update_dict(mongodb_config, self.mongodb_config) return mongodb_config + @property + def dynamodb_config_dict(self): + dynamodb_config = {} + if self.mongodb_config: + update_dict(dynamodb_config, self.dynamodb_config) + return dynamodb_config + @property def basic_config_dict(self): basic_config = { diff --git a/apex/database/DynamoDB.py b/apex/database/DynamoDB.py new file mode 100644 index 00000000..63b778eb --- /dev/null +++ b/apex/database/DynamoDB.py @@ -0,0 +1,73 @@ +import boto3 +import datetime +import logging +import time +from boto3.dynamodb.conditions import Key +from botocore.exceptions import ClientError +from apex.database.StorageBase import StorageBase +from apex.utils import update_dict, convert_floats_to_decimals + + +class DynamoDB(StorageBase): + def __init__(self, name: str, table_name: str, **kwargs): + super().__init__(name) + kwargs["service_name"] = 'dynamodb' + self.dynamodb = boto3.resource(**kwargs) + try: + self.dynamodb.meta.client.describe_table(TableName=table_name) + except ClientError as e: + if e.response['Error']['Code'] == 'ResourceNotFoundException': + # The table doesn't exist, we create it + logging.info(msg=f'DynamoDB table (name: {table_name}) not exist, will create it') + self.dynamodb.create_table( + TableName=table_name, + KeySchema=[{'AttributeName': 'id', 'KeyType': 'HASH'}], + AttributeDefinitions=[{'AttributeName': 'id', 'AttributeType': 'S'}], + ProvisionedThroughput={'ReadCapacityUnits': 5, 'WriteCapacityUnits': 5} + ) + # Wait until the table exists. + while True: + logging.info(msg=f'waiting for creation of table...') + response = self.dynamodb.meta.client.describe_table(TableName=table_name) + status = response['Table']['TableStatus'] + if status == 'ACTIVE': + logging.info(msg=f'table creation is successful (name: {table_name})') + break + time.sleep(2) # Wait for 5 seconds before checking again + else: + raise # re-raise the exception if it's not because the table doesn't exist + self.table = self.dynamodb.Table(table_name) + + def sync(self, data: dict, id_field: str, depth: int=10000): + """synchronize dict data to DynamoDB""" + data = convert_floats_to_decimals(data) + logging.info(msg=f'Synchronize data into DynamoDB {self.table}') + response = self.table.get_item(Key={'id': id_field}) + orig_dict = response.get('Item', None) + if orig_dict is not None: + logging.info(msg=f'Synchronizing with exist dataset (id: {id_field})') + update_dict(orig_dict, data, depth) + self.table.put_item(Item=orig_dict) + else: + logging.info(msg=f'Creating new dataset (id: {id_field})') + data['id'] = id_field + self.table.put_item(Item=data) + + def record(self, data: dict, id_field: str): + """record dict data to DynamoDB""" + data = convert_floats_to_decimals(data) + logging.info(msg=f'Synchronize data into DynamoDB {self.table}') + # get timestamp + timestamp = datetime.datetime.now().isoformat() + the_id = f'[{timestamp}]:{id_field}' + logging.info(msg=f'Creating new dataset (id: {the_id})') + data['id'] = the_id + self.table.put_item(Item=data) + + def load_json(self, query): + """load JSON from DynamoDB""" + response = self.table.scan(FilterExpression=Key('id').eq(query)) + return response['Items'] + + def close(self): + pass # No close operation needed for DynamoDB with Boto3 diff --git a/apex/database/MongoDB.py b/apex/database/MongoDB.py index bdc2b125..616e6cc3 100644 --- a/apex/database/MongoDB.py +++ b/apex/database/MongoDB.py @@ -2,21 +2,20 @@ import datetime from pymongo import MongoClient from bson.json_util import dumps, loads -from apex.database.StoragePluginBase import StoragePluginBase +from apex.database.StorageBase import StorageBase from apex.utils import update_dict -class MongoDBPlugin(StoragePluginBase): +class MongoDB(StorageBase): def __init__( self, name: str, database_name: str, collection_name: str, - host: str = 'localhost', - port: int = 27017 + **kwargs ): super().__init__(name) - self.client = MongoClient(host, port) + self.client = MongoClient(**kwargs) self.db = self.client[database_name] self.collection = self.db[collection_name] diff --git a/apex/database/StoragePluginBase.py b/apex/database/StorageBase.py similarity index 92% rename from apex/database/StoragePluginBase.py rename to apex/database/StorageBase.py index 3c191a8d..af5c4292 100644 --- a/apex/database/StoragePluginBase.py +++ b/apex/database/StorageBase.py @@ -1,4 +1,4 @@ -class StoragePluginBase: +class StorageBase: def __init__(self, name): self.name = name diff --git a/apex/utils.py b/apex/utils.py index bcd9c3a2..f680ba70 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -2,6 +2,7 @@ import os from typing import Type from monty.serialization import loadfn +from decimal import Decimal from dflow.python import OP from dflow.python import upload_packages from fpop.vasp import RunVasp @@ -177,6 +178,17 @@ def update_dict(d_base: dict, d_new: dict, depth=10000) -> None: d_base[k] = v +def convert_floats_to_decimals(obj): + if isinstance(obj, float): + return Decimal(str(obj)) + elif isinstance(obj, dict): + return {k: convert_floats_to_decimals(v) for k, v in obj.items()} + elif isinstance(obj, (list, tuple)): + return [convert_floats_to_decimals(x) for x in obj] + else: + return obj + + def json2dict(function): def wrapper(*args, **kwargs): # try to convert json to dict for arguments passed as args diff --git a/setup.py b/setup.py index 9f933608..5ea185c2 100644 --- a/setup.py +++ b/setup.py @@ -24,7 +24,8 @@ "matplotlib", "seekpath", "fpop>=0.0.7", - "boto3" + "boto3", + "pymongo" ], classifiers=[ "Programming Language :: Python :: 3", From e73fddae3a36a07f9e1d4cc9b0087aa47358f9c2 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Wed, 15 Nov 2023 13:37:15 +0800 Subject: [PATCH 007/123] feat: add DynamoDB.py to support DynamoDB --- apex/archive.py | 46 +++++++++++++++----------------- apex/database/DatabaseFactory.py | 13 +++++++++ apex/database/DynamoDB.py | 4 +-- apex/database/MongoDB.py | 4 +-- apex/database/StorageBase.py | 25 ++++++++++++++--- apex/flow.py | 2 +- apex/submit.py | 4 +-- apex/utils.py | 2 +- 8 files changed, 64 insertions(+), 36 deletions(-) create mode 100644 apex/database/DatabaseFactory.py diff --git a/apex/archive.py b/apex/archive.py index 889d66c3..0d22a1d1 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -11,12 +11,11 @@ update_dict, return_prop_list ) -from apex.database.MongoDB import MongoDB -from apex.database.DynamoDB import DynamoDB +from apex.database.DatabaseFactory import DatabaseFactory from apex.config import Config -class ResultArchive: +class ResultStorage: def __init__( self, work_dir @@ -84,7 +83,7 @@ def sync_props(self, props_param: dict): f"Property task is not complete, will skip result extraction from {prop_dir}" ) continue - logging.info(msg=f"extracting results from {prop_dir}") + logging.info(msg=f"extract results from {prop_dir}") conf_key = os.path.relpath(ii, self.work_dir) result_dict = loadfn(result) param_dict = loadfn(param) @@ -96,7 +95,7 @@ def sync_props(self, props_param: dict): def archive(relax_param, props_param, config, work_dir, flow_type): print(f'Archive {work_dir}') # extract results json - store = ResultArchive(work_dir) + store = ResultStorage(work_dir) if relax_param and flow_type != 'props': store.sync_relax(relax_param) if props_param and flow_type != 'relax': @@ -111,31 +110,30 @@ def archive(relax_param, props_param, config, work_dir, flow_type): data_dict = json.loads(data_json_str) data_dict['_id'] = data_id + # connect to database if config.database_type == 'mongodb': - mongo = MongoDB( - name=data_id, - database_name=config.mongodb_database, - collection_name=config.mongodb_collection, + database = DatabaseFactory.create_database( + 'mongodb', + data_id, + config.mongodb_database, + config.mongodb_collection, **config.mongodb_config_dict ) - if config.archive_method == 'sync': - mongo.sync(data_dict, data_id, depth=2) - elif config.archive_method == 'record': - mongo.record(data_dict, data_id) - else: - raise RuntimeError(f'unrecognized result archive method: {config.archive_method}') elif config.database_type == 'dynamodb': - dynamo = DynamoDB( - name=data_id, - table_name=config.dynamodb_table_name, + database = DatabaseFactory.create_database( + 'dynamodb', + data_id, + config.dynamodb_table_name, **config.dynamodb_config_dict ) - if config.archive_method == 'sync': - dynamo.sync(data_dict, data_id, depth=2) - elif config.archive_method == 'record': - dynamo.record(data_dict, data_id) - else: - raise RuntimeError(f'unrecognized result archive method: {config.archive_method}') + else: + raise RuntimeError(f'unrecognized result archive method: {config.archive_method}') + + # archive results + if config.archive_method == 'sync': + database.sync(data_dict, data_id, depth=2) + elif config.archive_method == 'record': + database.record(data_dict, data_id) def archive_result(parameter, config_file, work_dir, user_flow_type): diff --git a/apex/database/DatabaseFactory.py b/apex/database/DatabaseFactory.py new file mode 100644 index 00000000..f47d1362 --- /dev/null +++ b/apex/database/DatabaseFactory.py @@ -0,0 +1,13 @@ +from .DynamoDB import DynamoDBClient +from .MongoDB import MongoDBClient + + +class DatabaseFactory: + @staticmethod + def create_database(method, *args, **kwargs): + if method == 'mongodb': + return MongoDBClient(*args, **kwargs) + elif method == 'dynamodb': + return DynamoDBClient(*args, **kwargs) + else: + raise TypeError(f"Not supported database type: {method}") diff --git a/apex/database/DynamoDB.py b/apex/database/DynamoDB.py index 63b778eb..d1f7e944 100644 --- a/apex/database/DynamoDB.py +++ b/apex/database/DynamoDB.py @@ -8,7 +8,7 @@ from apex.utils import update_dict, convert_floats_to_decimals -class DynamoDB(StorageBase): +class DynamoDBClient(StorageBase): def __init__(self, name: str, table_name: str, **kwargs): super().__init__(name) kwargs["service_name"] = 'dynamodb' @@ -38,7 +38,7 @@ def __init__(self, name: str, table_name: str, **kwargs): raise # re-raise the exception if it's not because the table doesn't exist self.table = self.dynamodb.Table(table_name) - def sync(self, data: dict, id_field: str, depth: int=10000): + def sync(self, data: dict, id_field: str, depth: int = 9999): """synchronize dict data to DynamoDB""" data = convert_floats_to_decimals(data) logging.info(msg=f'Synchronize data into DynamoDB {self.table}') diff --git a/apex/database/MongoDB.py b/apex/database/MongoDB.py index 616e6cc3..12e9bada 100644 --- a/apex/database/MongoDB.py +++ b/apex/database/MongoDB.py @@ -6,7 +6,7 @@ from apex.utils import update_dict -class MongoDB(StorageBase): +class MongoDBClient(StorageBase): def __init__( self, name: str, @@ -19,7 +19,7 @@ def __init__( self.db = self.client[database_name] self.collection = self.db[collection_name] - def sync(self, data: dict, id_field: str, depth: int = 10000): + def sync(self, data: dict, id_field: str, depth: int = 9999): """synchronize dict data to MongoDB""" logging.info(msg=f'synchronize data into MongoDB {self.collection}') if self.collection.count_documents({'_id': id_field}, limit=1) != 0: diff --git a/apex/database/StorageBase.py b/apex/database/StorageBase.py index af5c4292..2b845593 100644 --- a/apex/database/StorageBase.py +++ b/apex/database/StorageBase.py @@ -1,12 +1,29 @@ -class StorageBase: +from abc import ABC, abstractmethod + + +class StorageBase(ABC): def __init__(self, name): + """ + Initiation of database + + Parameters + ---------- + parameter : name + """ self.name = name + @abstractmethod def sync(self, data: dict, id_field: str, depth: int): - raise NotImplementedError + pass + @abstractmethod def record(self, data: dict, id_field: str): - raise NotImplementedError + pass + + @abstractmethod + def load_json(self, query): + pass + @abstractmethod def close(self): - raise NotImplementedError + pass diff --git a/apex/flow.py b/apex/flow.py index e5ed5030..ad6b3e8a 100644 --- a/apex/flow.py +++ b/apex/flow.py @@ -25,7 +25,7 @@ upload_packages.append(__file__) -class FlowFactory: +class FlowGenerator: def __init__( self, make_image: str, diff --git a/apex/submit.py b/apex/submit.py index 1ece0904..a14ab568 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -13,7 +13,7 @@ from apex.archive import archive from apex.config import Config -from apex.flow import FlowFactory +from apex.flow import FlowGenerator from apex.utils import judge_flow @@ -120,7 +120,7 @@ def submit_workflow( upload_python_packages.extend(list(dpdata.__path__)) upload_python_packages.extend(list(phonolammps.__path__)) - flow = FlowFactory( + flow = FlowGenerator( make_image=make_image, run_image=run_image, post_image=post_image, diff --git a/apex/utils.py b/apex/utils.py index f680ba70..93d420ea 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -167,7 +167,7 @@ def sepline(ch="-", sp="-", screen=False): ch.center(MaxLength, sp) -def update_dict(d_base: dict, d_new: dict, depth=10000) -> None: +def update_dict(d_base: dict, d_new: dict, depth=9999) -> None: depth -= 1 if d_new is None: return None From 5ae7e5b977885a357c2241b1cb9c6bd4e0332808 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Wed, 22 Nov 2023 20:34:20 +0800 Subject: [PATCH 008/123] feat: add database client and archive.py for result archive --- apex/archive.py | 59 ++++++++++++++++++----- apex/config.py | 2 +- apex/database/DynamoDB.py | 12 ++--- apex/database/MongoDB.py | 16 +++++-- apex/main.py | 34 ++++++++++++- apex/op/property_ops.py | 3 ++ apex/report.py | 97 ++++++++++++++++++++++++++++++++++++++ apex/submit.py | 2 +- docs/images/apex_demo.png | Bin 322958 -> 434986 bytes setup.py | 2 + 10 files changed, 201 insertions(+), 26 deletions(-) create mode 100644 apex/report.py diff --git a/apex/archive.py b/apex/archive.py index 0d22a1d1..fcd179c7 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -16,10 +16,7 @@ class ResultStorage: - def __init__( - self, - work_dir - ): + def __init__(self, work_dir): self.work_dir = Path(work_dir).absolute() self.result_dict = {'work_path': str(self.work_dir)} @@ -63,7 +60,7 @@ def sync_relax(self, relax_param: dict): update_dict(self.result_dict, new_dict) @json2dict - def sync_props(self, props_param: dict): + def sync_props(self, props_param: dict, archive_tasks: bool = False): # sync results from property test confs = props_param["structures"] interaction = props_param["interaction"] @@ -78,16 +75,39 @@ def sync_props(self, props_param: dict): prop_dir = os.path.join(ii, jj) result = os.path.join(prop_dir, 'result.json') param = os.path.join(prop_dir, 'param.json') + task_list_path = os.path.join(prop_dir, 'task_list.json') if not os.path.isfile(result): logging.warning( - f"Property task is not complete, will skip result extraction from {prop_dir}" + f"Property post-process is not complete, will skip result extraction from {prop_dir}" ) continue logging.info(msg=f"extract results from {prop_dir}") conf_key = os.path.relpath(ii, self.work_dir) result_dict = loadfn(result) - param_dict = loadfn(param) + try: + param_dict = loadfn(param) + except FileNotFoundError: + logging.warning(f'{param} file not found') + param_dict = None prop_dict = {"parameter": param_dict, "result": result_dict} + # extract running details of each task + if archive_tasks: + logging.debug(msg='Archive running details of tasks...') + logging.warning( + msg='You are trying to archive detailed running log of each task into database,' + 'which may exceed the limitation of database allowance.' + 'Please consider split the data or only archive details of the most important property.' + ) + try: + task_list = loadfn(task_list_path) + result_task_path = [os.path.join(prop_dir, task, 'result_task.json') for task in task_list] + except FileNotFoundError: + logging.warning(f'{task_list_path} file not found, will track all tasks listed {prop_dir}') + result_task_path = glob.glob(os.path.join(prop_dir, 'task.*', 'result_task.json')) + result_task_path.sort() + task_result_list = [loadfn(kk) for kk in result_task_path] + prop_dict["tasks"] = task_result_list + new_dict = {conf_key: {jj: prop_dict}} update_dict(self.result_dict, new_dict) @@ -99,7 +119,7 @@ def archive(relax_param, props_param, config, work_dir, flow_type): if relax_param and flow_type != 'props': store.sync_relax(relax_param) if props_param and flow_type != 'relax': - store.sync_props(props_param) + store.sync_props(props_param, config.archive_tasks) # define archive key if config.archive_key: @@ -112,6 +132,7 @@ def archive(relax_param, props_param, config, work_dir, flow_type): # connect to database if config.database_type == 'mongodb': + logging.info(msg='Use database type: MongoDB') database = DatabaseFactory.create_database( 'mongodb', data_id, @@ -120,6 +141,7 @@ def archive(relax_param, props_param, config, work_dir, flow_type): **config.mongodb_config_dict ) elif config.database_type == 'dynamodb': + logging.info(msg='Use database type: DynamoDB') database = DatabaseFactory.create_database( 'dynamodb', data_id, @@ -131,12 +153,19 @@ def archive(relax_param, props_param, config, work_dir, flow_type): # archive results if config.archive_method == 'sync': + logging.debug(msg='Archive method: sync') database.sync(data_dict, data_id, depth=2) elif config.archive_method == 'record': + logging.debug(msg='Archive method: record') database.record(data_dict, data_id) + else: + raise TypeError( + f'Unrecognized archive method: {config.archive_method}. ' + f"Should select from 'sync' and 'record'." + ) -def archive_result(parameter, config_file, work_dir, user_flow_type): +def archive_result(parameter, config_file, work_dir, user_flow_type, database, method, archive_tasks): print('-------Archive result Mode-------') try: config_dict = loadfn(config_file) @@ -145,15 +174,23 @@ def archive_result(parameter, config_file, work_dir, user_flow_type): 'Please prepare global.json under current work direction ' 'or use optional argument: -c to indicate a specific json file.' ) - config = Config(**config_dict) + global_config = Config(**config_dict) _, _, flow_type, relax_param, props_param = judge_flow(parameter, user_flow_type) + # re-specify args + if database: + global_config.database_type = database + if method: + global_config.archive_method = method + if archive_tasks: + global_config.archive_tasks = archive_tasks + work_dir_list = [] for ii in work_dir: glob_list = glob.glob(os.path.abspath(ii)) work_dir_list.extend(glob_list) work_dir_list.sort() for ii in work_dir_list: - archive(relax_param, props_param, config, ii, flow_type) + archive(relax_param, props_param, global_config, ii, flow_type) print('Complete!') diff --git a/apex/config.py b/apex/config.py index e265e988..4232ea72 100644 --- a/apex/config.py +++ b/apex/config.py @@ -67,12 +67,12 @@ class Config: database_type: str = None archive_method: str = 'sync' archive_key: str = None + archive_tasks: bool = False # MongoDB config mongodb_config: dict = None mongodb_host: str = "localhost" mongodb_port: int = 27017 - mongodb_database: str = "apex_results" mongodb_collection: str = "default_collection" diff --git a/apex/database/DynamoDB.py b/apex/database/DynamoDB.py index d1f7e944..9e5e77da 100644 --- a/apex/database/DynamoDB.py +++ b/apex/database/DynamoDB.py @@ -27,11 +27,11 @@ def __init__(self, name: str, table_name: str, **kwargs): ) # Wait until the table exists. while True: - logging.info(msg=f'waiting for creation of table...') + logging.info(msg=f'Waiting for table to be created...') response = self.dynamodb.meta.client.describe_table(TableName=table_name) status = response['Table']['TableStatus'] if status == 'ACTIVE': - logging.info(msg=f'table creation is successful (name: {table_name})') + logging.info(msg=f'Table creation is successful (name: {table_name})') break time.sleep(2) # Wait for 5 seconds before checking again else: @@ -45,22 +45,22 @@ def sync(self, data: dict, id_field: str, depth: int = 9999): response = self.table.get_item(Key={'id': id_field}) orig_dict = response.get('Item', None) if orig_dict is not None: - logging.info(msg=f'Synchronizing with exist dataset (id: {id_field})') + logging.info(msg=f'Synchronize data with exist dataset (id: {id_field})') update_dict(orig_dict, data, depth) self.table.put_item(Item=orig_dict) else: - logging.info(msg=f'Creating new dataset (id: {id_field})') + logging.info(msg=f'Creating new dataset... (id: {id_field})') data['id'] = id_field self.table.put_item(Item=data) def record(self, data: dict, id_field: str): """record dict data to DynamoDB""" data = convert_floats_to_decimals(data) - logging.info(msg=f'Synchronize data into DynamoDB {self.table}') + logging.info(msg=f'Record data into DynamoDB {self.table}') # get timestamp timestamp = datetime.datetime.now().isoformat() the_id = f'[{timestamp}]:{id_field}' - logging.info(msg=f'Creating new dataset (id: {the_id})') + logging.info(msg=f'Creating new dataset... (id: {the_id})') data['id'] = the_id self.table.put_item(Item=data) diff --git a/apex/database/MongoDB.py b/apex/database/MongoDB.py index 12e9bada..6cfbe64f 100644 --- a/apex/database/MongoDB.py +++ b/apex/database/MongoDB.py @@ -16,28 +16,34 @@ def __init__( ): super().__init__(name) self.client = MongoClient(**kwargs) + # Send a ping to confirm a successful connection + try: + self.client.admin.command('ping') + logging.info(msg="Successfully connected to MongoDB!") + except Exception as e: + raise e self.db = self.client[database_name] self.collection = self.db[collection_name] def sync(self, data: dict, id_field: str, depth: int = 9999): """synchronize dict data to MongoDB""" - logging.info(msg=f'synchronize data into MongoDB {self.collection}') + logging.info(msg=f'Synchronize data into MongoDB {self.collection}') if self.collection.count_documents({'_id': id_field}, limit=1) != 0: - logging.info(msg=f'synchronizing with exist dataset (_id: {id_field})') + logging.info(msg=f'Synchronizing with exist dataset (_id: {id_field})') orig_dict = self.collection.find_one({'_id': id_field}) update_dict(orig_dict, data, depth) self.collection.update_one({'_id': id_field}, {"$set": orig_dict}) else: - logging.info(msg=f'creating new dataset (_id: {id_field})') + logging.info(msg=f'Creating new dataset... (_id: {id_field})') self.collection.insert_one(data) def record(self, data: dict, id_field: str): """record dict data to MongoDB""" - logging.info(msg=f'synchronize data into MongoDB {self.collection}') + logging.info(msg=f'Record data into MongoDB {self.collection}') # get timestamp timestamp = datetime.datetime.now().isoformat() _id = f'[{timestamp}]:{id_field}' - logging.info(msg=f'creating new dataset (_id: {_id})') + logging.info(msg=f'Creating new dataset... (_id: {_id})') data['_id'] = _id self.collection.insert_one(data) diff --git a/apex/main.py b/apex/main.py index eba63bc5..274e53aa 100644 --- a/apex/main.py +++ b/apex/main.py @@ -24,6 +24,7 @@ def parse_args(): action="version", version=f"APEX v{__version__}" ) + ########################################## # Submit parser_submit = subparsers.add_parser( @@ -62,6 +63,7 @@ def parse_args(): choices=['relax', 'props', 'joint'], help="(Optional) Specify type of workflow to submit: (relax | props | joint)" ) + ########################################## # Single step local test mode parser_test = subparsers.add_parser( @@ -90,6 +92,7 @@ def parse_args(): default='./global.json', help="The json file to config the dpdispatcher", ) + ########################################## # Archive results parser_archive = subparsers.add_parser( @@ -116,7 +119,31 @@ def parse_args(): parser_archive.add_argument( '-f', "--flow", choices=['relax', 'props', 'joint'], - help="(Optional) Specify type of workflow: (relax | props | joint)") + help="(Optional) Specify type of workflow's results to archive: (relax | props | joint)" + ) + parser_archive.add_argument( + '-d', "--database", + choices=['mongodb', 'dynamodb'], + help="(Optional) Specify type of database: (mongodb | dynamodb)" + ) + parser_archive.add_argument( + '-m', "--method", + choices=['sync', 'record'], + help="(Optional) Specify archive method: (sync | record)" + ) + parser_archive.add_argument( + "-t", "--tasks", + action="store_true", + help="Whether to archive running details of each task (default: False)" + ) + + ########################################## + # Report + parser_report = subparsers.add_parser( + "plot", + help="Generate html graphic result report", + formatter_class=argparse.ArgumentDefaultsHelpFormatter + ) parsed_args = parser.parse_args() # print help if no parser @@ -152,7 +179,10 @@ def main(): parameter=args.parameter, config_file=args.config, work_dir=args.work, - user_flow_type=args.flow + user_flow_type=args.flow, + database=args.database, + method=args.method, + archive_tasks=args.tasks ) else: raise RuntimeError( diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py index a684f794..3ea5f74d 100644 --- a/apex/op/property_ops.py +++ b/apex/op/property_ops.py @@ -161,6 +161,9 @@ def execute( ) # generate same KPOINTS file for elastic when doing VASP task_list.sort() + os.chdir(path_to_prop) + task_list_name = {'task_list': glob.glob('task.*').sort()} + dumpfn(task_list_name, 'task_list.json') os.chdir(input_work_path) task_list_str = glob.glob(path_to_prop + '/' + 'task.*') task_list_str.sort() diff --git a/apex/report.py b/apex/report.py new file mode 100644 index 00000000..904d30dd --- /dev/null +++ b/apex/report.py @@ -0,0 +1,97 @@ +import dash +from dash import dcc, html +from dash.dependencies import Input, Output +import plotly.graph_objects as go +import numpy as np +import pandas as pd +from dash import dash_table +import webbrowser +from threading import Timer + +np.random.seed(0) + +# create data +dataA = pd.DataFrame({ + 'x': np.random.normal(1, 2, 100), + 'y': np.random.normal(2, 3, 100), +}) + +dataB = pd.DataFrame({ + 'x': np.random.normal(3, 4, 100), + 'y': np.random.normal(4, 5, 100), +}) + +dataC = pd.DataFrame({ + 'x': np.random.normal(5, 6, 100), + 'y': np.random.normal(6, 7, 100), +}) + +# create dash app +app = dash.Dash(__name__) + +# define frontend layout +app.layout = html.Div([ + dcc.Dropdown( + id='dropdown', + options=[ + {'label': 'Dataset A (Table)', 'value': 'A'}, + {'label': 'Dataset B (Table + Scatter Plot)', 'value': 'B'}, + {'label': 'Dataset C (Table + Line Plot)', 'value': 'C'}, + ], + value='A' + ), + dcc.Graph(id='graph', style={'display': 'none'}), + html.Div(id='table') +]) + + +# define graphic update function +@app.callback( + Output('graph', 'figure'), + Output('graph', 'style'), + Input('dropdown', 'value') +) +def update_graph(selected_dataset): + fig = go.Figure() + style = {'display': 'none'} + if selected_dataset == 'B': + fig.add_trace(go.Scatter(x=dataB['x'], y=dataB['y'], mode='markers')) + style = {'display': 'block'} + elif selected_dataset == 'C': + fig.add_trace(go.Scatter(x=dataC['x'], y=dataC['y'], mode='lines')) + style = {'display': 'block'} + + return fig, style + + +# define table update function +@app.callback( + Output('table', 'children'), + Output('table', 'style'), + Input('dropdown', 'value') +) +def update_table(selected_dataset): + style = {'display': 'block'} + if selected_dataset == 'A': + data = dataA + elif selected_dataset == 'B': + data = dataB + else: + data = dataC + + table = dash_table.DataTable( + data=data.to_dict('records'), + columns=[{'name': i, 'id': i} for i in data.columns], + ) + + return table, style + + +def open_webpage(): + webbrowser.open_new('http://127.0.0.1:8050/') + + +if __name__ == '__main__': + # Open webpage after app is started + Timer(1.5, open_webpage).start() + app.run_server(debug=True) diff --git a/apex/submit.py b/apex/submit.py index a14ab568..05d3b223 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -118,7 +118,7 @@ def submit_workflow( upload_python_packages.extend(list(apex.__path__)) upload_python_packages.extend(list(fpop.__path__)) upload_python_packages.extend(list(dpdata.__path__)) - upload_python_packages.extend(list(phonolammps.__path__)) + #upload_python_packages.extend(list(phonolammps.__path__)) flow = FlowGenerator( make_image=make_image, diff --git a/docs/images/apex_demo.png b/docs/images/apex_demo.png index 53938bbd3e6c128dc518977031d437036ba02c24..948190304e5887b2e57b1db4c16eb333f4bbade2 100644 GIT binary patch literal 434986 zcmeFZ2T)Yowl>-{QII4cl94DNpyW&|A{iuS5J{4eoP#K+h-8qQ1tdw%K~c#$XOt|^ z z!S07Zu+DI>z&naJaRVR_+#)L}sYh~BQuL3U94xGC%^?uk*Rk=~8tQA;0xrFWs5mpK z`;%M(A!_#t=^I1kWuY&wncjayEcz3-@D>9@dhsf|^ykX{(dRmkOo%mFn&?Ac)p1?7 z)tSX4_&no2>%Gz=e3`%-y|Vke*Fm-;=z-|DUTIU7(TwH zn{38JFo9>nffmmVyK#bVz{?Z&jQHU$)by*&t8ERRhdt5%?i(Zz$=E-B3z?s;^Ar~4msqS&x 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5ea185c2..88ca431d 100644 --- a/setup.py +++ b/setup.py @@ -22,6 +22,8 @@ "phonoLAMMPS", "phonopy", "matplotlib", + "plotly", + "dash", "seekpath", "fpop>=0.0.7", "boto3", From c9b1c83849b2f0de1409c6e0c4154ec94a3049d3 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 28 Nov 2023 13:27:08 +0800 Subject: [PATCH 009/123] feat(unfinished): add DASH reporter function for local results visualization (EOS.py, Gamma.py, Phonon.py) --- apex/archive.py | 93 +++++++-------- apex/config.py | 10 +- apex/core/common_equi.py | 3 + apex/core/common_prop.py | 26 ++++- apex/core/property/EOS.py | 63 ++++++++++- apex/core/property/Elastic.py | 62 ++++++++++ apex/core/property/Gamma.py | 73 ++++++++++++ apex/core/property/Interstitial.py | 62 ++++++++++ apex/core/property/Phonon.py | 125 ++++++++++++++++++++- apex/core/property/Property.py | 48 +++++++- apex/core/property/Relaxation.py | 87 ++++++++++++++ apex/core/property/Surface.py | 63 ++++++++++- apex/core/property/Vacancy.py | 63 ++++++++++- apex/main.py | 38 ++++--- apex/report.py | 147 +++++++++--------------- apex/reporter/DashReportApp.py | 175 +++++++++++++++++++++++++++++ apex/reporter/__init__.py | 0 apex/submit.py | 23 +--- apex/utils.py | 24 ++++ 19 files changed, 995 insertions(+), 190 deletions(-) create mode 100644 apex/core/property/Relaxation.py create mode 100644 apex/reporter/DashReportApp.py create mode 100644 apex/reporter/__init__.py diff --git a/apex/archive.py b/apex/archive.py index fcd179c7..30c8f7a2 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -4,7 +4,7 @@ import os from pathlib import Path from monty.json import MontyEncoder -from monty.serialization import loadfn +from monty.serialization import loadfn, dumpfn from apex.utils import ( judge_flow, json2dict, @@ -13,6 +13,7 @@ ) from apex.database.DatabaseFactory import DatabaseFactory from apex.config import Config +from apex.utils import load_config_file class ResultStorage: @@ -112,30 +113,13 @@ def sync_props(self, props_param: dict, archive_tasks: bool = False): update_dict(self.result_dict, new_dict) -def archive(relax_param, props_param, config, work_dir, flow_type): - print(f'Archive {work_dir}') - # extract results json - store = ResultStorage(work_dir) - if relax_param and flow_type != 'props': - store.sync_relax(relax_param) - if props_param and flow_type != 'relax': - store.sync_props(props_param, config.archive_tasks) - - # define archive key - if config.archive_key: - data_id = config.archive_key - else: - data_id = str(store.work_dir_path) - data_json_str = json.dumps(store.result_data, cls=MontyEncoder, indent=4) - data_dict = json.loads(data_json_str) - data_dict['_id'] = data_id - +def connect_database(config): # connect to database if config.database_type == 'mongodb': logging.info(msg='Use database type: MongoDB') database = DatabaseFactory.create_database( 'mongodb', - data_id, + 'mongodb', config.mongodb_database, config.mongodb_collection, **config.mongodb_config_dict @@ -144,42 +128,61 @@ def archive(relax_param, props_param, config, work_dir, flow_type): logging.info(msg='Use database type: DynamoDB') database = DatabaseFactory.create_database( 'dynamodb', - data_id, + 'dynamodb', config.dynamodb_table_name, **config.dynamodb_config_dict ) else: - raise RuntimeError(f'unrecognized result archive method: {config.archive_method}') - - # archive results - if config.archive_method == 'sync': - logging.debug(msg='Archive method: sync') - database.sync(data_dict, data_id, depth=2) - elif config.archive_method == 'record': - logging.debug(msg='Archive method: record') - database.record(data_dict, data_id) - else: - raise TypeError( - f'Unrecognized archive method: {config.archive_method}. ' - f"Should select from 'sync' and 'record'." - ) + raise RuntimeError(f'unsupported database type: {config.database_type}') + return database -def archive_result(parameter, config_file, work_dir, user_flow_type, database, method, archive_tasks): +def archive(relax_param, props_param, config, work_dir, flow_type): + print(f'Archive {work_dir}') + # extract results json + store = ResultStorage(work_dir) + if relax_param and flow_type != 'props': + store.sync_relax(relax_param) + if props_param and flow_type != 'relax': + store.sync_props(props_param, config.archive_tasks) + + # define archive key + if config.archive_key: + data_id = config.archive_key + else: + data_id = str(store.work_dir_path) + dump_file = os.path.join(store.work_dir_path, 'all_result.json') + dumpfn(store.result_data, dump_file, indent=4) + if config.database_type != 'local': + data_json_str = json.dumps(store.result_data, cls=MontyEncoder, indent=4) + data_dict = json.loads(data_json_str) + data_dict['_id'] = data_id + + database = connect_database(config) + # archive results database + if config.archive_method == 'sync': + logging.debug(msg='Archive method: sync') + database.sync(data_dict, data_id, depth=2) + elif config.archive_method == 'record': + logging.debug(msg='Archive method: record') + database.record(data_dict, data_id) + else: + raise TypeError( + f'Unrecognized archive method: {config.archive_method}. ' + f"Should select from 'sync' and 'record'." + ) + + +def archive_result(parameter, config_file, work_dir, user_flow_type, database_type, method, archive_tasks): print('-------Archive result Mode-------') - try: - config_dict = loadfn(config_file) - except FileNotFoundError: - raise FileNotFoundError( - 'Please prepare global.json under current work direction ' - 'or use optional argument: -c to indicate a specific json file.' - ) + config_dict = load_config_file(config_file) global_config = Config(**config_dict) + _, _, flow_type, relax_param, props_param = judge_flow(parameter, user_flow_type) # re-specify args - if database: - global_config.database_type = database + if database_type: + global_config.database_type = database_type if method: global_config.archive_method = method if archive_tasks: diff --git a/apex/config.py b/apex/config.py index 4232ea72..9f10d5bb 100644 --- a/apex/config.py +++ b/apex/config.py @@ -64,7 +64,7 @@ class Config: abacus_image_name: str = None abacus_run_command: str = None is_bohrium_dflow: bool = False - database_type: str = None + database_type: str = 'local' archive_method: str = 'sync' archive_key: str = None archive_tasks: bool = False @@ -94,7 +94,7 @@ def __post_init__(self): if not (self.context_type or self.machine): self.machine_dict = None elif self.context_type in ["Bohrium", "bohrium", - "BohriumContext", "boriumcontext"]: + "BohriumContext", "boriumcontext"]: self.machine_dict = { "batch_type": self.batch_type, "context_type": self.context_type, @@ -112,7 +112,7 @@ def __post_init__(self): if self.machine: update_dict(self.machine_dict, self.machine) elif self.context_type in ["SSHContext", "sshcontext", - "SSH", "ssh"]: + "SSH", "ssh"]: self.machine_dict = { "batch_type": self.batch_type, "context_type": self.context_type, @@ -130,7 +130,7 @@ def __post_init__(self): if self.machine: update_dict(self.machine_dict, self.machine) elif self.context_type in ["LocalContext", "localcontext" - "Local", "local"]: + "Local", "local"]: self.machine_dict = { "batch_type": self.batch_type, "context_type": self.context_type, @@ -141,7 +141,7 @@ def __post_init__(self): if self.machine: update_dict(self.machine_dict, self.machine) elif self.context_type in ["LazyLocalContext", "lazylocalcontext" - "LazyLocal", "lazylocal"]: + "LazyLocal", "lazylocal"]: self.machine_dict = { "batch_type": self.batch_type, "context_type": self.context_type, diff --git a/apex/core/common_equi.py b/apex/core/common_equi.py index 2c6be702..43657e68 100644 --- a/apex/core/common_equi.py +++ b/apex/core/common_equi.py @@ -206,3 +206,6 @@ def post_equi(confs, inter_param): inter = make_calculator(inter_param, poscar) res = inter.compute(ii) dumpfn(res, os.path.join(ii, "result.json"), indent=4) + + + diff --git a/apex/core/common_prop.py b/apex/core/common_prop.py index 2e782732..03a61f11 100644 --- a/apex/core/common_prop.py +++ b/apex/core/common_prop.py @@ -4,16 +4,17 @@ from monty.serialization import dumpfn from apex.core.calculator.calculator import make_calculator +from apex.core.property.Relaxation import Relaxation from apex.core.property.Elastic import Elastic from apex.core.property.EOS import EOS from apex.core.property.Gamma import Gamma from apex.core.property.Interstitial import Interstitial -from apex.core.lib.utils import create_path -from apex.core.lib.util import collect_task -from apex.core.lib.dispatcher import make_submission from apex.core.property.Surface import Surface from apex.core.property.Vacancy import Vacancy from apex.core.property.Phonon import Phonon +from apex.core.lib.utils import create_path +from apex.core.lib.util import collect_task +from apex.core.lib.dispatcher import make_submission from apex.utils import sepline, get_task_type, handle_prop_suffix from dflow.python import upload_packages upload_packages.append(__file__) @@ -21,6 +22,25 @@ lammps_task_type = ["deepmd", "meam", "eam_fs", "eam_alloy"] +def return_prop_class(prop_type: str): + if prop_type == 'relaxation': + return Relaxation + elif prop_type == 'eos': + return EOS + elif prop_type == 'elastic': + return Elastic + elif prop_type == 'surface': + return Surface + elif prop_type == 'interstitial': + return Interstitial + elif prop_type == 'vacancy': + return Vacancy + elif prop_type == 'gamma': + return Gamma + elif prop_type == 'phonon': + return Phonon + + def make_property_instance(parameters, inter_param): """ Make an instance of Property diff --git a/apex/core/property/EOS.py b/apex/core/property/EOS.py index 896437a6..51eb521e 100644 --- a/apex/core/property/EOS.py +++ b/apex/core/property/EOS.py @@ -3,9 +3,11 @@ import logging import os import re - +import pandas as pd import numpy as np from monty.serialization import dumpfn, loadfn +import plotly.graph_objs as go +from dash import dash_table from apex.core.calculator.lib import abacus_utils from apex.core.calculator.lib import vasp_utils @@ -288,3 +290,62 @@ def _compute_lower(self, output_file, all_tasks, all_res): json.dump(res_data, fp, indent=4) return res_data, ptr_data + + @staticmethod + def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(k) + epa.append(v) + df = pd.DataFrame({ + "VpA(A^3)": vpa, + "EpA(eV)": epa + }) + trace = go.Scatter( + name=name, + x=df['VpA(A^3)'], + y=df['EpA(eV)'], + mode='lines+markers', + ) + layout = go.Layout( + xaxis=dict( + title_text="VpA(A^3)", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ), + yaxis=dict( + title_text="EpA(eV)", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ) + ) + + return [trace], layout + + @staticmethod + def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(k) + epa.append(v) + df = pd.DataFrame({ + "VpA(A^3)": vpa, + "EpA(eV)": epa + }) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': '50%'}, + style_cell={'textAlign': 'left'} + ) + + return table diff --git a/apex/core/property/Elastic.py b/apex/core/property/Elastic.py index e4d94d0b..f040d18d 100644 --- a/apex/core/property/Elastic.py +++ b/apex/core/property/Elastic.py @@ -3,6 +3,7 @@ import os import re from shutil import copyfile +import pandas as pd from monty.serialization import dumpfn, loadfn from pymatgen.analysis.elasticity.elastic import ElasticTensor @@ -11,6 +12,9 @@ from pymatgen.core.structure import Structure from pymatgen.io.vasp import Incar, Kpoints +import plotly.graph_objs as go +from dash import dash_table + from apex.core.calculator.lib import abacus_utils from apex.core.calculator.lib import vasp_utils from apex.core.calculator.lib import abacus_scf @@ -296,3 +300,61 @@ def _compute_lower(self, output_file, all_tasks, all_res): dumpfn(res_data, output_file, indent=4) return res_data, ptr_data + + @staticmethod + def plotly_graph(res_data: dict, **kwargs) -> [go, go.layout]: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(k) + epa.append(v) + df = pd.DataFrame({ + "VpA(A^3)": vpa, + "EpA(eV)": epa + }) + trace = go.Scatter( + x=df['VpA(A^3)'], + y=df['EpA(eV)'], + mode='lines', + ) + layout = go.Layout( + xaxis=dict( + title_text="VpA(A^3)", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ), + yaxis=dict( + title_text="EpA(eV)", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ) + ) + + return trace, layout + + @staticmethod + def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(k) + epa.append(v) + df = pd.DataFrame({ + "VpA(A^3)": vpa, + "EpA(eV)": epa + }) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': '50%'}, + style_cell={'textAlign': 'center'} + ) + + return table diff --git a/apex/core/property/Gamma.py b/apex/core/property/Gamma.py index 21baa90d..99fe4071 100644 --- a/apex/core/property/Gamma.py +++ b/apex/core/property/Gamma.py @@ -3,6 +3,7 @@ import os import re import logging +import pandas as pd import dpdata import numpy as np @@ -11,6 +12,9 @@ from pymatgen.core.surface import SlabGenerator from pymatgen.analysis.diffraction.tem import TEMCalculator +import plotly.graph_objs as go +from dash import dash_table + from apex.core.calculator.lib import abacus_utils from apex.core.calculator.lib import vasp_utils from apex.core.property.Property import Property @@ -601,3 +605,72 @@ def _compute_lower(self, output_file, all_tasks, all_res): json.dump(res_data, fp, indent=4) return res_data, ptr_data + + @staticmethod + def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + displ = [] + fault_en = [] + struct_en = [] + equi_en = [] + for k, v in res_data.items(): + displ.append(k) + fault_en.append(v[0]) + struct_en.append((v[1])) + equi_en.append(v[2]) + df = pd.DataFrame({ + "displacement": displ, + "fault_en": fault_en + }) + trace = go.Scatter( + name=name, + x=df['displacement'], + y=df['fault_en'], + mode='lines+markers' + ) + layout = go.Layout( + xaxis=dict( + title_text="Displacement", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ), + yaxis=dict( + title_text="Fault Energy (J/m^2)", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ) + ) + + return [trace], layout + + @staticmethod + def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: + displ = [] + fault_en = [] + struct_en = [] + equi_en = [] + for k, v in res_data.items(): + displ.append(k) + fault_en.append(v[0]) + struct_en.append((v[1])) + equi_en.append(v[2]) + df = pd.DataFrame({ + "Displacement": displ, + "E_Fault (J/m^2)": fault_en, + "E_Slab (eV)": struct_en, + "E_Equilibrium (eV)": equi_en + }) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': '50%'}, + style_cell={'textAlign': 'left'} + ) + + return table diff --git a/apex/core/property/Interstitial.py b/apex/core/property/Interstitial.py index aab33c1e..e9dafd3f 100644 --- a/apex/core/property/Interstitial.py +++ b/apex/core/property/Interstitial.py @@ -3,12 +3,16 @@ import logging import os import re +import pandas as pd import numpy as np from monty.serialization import dumpfn, loadfn from pymatgen.analysis.defects.generators import InterstitialGenerator from pymatgen.core.structure import Structure +import plotly.graph_objs as go +from dash import dash_table + from apex.core.calculator.lib import abacus_utils from apex.core.calculator.lib import lammps_utils from apex.core.property.Property import Property @@ -501,3 +505,61 @@ def _compute_lower(self, output_file, all_tasks, all_res): json.dump(res_data, fp, indent=4) return res_data, ptr_data + + @staticmethod + def plotly_graph(res_data: dict, **kwargs) -> [go, go.layout]: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(k) + epa.append(v) + df = pd.DataFrame({ + "VpA(A^3)": vpa, + "EpA(eV)": epa + }) + trace = go.Scatter( + x=df['VpA(A^3)'], + y=df['EpA(eV)'], + mode='lines', + ) + layout = go.Layout( + xaxis=dict( + title_text="VpA(A^3)", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ), + yaxis=dict( + title_text="EpA(eV)", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ) + ) + + return trace, layout + + @staticmethod + def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(k) + epa.append(v) + df = pd.DataFrame({ + "VpA(A^3)": vpa, + "EpA(eV)": epa + }) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': '50%'}, + style_cell={'textAlign': 'center'} + ) + + return table diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index 88d74325..de3ac2e1 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -4,11 +4,17 @@ import os import shutil import re +import pandas as pd +import numpy as np +import matplotlib as plt import subprocess import dpdata from pathlib import Path from pymatgen.core.structure import Structure +import plotly.graph_objs as go +from dash import dash_table + from apex.core.structure import StructureInfo from apex.core.calculator.calculator import LAMMPS_TYPE from apex.core.calculator.lib import abacus_utils @@ -20,6 +26,13 @@ upload_packages.append(__file__) +def random_color(): + r = np.random.randint(0, 256) + g = np.random.randint(0, 256) + b = np.random.randint(0, 256) + return f'rgb({r}, {g}, {b})' + + class Phonon(Property): def __init__(self, parameter, inter_param=None): parameter["reproduce"] = parameter.get("reproduce", False) @@ -370,9 +383,24 @@ def task_type(self): def task_param(self): return self.parameter + @staticmethod + def unpack_band(band_out: str) -> list[list[dict]]: + branch_list = band_out.split('\n\n\n') + branch_list.pop() + unpacked_branch_list = [] + for ii in branch_list: + segment_list = ii.split('\n\n') + unpacked_segment_list = [] + for jj in segment_list: + point_list = jj.split('\n') + segment_dict = {float(kk.split()[0]): float(kk.split()[1]) for kk in point_list} + unpacked_segment_list.append(segment_dict) + unpacked_branch_list.append(unpacked_segment_list) + return unpacked_branch_list + def _compute_lower(self, output_file, all_tasks, all_res): cwd = Path.cwd() - work_path = Path(output_file).parent + work_path = Path(output_file).parent.absolute() output_file = os.path.abspath(output_file) res_data = {} ptr_data = os.path.dirname(output_file) + "\n" @@ -448,12 +476,103 @@ def _compute_lower(self, output_file, all_tasks, all_res): with open('band.dat', 'r') as f: ptr_data = f.read() - result_points = ptr_data.split('\n')[1][4:] + result_points = ptr_data.split('\n')[1][4:].split() result_lines = ptr_data.split('\n')[2:] - res_data[result_points] = result_lines + unpacked_lines = self.unpack_band('\n'.join(result_lines)) + res_data['band_path'] = result_points + res_data['band'] = unpacked_lines with open(output_file, "w") as fp: json.dump(res_data, fp, indent=4) os.chdir(cwd) return res_data, ptr_data + + @staticmethod + def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + bands = res_data['band'] + band_path_list = [] + for seg in bands[0]: + seg_list = [k for k in seg.keys()] + band_path_list.extend(seg_list) + band_list = [] + for band in bands: + seg_result_list = [] + for seg in band: + seg_result = [v for v in seg.values()] + seg_result_list.extend(seg_result) + band_list.append(seg_result_list) + pd_dict = {"Band Path": band_path_list} + for ii in range(len(band_list)): + pd_dict['Band %02d' % (ii + 1)] = band_list[ii] + df = pd.DataFrame(pd_dict) + traces = [] + color = random_color() + for ii in range(len(band_list)): + trace = go.Scatter( + x=df['Band Path'], + y=df['Band %02d' % (ii + 1)], + name='Band %02d' % (ii + 1), + legendgroup=name, + legendgrouptitle_text=name, + mode='lines+markers', + line=dict(color=color) + ) + traces.append(trace) + + layout = go.Layout( + autotypenumbers='convert types', + xaxis=dict( + title_text="Band Path", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ), + yaxis=dict( + title_text="Frequency", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ) + ) + + return traces, layout + + @staticmethod + def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: + bands = res_data['band'] + band_path_list = [] + for seg in bands[0]: + seg_list = [k for k in seg.keys()] + band_path_list.extend(seg_list) + band_path_list.append(' ') + band_path_list.pop() + + band_list = [] + for band in bands: + seg_result_list = [] + for seg in band: + seg_result = [v for v in seg.values()] + seg_result_list.extend(seg_result) + seg_result_list.append(' ') + seg_result_list.pop() + band_list.append(seg_result_list) + + pd_dict = {"Band Path": band_path_list} + for ii in range(len(band_list)): + pd_dict['Band %02d' % (ii + 1)] = band_list[ii] + + df = pd.DataFrame(pd_dict) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': '50%'}, + style_cell={'textAlign': 'left'} + ) + + return table diff --git a/apex/core/property/Property.py b/apex/core/property/Property.py index 7f6f7dcb..e79a048b 100644 --- a/apex/core/property/Property.py +++ b/apex/core/property/Property.py @@ -4,6 +4,8 @@ from abc import ABC, abstractmethod from monty.serialization import dumpfn +import plotly.graph_objs +from dash import dash_table from apex.core.calculator.calculator import make_calculator from dflow.python import upload_packages @@ -108,23 +110,59 @@ def compute(self, output_file, print_file, path_to_work): # os.chdir(cwd) @abstractmethod - def _compute_lower(self, output_file, all_tasks, all_res): + def _compute_lower(self, output_file, all_tasks, all_res) -> [dict, str]: """ - Compute the apex. + Compute the post. Parameters ---------- output_file: - The file to output the apex + The file to output the props all_tasks : list of str The list of directories to the tasks all_res : list of str The list of results Returns: ------- - res_data : dist - The dict storing the result of the apex + res_data : dict + The dict storing the result of the props ptr_data : str The result printed in string format """ pass + + @staticmethod + @abstractmethod + def plotly_graph(res_data: dict, name: str) -> [list[plotly.graph_objs], plotly.graph_objs.layout]: + """ + Plot plotly graph. + + Parameters + ---------- + res_data : dict + The dict storing the result of the props + Returns: + ------- + plotly.graph_objs + The list of plotly graph object + plotly.graph_objs.layout + the layout + """ + pass + + @staticmethod + @abstractmethod + def dash_table(res_data: dict) -> dash_table.DataTable: + """ + Make Dash table. + + Parameters + ---------- + res_data : dict + The dict storing the result of the props + Returns: + ------- + dash_table.DataTable + The dash table object + """ + pass diff --git a/apex/core/property/Relaxation.py b/apex/core/property/Relaxation.py new file mode 100644 index 00000000..903e34ab --- /dev/null +++ b/apex/core/property/Relaxation.py @@ -0,0 +1,87 @@ +import pandas as pd +import plotly.graph_objs as go +from dash import dash_table +from apex.core.property.Property import Property +from dflow.python import upload_packages +upload_packages.append(__file__) + + +class Relaxation(Property): + """ + pseudo-property type for relaxation only for Dash table and Ploty graph for reporter + """ + def __init__(self, parameter, inter_param=None): + pass + + def make_confs(self, path_to_work, path_to_equi, refine=False): + pass + + def post_process(self, task_list): + pass + + def task_type(self): + pass + + def task_param(self): + pass + + def _compute_lower(self, output_file, all_tasks, all_res): + pass + + @staticmethod + def plotly_graph(res_data: dict, **kwargs) -> [go, go.layout]: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(k) + epa.append(v) + df = pd.DataFrame({ + "VpA(A^3)": vpa, + "EpA(eV)": epa + }) + trace = go.Scatter( + x=df['VpA(A^3)'], + y=df['EpA(eV)'], + mode='lines', + ) + layout = go.Layout( + xaxis=dict( + title_text="VpA(A^3)", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ), + yaxis=dict( + title_text="EpA(eV)", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ) + ) + + return trace, layout + + @staticmethod + def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(k) + epa.append(v) + df = pd.DataFrame({ + "VpA(A^3)": vpa, + "EpA(eV)": epa + }) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': '50%'}, + style_cell={'textAlign': 'center'} + ) + + return table diff --git a/apex/core/property/Surface.py b/apex/core/property/Surface.py index cb6f0eb7..4d1f2c41 100644 --- a/apex/core/property/Surface.py +++ b/apex/core/property/Surface.py @@ -3,13 +3,16 @@ import logging import os import re - +import pandas as pd import dpdata import numpy as np from monty.serialization import dumpfn, loadfn from pymatgen.core.structure import Structure from pymatgen.core.surface import generate_all_slabs +import plotly.graph_objs as go +from dash import dash_table + from apex.core.calculator.lib import abacus_utils from apex.core.calculator.lib import vasp_utils from apex.core.property.Property import Property @@ -300,3 +303,61 @@ def _compute_lower(self, output_file, all_tasks, all_res): json.dump(res_data, fp, indent=4) return res_data, ptr_data + + @staticmethod + def plotly_graph(res_data: dict, **kwargs) -> [go, go.layout]: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(k) + epa.append(v) + df = pd.DataFrame({ + "VpA(A^3)": vpa, + "EpA(eV)": epa + }) + trace = go.Scatter( + x=df['VpA(A^3)'], + y=df['EpA(eV)'], + mode='lines', + ) + layout = go.Layout( + xaxis=dict( + title_text="VpA(A^3)", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ), + yaxis=dict( + title_text="EpA(eV)", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ) + ) + + return trace, layout + + @staticmethod + def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(k) + epa.append(v) + df = pd.DataFrame({ + "VpA(A^3)": vpa, + "EpA(eV)": epa + }) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': '50%'}, + style_cell={'textAlign': 'center'} + ) + + return table diff --git a/apex/core/property/Vacancy.py b/apex/core/property/Vacancy.py index e92c2eea..68ffefe8 100644 --- a/apex/core/property/Vacancy.py +++ b/apex/core/property/Vacancy.py @@ -3,12 +3,15 @@ import logging import os import re - +import pandas as pd import numpy as np from monty.serialization import dumpfn, loadfn from pymatgen.analysis.defects.generators import VacancyGenerator from pymatgen.core.structure import Structure +import plotly.graph_objs as go +from dash import dash_table + from apex.core.calculator.lib import abacus_utils from apex.core.property.Property import Property from apex.core.refine import make_refine @@ -272,3 +275,61 @@ def _compute_lower(self, output_file, all_tasks, all_res): json.dump(res_data, fp, indent=4) return res_data, ptr_data + + @staticmethod + def plotly_graph(res_data: dict, **kwargs) -> [go, go.layout]: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(k) + epa.append(v) + df = pd.DataFrame({ + "VpA(A^3)": vpa, + "EpA(eV)": epa + }) + trace = go.Scatter( + x=df['VpA(A^3)'], + y=df['EpA(eV)'], + mode='lines', + ) + layout = go.Layout( + xaxis=dict( + title_text="VpA(A^3)", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ), + yaxis=dict( + title_text="EpA(eV)", + title_font=dict( + family="Courier New, monospace", + size=18, + color="#7f7f7f" + ) + ) + ) + + return trace, layout + + @staticmethod + def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(k) + epa.append(v) + df = pd.DataFrame({ + "VpA(A^3)": vpa, + "EpA(eV)": epa + }) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': '50%'}, + style_cell={'textAlign': 'center'} + ) + + return table diff --git a/apex/main.py b/apex/main.py index 274e53aa..4af43c0b 100644 --- a/apex/main.py +++ b/apex/main.py @@ -7,6 +7,7 @@ from apex.run_step import run_step from apex.submit import submit_workflow from apex.archive import archive_result +from apex.report import report_result def parse_args(): @@ -53,11 +54,6 @@ def parse_args(): action="store_true", help="(Optional) Run APEX workflow via local debug mode" ) - parser_submit.add_argument( - "-a", "--archive", - action="store_true", - help="(Optional) archive results to database automatically after completion of workflow" - ) parser_submit.add_argument( '-f', "--flow", choices=['relax', 'props', 'joint'], @@ -65,7 +61,7 @@ def parse_args(): ) ########################################## - # Single step local test mode + # Single step local test parser_test = subparsers.add_parser( "test", help="Single step local test mode", @@ -123,8 +119,8 @@ def parse_args(): ) parser_archive.add_argument( '-d', "--database", - choices=['mongodb', 'dynamodb'], - help="(Optional) Specify type of database: (mongodb | dynamodb)" + choices=['local', 'mongodb', 'dynamodb'], + help="(Optional) Specify type of database: (local | mongodb | dynamodb)" ) parser_archive.add_argument( '-m', "--method", @@ -138,12 +134,24 @@ def parse_args(): ) ########################################## - # Report + # Report results parser_report = subparsers.add_parser( - "plot", - help="Generate html graphic result report", + "report", + help="Generate bash result report", formatter_class=argparse.ArgumentDefaultsHelpFormatter ) + parser_report.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file of global config", + ) + parser_report.add_argument( + "-w", "--work", + type=str, nargs='+', + default='.', + help="(Optional) Working directory or json file path to be reported", + ) parsed_args = parser.parse_args() # print help if no parser @@ -165,7 +173,6 @@ def main(): config_file=args.config, work_dir=args.work, user_flow_type=args.flow, - do_archive=args.archive, is_debug=args.debug ) elif args.cmd == 'test': @@ -180,10 +187,15 @@ def main(): config_file=args.config, work_dir=args.work, user_flow_type=args.flow, - database=args.database, + database_type=args.database, method=args.method, archive_tasks=args.tasks ) + elif args.cmd == 'report': + report_result( + config_file=args.config, + path_list=args.work, + ) else: raise RuntimeError( f"unknown command {args.command}\n{parser.print_help()}" diff --git a/apex/report.py b/apex/report.py index 904d30dd..5d06ff12 100644 --- a/apex/report.py +++ b/apex/report.py @@ -1,97 +1,54 @@ -import dash -from dash import dcc, html -from dash.dependencies import Input, Output -import plotly.graph_objects as go -import numpy as np -import pandas as pd -from dash import dash_table -import webbrowser -from threading import Timer - -np.random.seed(0) - -# create data -dataA = pd.DataFrame({ - 'x': np.random.normal(1, 2, 100), - 'y': np.random.normal(2, 3, 100), -}) - -dataB = pd.DataFrame({ - 'x': np.random.normal(3, 4, 100), - 'y': np.random.normal(4, 5, 100), -}) - -dataC = pd.DataFrame({ - 'x': np.random.normal(5, 6, 100), - 'y': np.random.normal(6, 7, 100), -}) - -# create dash app -app = dash.Dash(__name__) - -# define frontend layout -app.layout = html.Div([ - dcc.Dropdown( - id='dropdown', - options=[ - {'label': 'Dataset A (Table)', 'value': 'A'}, - {'label': 'Dataset B (Table + Scatter Plot)', 'value': 'B'}, - {'label': 'Dataset C (Table + Line Plot)', 'value': 'C'}, - ], - value='A' - ), - dcc.Graph(id='graph', style={'display': 'none'}), - html.Div(id='table') -]) - - -# define graphic update function -@app.callback( - Output('graph', 'figure'), - Output('graph', 'style'), - Input('dropdown', 'value') -) -def update_graph(selected_dataset): - fig = go.Figure() - style = {'display': 'none'} - if selected_dataset == 'B': - fig.add_trace(go.Scatter(x=dataB['x'], y=dataB['y'], mode='markers')) - style = {'display': 'block'} - elif selected_dataset == 'C': - fig.add_trace(go.Scatter(x=dataC['x'], y=dataC['y'], mode='lines')) - style = {'display': 'block'} - - return fig, style - - -# define table update function -@app.callback( - Output('table', 'children'), - Output('table', 'style'), - Input('dropdown', 'value') -) -def update_table(selected_dataset): - style = {'display': 'block'} - if selected_dataset == 'A': - data = dataA - elif selected_dataset == 'B': - data = dataB +import glob +import os +import logging +from monty.serialization import loadfn +from apex.config import Config +from apex.utils import load_config_file, is_json_file +from apex.reporter.DashReportApp import DashReportApp + + +def report_local(input_path_list): + path_list = [] + for ii in input_path_list: + glob_list = glob.glob(os.path.abspath(ii)) + path_list.extend(glob_list) + path_list.sort() + + file_path_list = [] + for jj in path_list: + if os.path.isfile(jj) and is_json_file(jj): + file_path_list.append(jj) + elif os.path.isdir(jj) and os.path.isfile(os.path.join(jj, 'all_result.json')): + file_path_list.append(os.path.join(jj, 'all_result.json')) + else: + raise FileNotFoundError(f'Invalid work path or json file path provided: {jj}') + + all_data_dict = {} + for kk in file_path_list: + data_dict = loadfn(kk) + try: + workdir_id = data_dict.pop('work_path') + except KeyError: + logging.warning(msg=f'Invalid json for result archive, will skip: {kk}') + continue + else: + all_data_dict[workdir_id] = data_dict + + DashReportApp(datasets=all_data_dict).run() + + +def report_database(): + pass + + +def report_result(config_file, path_list): + print('-------Report Visualization Mode-------') + config_dict = load_config_file(config_file) + config = Config(**config_dict) + + if config.database_type == 'local': + report_local(path_list) else: - data = dataC - - table = dash_table.DataTable( - data=data.to_dict('records'), - columns=[{'name': i, 'id': i} for i in data.columns], - ) - - return table, style - - -def open_webpage(): - webbrowser.open_new('http://127.0.0.1:8050/') - + pass -if __name__ == '__main__': - # Open webpage after app is started - Timer(1.5, open_webpage).start() - app.run_server(debug=True) + print('Complete!') diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py new file mode 100644 index 00000000..12dda6f5 --- /dev/null +++ b/apex/reporter/DashReportApp.py @@ -0,0 +1,175 @@ +import dash +from dash import dcc, html +from dash.dependencies import Input, Output +import plotly.graph_objects as go +from dash import dash_table +import webbrowser +from threading import Timer +from apex.core.common_prop import return_prop_class + +NO_GRAPH_LIST = ['elastic', 'vacancy'] + + +def generate_test_datasets(): + datasets = { + '/Users/zhuoyuan/labspace/ti-mo_test/Ti_test/DP_test': { + 'confs/std-hcp': { + 'eos_00': { + "10.407143058573908": -6.019576, + "11.274404980121734": -6.458249, + "12.14166690166956": -6.883705, + "13.008928823217385": -7.25439, + "13.87619074476521": -7.499602, + "14.743452666313036": -7.6612955, + "15.610714587860862": -7.7632485, + "16.477976509408688": -7.817405, + "17.345238430956513": -7.8335905, + "18.21250035250434": -7.8194775, + "19.079762274052165": -7.7812295, + "19.94702419559999": -7.723846, + "20.81428611714782": -7.651926, + "21.68154803869564": -7.5676175, + "22.548809960243467": -7.473754, + "23.416071881791293": -7.370028 + } + } + } + } + return datasets + + +class DashReportApp: + def __init__(self, datasets): + self.datasets = datasets + self.all_dimensions = set() + self.all_datasets = set() + self.app = dash.Dash(__name__) + self.app.layout = self.generate_layout() + + """define callbacks""" + self.app.callback( + Output('graph', 'style'), + [Input('props-dropdown', 'value'), + Input('confs-radio', 'value')] + )(self.update_graph_visibility) + + self.app.callback( + Output('graph', 'figure'), + [Input('props-dropdown', 'value'), + Input('confs-radio', 'value')] + )(self.update_graph) + + self.app.callback( + Output('table', 'children'), + [Input('props-dropdown', 'value'), + Input('confs-radio', 'value')] + )(self.update_table) + + self.app.callback( + Output('props-dropdown', 'options'), + [Input('confs-radio', 'value')] + )(self.update_dropdown_options) + + @staticmethod + def return_prop_type(prop: str) -> str: + prop_type = prop.split('_')[0] + return prop_type + + def generate_layout(self): + for w in self.datasets.values(): + self.all_dimensions.update(w.keys()) + for dimension in w.values(): + self.all_datasets.update(dimension.keys()) + + default_dataset = list(self.all_datasets)[0] if self.all_datasets else None + default_dimension = list(self.all_dimensions)[0] if self.all_dimensions else None + + layout = html.Div( + [ + dcc.RadioItems( + id='confs-radio', + options=[{'label': name, 'value': name} for name in self.all_dimensions], + value=default_dimension + ), + dcc.Dropdown( + id='props-dropdown', + options=[{'label': name, 'value': name} for name in self.all_datasets], + value=default_dataset + ), + dcc.Graph(id='graph', style={'display': 'block'}, className='graph-container'), + html.Div(id='table') + ] + ) + return layout + + def update_graph_visibility(self, selected_prop, selected_confs): + prop_type = DashReportApp.return_prop_type(selected_prop) + valid_count = 0 + if prop_type not in NO_GRAPH_LIST: + for w_dimension, dataset in self.datasets.items(): + try: + data = dataset[selected_confs][selected_prop] + except KeyError: + pass + else: + valid_count += 1 + if prop_type in NO_GRAPH_LIST or valid_count == 0: + return {'display': 'none'} + else: + return {'display': 'block'} + + def update_dropdown_options(self, selected_confs): + all_datasets = set() + for w in self.datasets.values(): + if selected_confs in w: + all_datasets.update(w[selected_confs].keys()) + + return [{'label': name, 'value': name} for name in all_datasets] + + def update_graph(self, selected_prop, selected_confs): + fig = go.Figure() + prop_type = DashReportApp.return_prop_type(selected_prop) + if prop_type not in NO_GRAPH_LIST: + for w_dimension, dataset in self.datasets.items(): + try: + data = dataset[selected_confs][selected_prop]['result'] + except KeyError: + pass + else: + propCls = return_prop_class(prop_type) + trace_name = f"{w_dimension} - {selected_confs} - {selected_prop}" + traces, layout = propCls.plotly_graph(data, trace_name) + fig.add_traces(traces) + fig.layout = layout + fig.update_layout(autotypenumbers='convert types') + return fig + + def update_table(self, selected_prop, selected_confs): + tables = [] + prop_type = DashReportApp.return_prop_type(selected_prop) + for w_dimension, dataset in self.datasets.items(): + try: + data = dataset[selected_confs][selected_prop]['result'] + except KeyError: + pass + else: + propCls = return_prop_class(prop_type) + table_title = html.H3(f"{w_dimension} - {selected_confs} - {selected_prop}") + table = propCls.dash_table(data) + tables.append(html.Div([table_title, table], + style={'width': '50%', 'display': 'inline-block'})) + + return html.Div(tables, style={'display': 'flex', 'flex-wrap': 'wrap'}) + + def run(self): + Timer(1.5, self.open_webpage).start() + print('Dash server running... (See the report at http://127.0.0.1:8050/)') + self.app.run_server(debug=True) + + @staticmethod + def open_webpage(): + webbrowser.open_new('http://127.0.0.1:8050/') + + +if __name__ == "__main__": + DashReportApp(datasets=generate_test_datasets()).run() diff --git a/apex/reporter/__init__.py b/apex/reporter/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/apex/submit.py b/apex/submit.py index 05d3b223..7f7dacc3 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -14,7 +14,7 @@ from apex.archive import archive from apex.config import Config from apex.flow import FlowGenerator -from apex.utils import judge_flow +from apex.utils import judge_flow, load_config_file def submit( @@ -26,7 +26,6 @@ def submit( wf_config, conf=config, s3_conf=s3_config, - do_archive=False, is_sub=False, labels=None, ): @@ -59,12 +58,9 @@ def submit( relax_parameter=relax_param, labels=labels ) - - if do_archive: - print(f'Archiving results of workflow (ID: {flow_id}) to database...') - archive(relax_param, props_param, wf_config, work_dir, flow_type) - else: - logging.info(msg='skip results archiving process') + # auto archive results + print(f'Archiving results of workflow (ID: {flow_id}) into {wf_config.database_type}...') + archive(relax_param, props_param, wf_config, work_dir, flow_type) def submit_workflow( @@ -72,18 +68,11 @@ def submit_workflow( config_file, work_dir, user_flow_type, - do_archive=False, is_debug=False, labels=None ): print('-------Submit Workflow Mode-------') - try: - config_dict = loadfn(config_file) - except FileNotFoundError: - raise FileNotFoundError( - 'Please prepare global.json under current work direction ' - 'or use optional argument: -c to indicate a specific json file.' - ) + config_dict = load_config_file(config_file) # config dflow_config and s3_config wf_config = Config(**config_dict) wf_config.config_dflow(wf_config.dflow_config_dict) @@ -153,7 +142,6 @@ def submit_workflow( wf_config, config, s3_config, - do_archive, True, labels) ) @@ -167,7 +155,6 @@ def submit_workflow( relax_param, props_param, wf_config, - do_archive=do_archive, labels=labels, ) else: diff --git a/apex/utils.py b/apex/utils.py index 93d420ea..4510c7ab 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -1,5 +1,7 @@ #!/usr/bin/env python3 +import logging import os +import json from typing import Type from monty.serialization import loadfn from decimal import Decimal @@ -14,6 +16,28 @@ MaxLength = 70 +def is_json_file(filename): + try: + with open(filename, 'r') as f: + json.load(f) + return True + except ValueError as e: + return False + + +def load_config_file(config_file: str) -> dict: + try: + config_dict = loadfn(config_file) + except FileNotFoundError: + logging.warning( + msg='No global config file provided, will default all settings. ' + 'You may prepare global.json under current work direction ' + 'or use optional argument: -c to indicate a specific json file.' + ) + config_dict = {} + return config_dict + + def recursive_search(directories, path='.'): """recursive search target directory""" # list all directions From 0652e9d0054fb7e8db23f314a0aef041c7d6fd32 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 28 Nov 2023 13:31:17 +0800 Subject: [PATCH 010/123] feat(unfinished): add DASH reporter function for local results visualization (EOS.py, Gamma.py, Phonon.py) --- apex/core/property/Property.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/core/property/Property.py b/apex/core/property/Property.py index e79a048b..c5436eb5 100644 --- a/apex/core/property/Property.py +++ b/apex/core/property/Property.py @@ -133,7 +133,7 @@ def _compute_lower(self, output_file, all_tasks, all_res) -> [dict, str]: @staticmethod @abstractmethod - def plotly_graph(res_data: dict, name: str) -> [list[plotly.graph_objs], plotly.graph_objs.layout]: + def plotly_graph(res_data: dict, name: str) -> [plotly.graph_objs, plotly.graph_objs.layout]: """ Plot plotly graph. From c5791bbf27559bac4ffc72c7665a6ff404132549 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 28 Nov 2023 14:18:12 +0800 Subject: [PATCH 011/123] feat(unfinished): add DASH reporter function for local results visualization (EOS.py, Gamma.py, Phonon.py) --- apex/core/property/Property.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/core/property/Property.py b/apex/core/property/Property.py index c5436eb5..c8c503b4 100644 --- a/apex/core/property/Property.py +++ b/apex/core/property/Property.py @@ -133,7 +133,7 @@ def _compute_lower(self, output_file, all_tasks, all_res) -> [dict, str]: @staticmethod @abstractmethod - def plotly_graph(res_data: dict, name: str) -> [plotly.graph_objs, plotly.graph_objs.layout]: + def plotly_graph(res_data: dict, name: str): """ Plot plotly graph. From a4662ee2a59deca1efc8ae1c16d0a6208d199893 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 28 Nov 2023 14:23:05 +0800 Subject: [PATCH 012/123] feat(unfinished): add DASH reporter function for local results visualization (EOS.py, Gamma.py, Phonon.py) --- apex/core/property/EOS.py | 2 +- apex/core/property/Gamma.py | 2 +- apex/core/property/Phonon.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/apex/core/property/EOS.py b/apex/core/property/EOS.py index 51eb521e..a579f724 100644 --- a/apex/core/property/EOS.py +++ b/apex/core/property/EOS.py @@ -292,7 +292,7 @@ def _compute_lower(self, output_file, all_tasks, all_res): return res_data, ptr_data @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: vpa = [] epa = [] for k, v in res_data.items(): diff --git a/apex/core/property/Gamma.py b/apex/core/property/Gamma.py index 99fe4071..fea341f5 100644 --- a/apex/core/property/Gamma.py +++ b/apex/core/property/Gamma.py @@ -607,7 +607,7 @@ def _compute_lower(self, output_file, all_tasks, all_res): return res_data, ptr_data @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: displ = [] fault_en = [] struct_en = [] diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index de3ac2e1..6fd2f02c 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -489,7 +489,7 @@ def _compute_lower(self, output_file, all_tasks, all_res): return res_data, ptr_data @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: bands = res_data['band'] band_path_list = [] for seg in bands[0]: From 54aa2e1b9462655734a7ea927b4c9f04306bf768 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 28 Nov 2023 14:25:44 +0800 Subject: [PATCH 013/123] feat(unfinished): add DASH reporter function for local results visualization (EOS.py, Gamma.py, Phonon.py) --- .github/workflows/main.yml | 2 +- apex/core/property/EOS.py | 2 +- apex/core/property/Gamma.py | 2 +- apex/core/property/Phonon.py | 2 +- apex/core/property/Property.py | 2 +- 5 files changed, 5 insertions(+), 5 deletions(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index 0c16a344..74de54d6 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -9,7 +9,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: ["3.8", "3.9", "3.10"] + python-version: ["3.9", "3.10"] steps: - uses: actions/checkout@master diff --git a/apex/core/property/EOS.py b/apex/core/property/EOS.py index a579f724..51eb521e 100644 --- a/apex/core/property/EOS.py +++ b/apex/core/property/EOS.py @@ -292,7 +292,7 @@ def _compute_lower(self, output_file, all_tasks, all_res): return res_data, ptr_data @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: vpa = [] epa = [] for k, v in res_data.items(): diff --git a/apex/core/property/Gamma.py b/apex/core/property/Gamma.py index fea341f5..99fe4071 100644 --- a/apex/core/property/Gamma.py +++ b/apex/core/property/Gamma.py @@ -607,7 +607,7 @@ def _compute_lower(self, output_file, all_tasks, all_res): return res_data, ptr_data @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: displ = [] fault_en = [] struct_en = [] diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index 6fd2f02c..de3ac2e1 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -489,7 +489,7 @@ def _compute_lower(self, output_file, all_tasks, all_res): return res_data, ptr_data @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: bands = res_data['band'] band_path_list = [] for seg in bands[0]: diff --git a/apex/core/property/Property.py b/apex/core/property/Property.py index c8c503b4..e79a048b 100644 --- a/apex/core/property/Property.py +++ b/apex/core/property/Property.py @@ -133,7 +133,7 @@ def _compute_lower(self, output_file, all_tasks, all_res) -> [dict, str]: @staticmethod @abstractmethod - def plotly_graph(res_data: dict, name: str): + def plotly_graph(res_data: dict, name: str) -> [list[plotly.graph_objs], plotly.graph_objs.layout]: """ Plot plotly graph. From 35723c1f5e925ea55f25513ef8c3b8d4dc5b27e3 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 5 Dec 2023 16:16:57 +0800 Subject: [PATCH 014/123] feat: add DASH reporter function for local results visualization --- .github/workflows/main.yml | 2 +- apex/__init__.py | 2 +- apex/archive.py | 14 +- apex/core/common_prop.py | 25 +- apex/core/lib/utils.py | 11 + apex/core/property/EOS.py | 62 ---- apex/core/property/Elastic.py | 66 +--- apex/core/property/Gamma.py | 73 ---- apex/core/property/Interstitial.py | 74 +--- apex/core/property/Phonon.py | 102 ------ apex/core/property/Property.py | 38 -- apex/core/property/Relaxation.py | 87 ----- apex/core/property/Surface.py | 64 +--- apex/core/property/Vacancy.py | 62 ---- apex/report.py | 20 +- apex/reporter/DashReportApp.py | 122 +++++-- apex/reporter/property_report.py | 555 +++++++++++++++++++++++++++++ apex/reporter/relaxation_report.py | 61 ++++ apex/submit.py | 2 +- apex/utils.py | 17 + setup.py | 4 +- 21 files changed, 782 insertions(+), 681 deletions(-) delete mode 100644 apex/core/property/Relaxation.py create mode 100644 apex/reporter/property_report.py create mode 100644 apex/reporter/relaxation_report.py diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index 74de54d6..0c16a344 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -9,7 +9,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: ["3.9", "3.10"] + python-version: ["3.8", "3.9", "3.10"] steps: - uses: actions/checkout@master diff --git a/apex/__init__.py b/apex/__init__.py index d043ab5b..d810b1f3 100644 --- a/apex/__init__.py +++ b/apex/__init__.py @@ -1,5 +1,5 @@ import os -__version__ = '1.1.2' +__version__ = '1.2.0' LOCAL_PATH = os.getcwd() diff --git a/apex/archive.py b/apex/archive.py index 30c8f7a2..8cfddb4d 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -9,11 +9,11 @@ judge_flow, json2dict, update_dict, - return_prop_list + return_prop_list, + load_config_file ) from apex.database.DatabaseFactory import DatabaseFactory from apex.config import Config -from apex.utils import load_config_file class ResultStorage: @@ -151,8 +151,16 @@ def archive(relax_param, props_param, config, work_dir, flow_type): data_id = config.archive_key else: data_id = str(store.work_dir_path) + dump_file = os.path.join(store.work_dir_path, 'all_result.json') - dumpfn(store.result_data, dump_file, indent=4) + if os.path.isfile(dump_file): + logging.info(msg='all_result.json exists, and will be updated.') + orig_data = loadfn(dump_file) + update_dict(orig_data, store.result_data, depth=2) + dumpfn(orig_data, dump_file, indent=4) + else: + dumpfn(store.result_data, dump_file, indent=4) + if config.database_type != 'local': data_json_str = json.dumps(store.result_data, cls=MontyEncoder, indent=4) data_dict = json.loads(data_json_str) diff --git a/apex/core/common_prop.py b/apex/core/common_prop.py index 03a61f11..1db5e5fa 100644 --- a/apex/core/common_prop.py +++ b/apex/core/common_prop.py @@ -4,7 +4,6 @@ from monty.serialization import dumpfn from apex.core.calculator.calculator import make_calculator -from apex.core.property.Relaxation import Relaxation from apex.core.property.Elastic import Elastic from apex.core.property.EOS import EOS from apex.core.property.Gamma import Gamma @@ -22,25 +21,6 @@ lammps_task_type = ["deepmd", "meam", "eam_fs", "eam_alloy"] -def return_prop_class(prop_type: str): - if prop_type == 'relaxation': - return Relaxation - elif prop_type == 'eos': - return EOS - elif prop_type == 'elastic': - return Elastic - elif prop_type == 'surface': - return Surface - elif prop_type == 'interstitial': - return Interstitial - elif prop_type == 'vacancy': - return Vacancy - elif prop_type == 'gamma': - return Gamma - elif prop_type == 'phonon': - return Phonon - - def make_property_instance(parameters, inter_param): """ Make an instance of Property @@ -250,7 +230,10 @@ def post_property(confs, inter_param, property_list): prop = make_property_instance(jj, inter_param_prop) param_json = os.path.join(path_to_work, "param.json") param_dict = prop.parameter - param_dict.pop("skip") + try: + param_dict.pop("skip") + except KeyError: + pass dumpfn(param_dict, param_json) prop.compute( os.path.join(path_to_work, "result.json"), diff --git a/apex/core/lib/utils.py b/apex/core/lib/utils.py index e64f2582..de2e67e4 100644 --- a/apex/core/lib/utils.py +++ b/apex/core/lib/utils.py @@ -12,6 +12,17 @@ log_iter_head = "task type: " + iter_format + " task: " + task_format + " process: " +def round_format(nums, decimal_places): + return [f"{round(num, decimal_places):.{decimal_places}f}" + if isinstance(num, (int, float)) else num for num in nums] + + +def round_2d_format(nums, decimal_places): + return [[f"{round(num, decimal_places):.{decimal_places}f}" + if isinstance(num, (int, float)) else num for num in row] + for row in nums] + + def make_iter_name(iter_index): return "task type:" + (iter_format) diff --git a/apex/core/property/EOS.py b/apex/core/property/EOS.py index 51eb521e..a7eb5faf 100644 --- a/apex/core/property/EOS.py +++ b/apex/core/property/EOS.py @@ -3,11 +3,8 @@ import logging import os import re -import pandas as pd import numpy as np from monty.serialization import dumpfn, loadfn -import plotly.graph_objs as go -from dash import dash_table from apex.core.calculator.lib import abacus_utils from apex.core.calculator.lib import vasp_utils @@ -290,62 +287,3 @@ def _compute_lower(self, output_file, all_tasks, all_res): json.dump(res_data, fp, indent=4) return res_data, ptr_data - - @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: - vpa = [] - epa = [] - for k, v in res_data.items(): - vpa.append(k) - epa.append(v) - df = pd.DataFrame({ - "VpA(A^3)": vpa, - "EpA(eV)": epa - }) - trace = go.Scatter( - name=name, - x=df['VpA(A^3)'], - y=df['EpA(eV)'], - mode='lines+markers', - ) - layout = go.Layout( - xaxis=dict( - title_text="VpA(A^3)", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ), - yaxis=dict( - title_text="EpA(eV)", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ) - ) - - return [trace], layout - - @staticmethod - def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: - vpa = [] - epa = [] - for k, v in res_data.items(): - vpa.append(k) - epa.append(v) - df = pd.DataFrame({ - "VpA(A^3)": vpa, - "EpA(eV)": epa - }) - - table = dash_table.DataTable( - data=df.to_dict('records'), - columns=[{'name': i, 'id': i} for i in df.columns], - style_table={'width': '50%'}, - style_cell={'textAlign': 'left'} - ) - - return table diff --git a/apex/core/property/Elastic.py b/apex/core/property/Elastic.py index f040d18d..21162a27 100644 --- a/apex/core/property/Elastic.py +++ b/apex/core/property/Elastic.py @@ -3,7 +3,6 @@ import os import re from shutil import copyfile -import pandas as pd from monty.serialization import dumpfn, loadfn from pymatgen.analysis.elasticity.elastic import ElasticTensor @@ -12,9 +11,6 @@ from pymatgen.core.structure import Structure from pymatgen.io.vasp import Incar, Kpoints -import plotly.graph_objs as go -from dash import dash_table - from apex.core.calculator.lib import abacus_utils from apex.core.calculator.lib import vasp_utils from apex.core.calculator.lib import abacus_scf @@ -278,9 +274,11 @@ def _compute_lower(self, output_file, all_tasks, all_res): ) res_data["elastic_tensor"] = [] for ii in range(6): + c_ii = [] for jj in range(6): - res_data["elastic_tensor"].append(et.voigt[ii][jj] / 1e4) + c_ii.append(et.voigt[ii][jj] / 1e4) ptr_data += "%7.2f " % (et.voigt[ii][jj] / 1e4) + res_data["elastic_tensor"].append(c_ii) ptr_data += "\n" BV = et.k_voigt / 1e4 @@ -300,61 +298,3 @@ def _compute_lower(self, output_file, all_tasks, all_res): dumpfn(res_data, output_file, indent=4) return res_data, ptr_data - - @staticmethod - def plotly_graph(res_data: dict, **kwargs) -> [go, go.layout]: - vpa = [] - epa = [] - for k, v in res_data.items(): - vpa.append(k) - epa.append(v) - df = pd.DataFrame({ - "VpA(A^3)": vpa, - "EpA(eV)": epa - }) - trace = go.Scatter( - x=df['VpA(A^3)'], - y=df['EpA(eV)'], - mode='lines', - ) - layout = go.Layout( - xaxis=dict( - title_text="VpA(A^3)", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ), - yaxis=dict( - title_text="EpA(eV)", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ) - ) - - return trace, layout - - @staticmethod - def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: - vpa = [] - epa = [] - for k, v in res_data.items(): - vpa.append(k) - epa.append(v) - df = pd.DataFrame({ - "VpA(A^3)": vpa, - "EpA(eV)": epa - }) - - table = dash_table.DataTable( - data=df.to_dict('records'), - columns=[{'name': i, 'id': i} for i in df.columns], - style_table={'width': '50%'}, - style_cell={'textAlign': 'center'} - ) - - return table diff --git a/apex/core/property/Gamma.py b/apex/core/property/Gamma.py index 99fe4071..21baa90d 100644 --- a/apex/core/property/Gamma.py +++ b/apex/core/property/Gamma.py @@ -3,7 +3,6 @@ import os import re import logging -import pandas as pd import dpdata import numpy as np @@ -12,9 +11,6 @@ from pymatgen.core.surface import SlabGenerator from pymatgen.analysis.diffraction.tem import TEMCalculator -import plotly.graph_objs as go -from dash import dash_table - from apex.core.calculator.lib import abacus_utils from apex.core.calculator.lib import vasp_utils from apex.core.property.Property import Property @@ -605,72 +601,3 @@ def _compute_lower(self, output_file, all_tasks, all_res): json.dump(res_data, fp, indent=4) return res_data, ptr_data - - @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: - displ = [] - fault_en = [] - struct_en = [] - equi_en = [] - for k, v in res_data.items(): - displ.append(k) - fault_en.append(v[0]) - struct_en.append((v[1])) - equi_en.append(v[2]) - df = pd.DataFrame({ - "displacement": displ, - "fault_en": fault_en - }) - trace = go.Scatter( - name=name, - x=df['displacement'], - y=df['fault_en'], - mode='lines+markers' - ) - layout = go.Layout( - xaxis=dict( - title_text="Displacement", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ), - yaxis=dict( - title_text="Fault Energy (J/m^2)", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ) - ) - - return [trace], layout - - @staticmethod - def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: - displ = [] - fault_en = [] - struct_en = [] - equi_en = [] - for k, v in res_data.items(): - displ.append(k) - fault_en.append(v[0]) - struct_en.append((v[1])) - equi_en.append(v[2]) - df = pd.DataFrame({ - "Displacement": displ, - "E_Fault (J/m^2)": fault_en, - "E_Slab (eV)": struct_en, - "E_Equilibrium (eV)": equi_en - }) - - table = dash_table.DataTable( - data=df.to_dict('records'), - columns=[{'name': i, 'id': i} for i in df.columns], - style_table={'width': '50%'}, - style_cell={'textAlign': 'left'} - ) - - return table diff --git a/apex/core/property/Interstitial.py b/apex/core/property/Interstitial.py index e9dafd3f..877a3483 100644 --- a/apex/core/property/Interstitial.py +++ b/apex/core/property/Interstitial.py @@ -3,16 +3,12 @@ import logging import os import re -import pandas as pd import numpy as np from monty.serialization import dumpfn, loadfn from pymatgen.analysis.defects.generators import InterstitialGenerator from pymatgen.core.structure import Structure -import plotly.graph_objs as go -from dash import dash_table - from apex.core.calculator.lib import abacus_utils from apex.core.calculator.lib import lammps_utils from apex.core.property.Property import Property @@ -460,12 +456,16 @@ def _compute_lower(self, output_file, all_tasks, all_res): os.path.join(os.path.dirname(output_file), "element.out"), "r" ) as fin: fc = fin.read().split("\n") - ptr_data += "Insert_ele-Struct: Inter_E(eV) E(eV) equi_E(eV)\n" + ptr_data += "Insert_ele-Struct: \tInter_E(eV) \tE(eV) \tequi_E(eV)\n" idid = -1 for ii in all_tasks: idid += 1 + # skip task.000000 + if idid == 0: + continue structure_dir = os.path.basename(ii) task_result = loadfn(all_res[idid]) + interstitial_type = loadfn(os.path.join(ii, 'interstitial_type.json')) natoms = task_result["atom_numbs"][0] equi_path = os.path.abspath( os.path.join( @@ -479,14 +479,14 @@ def _compute_lower(self, output_file, all_tasks, all_res): supercell_index = loadfn(os.path.join(ii, "supercell.json")) # insert_ele = loadfn(os.path.join(ii, 'task.json'))['insert_ele'][0] insert_ele = fc[idid] - ptr_data += "%s: %7.3f %7.3f %7.3f \n" % ( - insert_ele + "-" + str(supercell_index) + "-" + structure_dir, + ptr_data += "%s: \t%7.3f \t%7.3f \t%7.3f \n" % ( + insert_ele + "_" + str(interstitial_type) + "_" + structure_dir, evac, task_result["energies"][-1], equi_epa * natoms, ) res_data[ - insert_ele + "-" + str(supercell_index) + "-" + structure_dir + insert_ele + "_" + str(interstitial_type) + "_" + structure_dir ] = [evac, task_result["energies"][-1], equi_epa * natoms] else: @@ -505,61 +505,3 @@ def _compute_lower(self, output_file, all_tasks, all_res): json.dump(res_data, fp, indent=4) return res_data, ptr_data - - @staticmethod - def plotly_graph(res_data: dict, **kwargs) -> [go, go.layout]: - vpa = [] - epa = [] - for k, v in res_data.items(): - vpa.append(k) - epa.append(v) - df = pd.DataFrame({ - "VpA(A^3)": vpa, - "EpA(eV)": epa - }) - trace = go.Scatter( - x=df['VpA(A^3)'], - y=df['EpA(eV)'], - mode='lines', - ) - layout = go.Layout( - xaxis=dict( - title_text="VpA(A^3)", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ), - yaxis=dict( - title_text="EpA(eV)", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ) - ) - - return trace, layout - - @staticmethod - def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: - vpa = [] - epa = [] - for k, v in res_data.items(): - vpa.append(k) - epa.append(v) - df = pd.DataFrame({ - "VpA(A^3)": vpa, - "EpA(eV)": epa - }) - - table = dash_table.DataTable( - data=df.to_dict('records'), - columns=[{'name': i, 'id': i} for i in df.columns], - style_table={'width': '50%'}, - style_cell={'textAlign': 'center'} - ) - - return table diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index de3ac2e1..cba19508 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -4,17 +4,11 @@ import os import shutil import re -import pandas as pd -import numpy as np -import matplotlib as plt import subprocess import dpdata from pathlib import Path from pymatgen.core.structure import Structure -import plotly.graph_objs as go -from dash import dash_table - from apex.core.structure import StructureInfo from apex.core.calculator.calculator import LAMMPS_TYPE from apex.core.calculator.lib import abacus_utils @@ -26,13 +20,6 @@ upload_packages.append(__file__) -def random_color(): - r = np.random.randint(0, 256) - g = np.random.randint(0, 256) - b = np.random.randint(0, 256) - return f'rgb({r}, {g}, {b})' - - class Phonon(Property): def __init__(self, parameter, inter_param=None): parameter["reproduce"] = parameter.get("reproduce", False) @@ -487,92 +474,3 @@ def _compute_lower(self, output_file, all_tasks, all_res): os.chdir(cwd) return res_data, ptr_data - - @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: - bands = res_data['band'] - band_path_list = [] - for seg in bands[0]: - seg_list = [k for k in seg.keys()] - band_path_list.extend(seg_list) - band_list = [] - for band in bands: - seg_result_list = [] - for seg in band: - seg_result = [v for v in seg.values()] - seg_result_list.extend(seg_result) - band_list.append(seg_result_list) - pd_dict = {"Band Path": band_path_list} - for ii in range(len(band_list)): - pd_dict['Band %02d' % (ii + 1)] = band_list[ii] - df = pd.DataFrame(pd_dict) - traces = [] - color = random_color() - for ii in range(len(band_list)): - trace = go.Scatter( - x=df['Band Path'], - y=df['Band %02d' % (ii + 1)], - name='Band %02d' % (ii + 1), - legendgroup=name, - legendgrouptitle_text=name, - mode='lines+markers', - line=dict(color=color) - ) - traces.append(trace) - - layout = go.Layout( - autotypenumbers='convert types', - xaxis=dict( - title_text="Band Path", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ), - yaxis=dict( - title_text="Frequency", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ) - ) - - return traces, layout - - @staticmethod - def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: - bands = res_data['band'] - band_path_list = [] - for seg in bands[0]: - seg_list = [k for k in seg.keys()] - band_path_list.extend(seg_list) - band_path_list.append(' ') - band_path_list.pop() - - band_list = [] - for band in bands: - seg_result_list = [] - for seg in band: - seg_result = [v for v in seg.values()] - seg_result_list.extend(seg_result) - seg_result_list.append(' ') - seg_result_list.pop() - band_list.append(seg_result_list) - - pd_dict = {"Band Path": band_path_list} - for ii in range(len(band_list)): - pd_dict['Band %02d' % (ii + 1)] = band_list[ii] - - df = pd.DataFrame(pd_dict) - - table = dash_table.DataTable( - data=df.to_dict('records'), - columns=[{'name': i, 'id': i} for i in df.columns], - style_table={'width': '50%'}, - style_cell={'textAlign': 'left'} - ) - - return table diff --git a/apex/core/property/Property.py b/apex/core/property/Property.py index e79a048b..53a3ac03 100644 --- a/apex/core/property/Property.py +++ b/apex/core/property/Property.py @@ -4,8 +4,6 @@ from abc import ABC, abstractmethod from monty.serialization import dumpfn -import plotly.graph_objs -from dash import dash_table from apex.core.calculator.calculator import make_calculator from dflow.python import upload_packages @@ -130,39 +128,3 @@ def _compute_lower(self, output_file, all_tasks, all_res) -> [dict, str]: The result printed in string format """ pass - - @staticmethod - @abstractmethod - def plotly_graph(res_data: dict, name: str) -> [list[plotly.graph_objs], plotly.graph_objs.layout]: - """ - Plot plotly graph. - - Parameters - ---------- - res_data : dict - The dict storing the result of the props - Returns: - ------- - plotly.graph_objs - The list of plotly graph object - plotly.graph_objs.layout - the layout - """ - pass - - @staticmethod - @abstractmethod - def dash_table(res_data: dict) -> dash_table.DataTable: - """ - Make Dash table. - - Parameters - ---------- - res_data : dict - The dict storing the result of the props - Returns: - ------- - dash_table.DataTable - The dash table object - """ - pass diff --git a/apex/core/property/Relaxation.py b/apex/core/property/Relaxation.py deleted file mode 100644 index 903e34ab..00000000 --- a/apex/core/property/Relaxation.py +++ /dev/null @@ -1,87 +0,0 @@ -import pandas as pd -import plotly.graph_objs as go -from dash import dash_table -from apex.core.property.Property import Property -from dflow.python import upload_packages -upload_packages.append(__file__) - - -class Relaxation(Property): - """ - pseudo-property type for relaxation only for Dash table and Ploty graph for reporter - """ - def __init__(self, parameter, inter_param=None): - pass - - def make_confs(self, path_to_work, path_to_equi, refine=False): - pass - - def post_process(self, task_list): - pass - - def task_type(self): - pass - - def task_param(self): - pass - - def _compute_lower(self, output_file, all_tasks, all_res): - pass - - @staticmethod - def plotly_graph(res_data: dict, **kwargs) -> [go, go.layout]: - vpa = [] - epa = [] - for k, v in res_data.items(): - vpa.append(k) - epa.append(v) - df = pd.DataFrame({ - "VpA(A^3)": vpa, - "EpA(eV)": epa - }) - trace = go.Scatter( - x=df['VpA(A^3)'], - y=df['EpA(eV)'], - mode='lines', - ) - layout = go.Layout( - xaxis=dict( - title_text="VpA(A^3)", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ), - yaxis=dict( - title_text="EpA(eV)", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ) - ) - - return trace, layout - - @staticmethod - def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: - vpa = [] - epa = [] - for k, v in res_data.items(): - vpa.append(k) - epa.append(v) - df = pd.DataFrame({ - "VpA(A^3)": vpa, - "EpA(eV)": epa - }) - - table = dash_table.DataTable( - data=df.to_dict('records'), - columns=[{'name': i, 'id': i} for i in df.columns], - style_table={'width': '50%'}, - style_cell={'textAlign': 'center'} - ) - - return table diff --git a/apex/core/property/Surface.py b/apex/core/property/Surface.py index 4d1f2c41..91d5ff4e 100644 --- a/apex/core/property/Surface.py +++ b/apex/core/property/Surface.py @@ -3,16 +3,12 @@ import logging import os import re -import pandas as pd import dpdata import numpy as np from monty.serialization import dumpfn, loadfn from pymatgen.core.structure import Structure from pymatgen.core.surface import generate_all_slabs -import plotly.graph_objs as go -from dash import dash_table - from apex.core.calculator.lib import abacus_utils from apex.core.calculator.lib import vasp_utils from apex.core.property.Property import Property @@ -281,7 +277,7 @@ def _compute_lower(self, output_file, all_tasks, all_res): epa, equi_epa, ) - res_data[str(miller_index) + "-" + structure_dir] = [ + res_data[str(miller_index) + "_" + structure_dir] = [ evac, epa, equi_epa, @@ -303,61 +299,3 @@ def _compute_lower(self, output_file, all_tasks, all_res): json.dump(res_data, fp, indent=4) return res_data, ptr_data - - @staticmethod - def plotly_graph(res_data: dict, **kwargs) -> [go, go.layout]: - vpa = [] - epa = [] - for k, v in res_data.items(): - vpa.append(k) - epa.append(v) - df = pd.DataFrame({ - "VpA(A^3)": vpa, - "EpA(eV)": epa - }) - trace = go.Scatter( - x=df['VpA(A^3)'], - y=df['EpA(eV)'], - mode='lines', - ) - layout = go.Layout( - xaxis=dict( - title_text="VpA(A^3)", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ), - yaxis=dict( - title_text="EpA(eV)", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ) - ) - - return trace, layout - - @staticmethod - def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: - vpa = [] - epa = [] - for k, v in res_data.items(): - vpa.append(k) - epa.append(v) - df = pd.DataFrame({ - "VpA(A^3)": vpa, - "EpA(eV)": epa - }) - - table = dash_table.DataTable( - data=df.to_dict('records'), - columns=[{'name': i, 'id': i} for i in df.columns], - style_table={'width': '50%'}, - style_cell={'textAlign': 'center'} - ) - - return table diff --git a/apex/core/property/Vacancy.py b/apex/core/property/Vacancy.py index 68ffefe8..76c5ae92 100644 --- a/apex/core/property/Vacancy.py +++ b/apex/core/property/Vacancy.py @@ -3,15 +3,11 @@ import logging import os import re -import pandas as pd import numpy as np from monty.serialization import dumpfn, loadfn from pymatgen.analysis.defects.generators import VacancyGenerator from pymatgen.core.structure import Structure -import plotly.graph_objs as go -from dash import dash_table - from apex.core.calculator.lib import abacus_utils from apex.core.property.Property import Property from apex.core.refine import make_refine @@ -275,61 +271,3 @@ def _compute_lower(self, output_file, all_tasks, all_res): json.dump(res_data, fp, indent=4) return res_data, ptr_data - - @staticmethod - def plotly_graph(res_data: dict, **kwargs) -> [go, go.layout]: - vpa = [] - epa = [] - for k, v in res_data.items(): - vpa.append(k) - epa.append(v) - df = pd.DataFrame({ - "VpA(A^3)": vpa, - "EpA(eV)": epa - }) - trace = go.Scatter( - x=df['VpA(A^3)'], - y=df['EpA(eV)'], - mode='lines', - ) - layout = go.Layout( - xaxis=dict( - title_text="VpA(A^3)", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ), - yaxis=dict( - title_text="EpA(eV)", - title_font=dict( - family="Courier New, monospace", - size=18, - color="#7f7f7f" - ) - ) - ) - - return trace, layout - - @staticmethod - def dash_table(res_data: dict, **kwargs) -> dash_table.DataTable: - vpa = [] - epa = [] - for k, v in res_data.items(): - vpa.append(k) - epa.append(v) - df = pd.DataFrame({ - "VpA(A^3)": vpa, - "EpA(eV)": epa - }) - - table = dash_table.DataTable( - data=df.to_dict('records'), - columns=[{'name': i, 'id': i} for i in df.columns], - style_table={'width': '50%'}, - style_cell={'textAlign': 'center'} - ) - - return table diff --git a/apex/report.py b/apex/report.py index 5d06ff12..2dc99b3d 100644 --- a/apex/report.py +++ b/apex/report.py @@ -3,10 +3,17 @@ import logging from monty.serialization import loadfn from apex.config import Config -from apex.utils import load_config_file, is_json_file +from apex.utils import load_config_file, is_json_file, simplify_paths from apex.reporter.DashReportApp import DashReportApp +def simplify_dataset(orig_dataset: dict) -> dict: + orig_work_path_list = [k for k in orig_dataset.keys()] + simplified_path_dict = simplify_paths(orig_work_path_list) + simplified_dataset = {simplified_path_dict[k]: v for k, v in orig_dataset.items()} + return simplified_dataset + + def report_local(input_path_list): path_list = [] for ii in input_path_list: @@ -14,6 +21,9 @@ def report_local(input_path_list): path_list.extend(glob_list) path_list.sort() + if not path_list: + raise RuntimeError('Invalid work path indicated. No path has been found!') + file_path_list = [] for jj in path_list: if os.path.isfile(jj) and is_json_file(jj): @@ -23,6 +33,10 @@ def report_local(input_path_list): else: raise FileNotFoundError(f'Invalid work path or json file path provided: {jj}') + if not file_path_list: + raise FileNotFoundError( + 'all_result.json not exist or not under work path indicated. Please double check the input.' + ) all_data_dict = {} for kk in file_path_list: data_dict = loadfn(kk) @@ -34,7 +48,9 @@ def report_local(input_path_list): else: all_data_dict[workdir_id] = data_dict - DashReportApp(datasets=all_data_dict).run() + # simplify the work path key for all datasets + simplified_dataset = simplify_dataset(all_data_dict) + DashReportApp(datasets=simplified_dataset).run(debug=True) def report_database(): diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index 12dda6f5..f3148ce2 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -1,13 +1,35 @@ +import logging + import dash -from dash import dcc, html +from dash import dcc, html, State from dash.dependencies import Input, Output +import dash_bootstrap_components as dbc +from dash_bootstrap_templates import load_figure_template import plotly.graph_objects as go -from dash import dash_table import webbrowser from threading import Timer -from apex.core.common_prop import return_prop_class +from .relaxation_report import RelaxationReport +from .property_report import * + + +NO_GRAPH_LIST = ['relaxation'] -NO_GRAPH_LIST = ['elastic', 'vacancy'] + +def return_prop_class(prop_type: str): + if prop_type == 'eos': + return EOSReport + elif prop_type == 'elastic': + return ElasticReport + elif prop_type == 'surface': + return SurfaceReport + elif prop_type == 'interstitial': + return InterstitialReport + elif prop_type == 'vacancy': + return VacancyReport + elif prop_type == 'gamma': + return GammaReport + elif prop_type == 'phonon': + return PhononReport def generate_test_datasets(): @@ -15,22 +37,12 @@ def generate_test_datasets(): '/Users/zhuoyuan/labspace/ti-mo_test/Ti_test/DP_test': { 'confs/std-hcp': { 'eos_00': { - "10.407143058573908": -6.019576, - "11.274404980121734": -6.458249, - "12.14166690166956": -6.883705, - "13.008928823217385": -7.25439, - "13.87619074476521": -7.499602, "14.743452666313036": -7.6612955, "15.610714587860862": -7.7632485, "16.477976509408688": -7.817405, "17.345238430956513": -7.8335905, "18.21250035250434": -7.8194775, "19.079762274052165": -7.7812295, - "19.94702419559999": -7.723846, - "20.81428611714782": -7.651926, - "21.68154803869564": -7.5676175, - "22.548809960243467": -7.473754, - "23.416071881791293": -7.370028 } } } @@ -43,7 +55,12 @@ def __init__(self, datasets): self.datasets = datasets self.all_dimensions = set() self.all_datasets = set() - self.app = dash.Dash(__name__) + self.app = dash.Dash( + __name__, + suppress_callback_exceptions=True, + external_stylesheets=[dbc.themes.MATERIA] + ) + # load_figure_template("materia") self.app.layout = self.generate_layout() """define callbacks""" @@ -65,11 +82,6 @@ def __init__(self, datasets): Input('confs-radio', 'value')] )(self.update_table) - self.app.callback( - Output('props-dropdown', 'options'), - [Input('confs-radio', 'value')] - )(self.update_dropdown_options) - @staticmethod def return_prop_type(prop: str) -> str: prop_type = prop.split('_')[0] @@ -86,11 +98,15 @@ def generate_layout(self): layout = html.Div( [ + html.H2("APEX Results Visualization Report"), + html.Label('Configuration:', style={'font-weight': 'bold'}), dcc.RadioItems( id='confs-radio', options=[{'label': name, 'value': name} for name in self.all_dimensions], value=default_dimension ), + html.Br(), + html.Label('Property:', style={'font-weight': 'bold'}), dcc.Dropdown( id='props-dropdown', options=[{'label': name, 'value': name} for name in self.all_datasets], @@ -145,26 +161,62 @@ def update_graph(self, selected_prop, selected_confs): return fig def update_table(self, selected_prop, selected_confs): + table_index = 0 tables = [] prop_type = DashReportApp.return_prop_type(selected_prop) - for w_dimension, dataset in self.datasets.items(): - try: - data = dataset[selected_confs][selected_prop]['result'] - except KeyError: - pass - else: - propCls = return_prop_class(prop_type) + if prop_type == 'relaxation': + for w_dimension, dataset in self.datasets.items(): table_title = html.H3(f"{w_dimension} - {selected_confs} - {selected_prop}") - table = propCls.dash_table(data) - tables.append(html.Div([table_title, table], - style={'width': '50%', 'display': 'inline-block'})) - - return html.Div(tables, style={'display': 'flex', 'flex-wrap': 'wrap'}) + clip_id = f"clip-{table_index}" + clipboard = dcc.Clipboard(id=clip_id, style={"fontSize": 20}) + table = RelaxationReport.dash_table(dataset) + table.id = f"table-{table_index}" + tables.append(html.Div([table_title, clipboard, table], + style={'width': '100%', 'display': 'inline-block'})) + table_index += 1 + else: + for w_dimension, dataset in self.datasets.items(): + try: + data = dataset[selected_confs][selected_prop]['result'] + except KeyError: + pass + else: + propCls = return_prop_class(prop_type) + table_title = html.H3( + f"{w_dimension} - {selected_confs} - {selected_prop}", + style={"fontSize": 16} + ) + table, df = propCls.dash_table(data) + table.id = f"table-{table_index}" + clip_id = f"clip-{table_index}" + clipboard = dcc.Clipboard(id=clip_id, style={"fontSize": 20}) + tables.append( + html.Div([table_title, clipboard, table], + style={'width': '50%', 'display': 'inline-block'}) + ) + table_index += 1 + + self._generate_dynamic_callbacks(table_index) + + return html.Div( + tables, style={'display': 'flex', 'flex-wrap': 'wrap'} + ) - def run(self): - Timer(1.5, self.open_webpage).start() + @staticmethod + def csv_copy(_, data): + dff = pd.DataFrame(data) + return dff.to_csv(index=False) # do not include row names + + def _generate_dynamic_callbacks(self, count): + for index in range(count): + self.app.callback(Output(f'clip-{index}', 'content'), + [Input(f'clip-{index}', 'n_clicks'), + State(f'table-{index}', 'data')])(self.csv_copy) + + def run(self, **kwargs): + Timer(1, self.open_webpage).start() print('Dash server running... (See the report at http://127.0.0.1:8050/)') - self.app.run_server(debug=True) + self.app.run(**kwargs) @staticmethod def open_webpage(): diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py new file mode 100644 index 00000000..39f9f8e5 --- /dev/null +++ b/apex/reporter/property_report.py @@ -0,0 +1,555 @@ +import numpy as np +from abc import ABC, abstractmethod +import plotly.graph_objs as go +from dash import dash_table +import pandas as pd + +from apex.core.lib.utils import round_format, round_2d_format + +TABLE_WIDTH = '50%' +TABLE_MIN_WIDTH = '95%' + + +def random_color(): + r = np.random.randint(50, 200) + g = np.random.randint(50, 200) + b = np.random.randint(50, 200) + return f'rgb({r}, {g}, {b})' + + +class PropertyReport(ABC): + @staticmethod + @abstractmethod + def plotly_graph(res_data: dict, name: str) -> [go, go.layout]: + """ + Plot plotly graph. + + Parameters + ---------- + res_data : dict + The dict storing the result of the props + Returns: + ------- + plotly.graph_objs + The list of plotly graph object + plotly.graph_objs.layout + the layout + """ + pass + + @staticmethod + @abstractmethod + def dash_table(res_data: dict, decimal: int) -> [dash_table.DataTable, pd.DataFrame]: + """ + Make Dash table. + + Parameters + ---------- + res_data : dict + The dict storing the result of the props + Returns: + ------- + dash_table.DataTable + The dash table object + pd.DataFrame + """ + pass + + +class EOSReport(PropertyReport): + @staticmethod + def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(k) + epa.append(v) + df = pd.DataFrame({ + "VpA(A^3)": vpa, + "EpA(eV)": epa + }) + trace = go.Scatter( + name=name, + x=df['VpA(A^3)'], + y=df['EpA(eV)'], + mode='lines+markers', + ) + layout = go.Layout( + title='Energy of State', + xaxis=dict( + title_text="VpA(A^3)", + title_font=dict( + size=18, + color="#7f7f7f" + ) + ), + yaxis=dict( + title_text="EpA(eV)", + title_font=dict( + size=18, + color="#7f7f7f" + ) + ) + ) + + return [trace], layout + + @staticmethod + def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTable: + vpa = [] + epa = [] + for k, v in res_data.items(): + vpa.append(float(k)) + epa.append(float(v)) + df = pd.DataFrame({ + "VpA(A^3)": round_format(vpa, decimal), + "EpA(eV)": round_format(epa, decimal) + }) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': TABLE_WIDTH, + 'minWidth': TABLE_MIN_WIDTH, + 'overflowX': 'auto'}, + style_cell={'textAlign': 'left'} + ) + + return table, df + + +class ElasticReport(PropertyReport): + @staticmethod + def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + elastic_tensor = res_data['elastic_tensor'] + c11 = elastic_tensor[0][0] + c12 = elastic_tensor[0][1] + c13 = elastic_tensor[0][2] + c22 = elastic_tensor[1][1] + c23 = elastic_tensor[1][2] + c33 = elastic_tensor[2][2] + c44 = elastic_tensor[3][3] + c55 = elastic_tensor[4][4] + c66 = elastic_tensor[5][5] + BV = res_data['BV'] + GV = res_data['GV'] + EV = res_data['EV'] + uV = res_data['uV'] + + polar = go.Scatterpolar( + name=name, + r=[c11, c12, c13, c22, c23, c33, + c44, c55, c66, BV, GV, EV, uV], + theta=['C11', 'C12', 'C13', 'C22', 'C23', 'C33', + 'C44', 'C55', 'C66', 'BV', 'GV', 'EV', 'uV'], + fill='none' + ) + + layout = go.Layout( + polar=dict( + radialaxis=dict( + visible=True, + ) + ), + showlegend=True, + title='Elastic Property' + ) + + return polar, layout + + @staticmethod + def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTable: + ph = '-' + et = res_data['elastic_tensor'] + BV = res_data['BV'] + GV = res_data['GV'] + EV = res_data['EV'] + uV = res_data['uV'] + null_t = [' '] * 6 + BV_t = ['BV', BV, ph, ph, ph, ph] + GV_t = ['GV', GV, ph, ph, ph, ph] + EV_t = ['EV', EV, ph, ph, ph, ph] + uV_t = ['uV', uV, ph, ph, ph, ph] + table_tensor = [et[0], et[1], et[2], et[3], et[4], et[5], + null_t, BV_t, GV_t, EV_t, uV_t] + + # round numbers in table + rounded_tensor = round_2d_format(table_tensor, decimal) + + df = pd.DataFrame( + rounded_tensor, + columns=['Col 1', 'Col 2', 'Col 3', 'Col 4', 'Col 5', 'Col 6'], + ) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': TABLE_WIDTH, + 'minWidth': TABLE_MIN_WIDTH, + 'overflowX': 'auto'}, + style_cell={'textAlign': 'left', 'width': '150px'} + ) + + return table, df + + +class SurfaceReport(PropertyReport): + @staticmethod + def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + miller = [] + surf_e = [] + epa = [] + epa_equi = [] + for k, v in res_data.items(): + miller.append(k.split('_')[0]) + surf_e.append(float(v[0])) + epa.append(float(v[1])) + epa_equi.append(float(v[2])) + + # enclose polar plot + surf_e.append(surf_e[0]) + miller.append(miller[0]) + polar = go.Scatterpolar( + name=name, + r=surf_e, + theta=miller, + fill='none' + ) + + layout = go.Layout( + polar=dict( + radialaxis=dict( + visible=True, + ) + ), + showlegend=True, + title='Surface Forming Energy' + ) + + return polar, layout + + @staticmethod + def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTable: + miller = [] + surf_e = [] + epa = [] + epa_equi = [] + for k, v in res_data.items(): + miller.append(k.split('_')[0]) + surf_e.append(float(v[0])) + epa.append(float(v[1])) + epa_equi.append(float(v[2])) + df = pd.DataFrame({ + "Miller Index": miller, + "E_surface (J/m^2)": round_format(surf_e, decimal), + "EpA (eV)": round_format(epa, decimal), + "EpA_equi (eV)": round_format(epa_equi, decimal), + }) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': TABLE_WIDTH, + 'minWidth': TABLE_MIN_WIDTH, + 'overflowX': 'auto'}, + style_cell={'textAlign': 'left'} + ) + + return table, df + + +class InterstitialReport(PropertyReport): + @staticmethod + def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + inter_struct = [] + inter_form_e = [] + struct_e = [] + equi_e = [] + for k, v in res_data.items(): + inter_struct.append(k.split('_')[1]) + inter_form_e.append(float(v[0])) + struct_e.append(float(v[1])) + equi_e.append(float(v[2])) + + # enclose polar plot + inter_struct.append(inter_struct[0]) + inter_form_e.append(inter_form_e[0]) + + polar = go.Scatterpolar( + name=name, + r=inter_form_e, + theta=inter_struct, + fill='none' + ) + + layout = go.Layout( + polar=dict( + radialaxis=dict( + visible=True, + ) + ), + showlegend=True, + title='Interstitial Forming Energy' + ) + + return polar, layout + + @staticmethod + def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTable: + inter_struct = [] + inter_form_e = [] + struct_e = [] + equi_e = [] + for k, v in res_data.items(): + inter_struct.append(k.split('_')[1]) + inter_form_e.append(float(v[0])) + struct_e.append(float(v[1])) + equi_e.append(float(v[2])) + df = pd.DataFrame({ + "Interstitial type": inter_struct, + "E_form (eV)": round_format(inter_form_e, decimal), + "E_defect (eV)": round_format(struct_e, decimal), + "E_equi (eV)": round_format(equi_e, decimal), + }) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': TABLE_WIDTH, + 'minWidth': TABLE_MIN_WIDTH, + 'overflowX': 'auto'}, + style_cell={'textAlign': 'left'} + ) + + return table, df + + +class VacancyReport(PropertyReport): + @staticmethod + def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + v = list(res_data.values())[0] + vac_form_e = float(v[0]) + struct_e = float(v[1]) + equi_e = float(v[2]) + + polar = go.Bar( + name=name, + # x=[vac_form_e, struct_e, equi_e], + # y=['E_form (eV)', 'E_defect (eV)', 'E_equi (eV)'], + x=[vac_form_e], + y=['E_form'], + orientation='h' + ) + + layout = go.Layout( + title='Vacancy Forming Energy', + xaxis=dict( + title_text="Vacancy Forming Energy (eV)", + title_font=dict( + size=18, + color="#7f7f7f" + ) + ), + yaxis=dict( + title_text="", + title_font=dict( + size=18, + color="#7f7f7f" + ), + ), + showlegend=True + ) + + return polar, layout + + @staticmethod + def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTable: + vac_form_e = [] + struct_e = [] + equi_e = [] + for k, v in res_data.items(): + vac_form_e.append(float(v[0])) + struct_e.append(float(v[1])) + equi_e.append(float(v[2])) + df = pd.DataFrame({ + "E_form (eV)": round_format(vac_form_e, decimal), + "E_defect (eV)": round_format(struct_e, decimal), + "E_equi (eV)": round_format(equi_e, decimal), + }) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': TABLE_WIDTH, + 'minWidth': TABLE_MIN_WIDTH, + 'overflowX': 'auto'}, + style_cell={'textAlign': 'left'} + ) + + return table, df + + +class GammaReport(PropertyReport): + @staticmethod + def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + displ = [] + fault_en = [] + struct_en = [] + equi_en = [] + for k, v in res_data.items(): + displ.append(k) + fault_en.append(v[0]) + struct_en.append((v[1])) + equi_en.append(v[2]) + df = pd.DataFrame({ + "displacement": displ, + "fault_en": fault_en + }) + trace = go.Scatter( + name=name, + x=df['displacement'], + y=df['fault_en'], + mode='lines+markers' + ) + layout = go.Layout( + title='Stacking Fault Energy (Gamma Line)', + xaxis=dict( + title_text="Displacement", + title_font=dict( + size=18, + color="#7f7f7f" + ) + ), + yaxis=dict( + title_text="Fault Energy (J/m^2)", + title_font=dict( + size=18, + color="#7f7f7f" + ) + ) + ) + + return [trace], layout + + @staticmethod + def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTable: + displ = [] + fault_en = [] + struct_en = [] + equi_en = [] + for k, v in res_data.items(): + displ.append(float(k)) + fault_en.append(v[0]) + struct_en.append((v[1])) + equi_en.append(v[2]) + df = pd.DataFrame({ + "Displace": round_format(displ, decimal), + "E_Fault (J/m^2)": round_format(fault_en, decimal), + "E_Slab (eV)": round_format(struct_en, decimal), + "E_Equilib (eV)": round_format(equi_en, decimal) + }) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': TABLE_WIDTH, + 'minWidth': TABLE_MIN_WIDTH, + 'overflowX': 'auto'}, + style_cell={'textAlign': 'left'} + ) + + return table, df + + +class PhononReport(PropertyReport): + @staticmethod + def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + bands = res_data['band'] + band_path_list = [] + for seg in bands[0]: + seg_list = [k for k in seg.keys()] + band_path_list.extend(seg_list) + band_list = [] + for band in bands: + seg_result_list = [] + for seg in band: + seg_result = [v for v in seg.values()] + seg_result_list.extend(seg_result) + band_list.append(seg_result_list) + pd_dict = {"Band Path": band_path_list} + for ii in range(len(band_list)): + pd_dict['Band %02d' % (ii + 1)] = band_list[ii] + df = pd.DataFrame(pd_dict) + traces = [] + color = random_color() + for ii in range(len(band_list)): + trace = go.Scatter( + x=df['Band Path'], + y=df['Band %02d' % (ii + 1)], + name='Band %02d' % (ii + 1), + legendgroup=name, + legendgrouptitle_text=name, + mode='lines+markers', + line=dict(color=color) + ) + traces.append(trace) + + layout = go.Layout( + title='Phonon Spectrum', + autotypenumbers='convert types', + xaxis=dict( + title_text="Band Path", + title_font=dict( + size=18, + color="#7f7f7f" + ) + ), + yaxis=dict( + title_text="Frequency", + title_font=dict( + size=18, + color="#7f7f7f" + ) + ) + ) + + return traces, layout + + @staticmethod + def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTable: + bands = res_data['band'] + band_path_list = [] + for seg in bands[0]: + seg_list = [float(k) for k in seg.keys()] + band_path_list.extend(seg_list) + band_path_list.append(' ') + band_path_list.pop() + + band_list = [] + for band in bands: + seg_result_list = [] + for seg in band: + seg_result = [v for v in seg.values()] + seg_result_list.extend(seg_result) + seg_result_list.append(' ') + seg_result_list.pop() + band_list.append(round_format(seg_result_list, decimal)) + + pd_dict = {"Band Path": round_format(band_path_list, decimal)} + for ii in range(len(band_list)): + pd_dict['Band %02d' % (ii + 1)] = band_list[ii] + + df = pd.DataFrame(pd_dict) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': TABLE_WIDTH, + 'minWidth': TABLE_MIN_WIDTH, + 'overflowX': 'auto'}, + style_cell={'textAlign': 'left'} + ) + + return table, df + + diff --git a/apex/reporter/relaxation_report.py b/apex/reporter/relaxation_report.py new file mode 100644 index 00000000..b8fc02ab --- /dev/null +++ b/apex/reporter/relaxation_report.py @@ -0,0 +1,61 @@ +import logging +import json +import numpy as np +import plotly.graph_objs as go +from dash import dash_table +import pandas as pd +from monty.json import MontyEncoder + +from apex.core.lib.utils import round_format, round_2d_format + +TABLE_WIDTH = '100%' +TABLE_MIN_WIDTH = '100%' + + +class RelaxationReport: + @staticmethod + def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTable: + conf_list = [] + equi_en = [] + cell_vec_a = [] + cell_vec_b = [] + cell_vec_c = [] + for conf, dataset in res_data.items(): + try: + class_data = dataset['relaxation']['result'] + except KeyError: + pass + else: + data = json.dumps(class_data, cls=MontyEncoder, indent=4) + data = json.loads(data) + conf_list.append(conf) + equi_en.append(data["data"]["energies"]["data"][-1]) + vec_a_length = np.linalg.norm(data["data"]["cells"]["data"][-1][0]) + vec_b_length = np.linalg.norm(data["data"]["cells"]["data"][-1][1]) + vec_c_length = np.linalg.norm(data["data"]["cells"]["data"][-1][2]) + cell_vec_a.append(vec_a_length) + cell_vec_b.append(vec_b_length) + cell_vec_c.append(vec_c_length) + + + # round numbers in table + # rounded_tensor = round_2d_format(data, decimal) + + df = pd.DataFrame({ + "Conf": conf_list, + "Equi E (eV)": equi_en, + "Cell Vector length a (\AA)": cell_vec_a, + "Cell Vector length b (\AA)": cell_vec_b, + "Cell Vector length c (\AA)": cell_vec_c, + }) + + table = dash_table.DataTable( + data=df.to_dict('records'), + columns=[{'name': i, 'id': i} for i in df.columns], + style_table={'width': TABLE_WIDTH, + 'minWidth': TABLE_MIN_WIDTH, + 'overflowX': 'auto'}, + style_cell={'textAlign': 'left', 'width': '150px'} + ) + + return table diff --git a/apex/submit.py b/apex/submit.py index 7f7dacc3..d5394158 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -158,6 +158,6 @@ def submit_workflow( labels=labels, ) else: - raise RuntimeError('Empty work directory indicated, please check your argument') + raise NotADirectoryError('Empty work directory indicated, please check your argument') print('Completed!') diff --git a/apex/utils.py b/apex/utils.py index 4510c7ab..67387dd6 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -16,6 +16,23 @@ MaxLength = 70 +def simplify_paths(path_list: list) -> dict: + # Split all paths into components + split_paths = [os.path.normpath(p).split(os.sep) for p in path_list] + + # Find common prefix + common_prefix = os.path.commonprefix(split_paths) + common_prefix_len = len(common_prefix) + + # Remove common prefix from each path and create dictionary + simplified_paths_dict = { + os.sep.join(p): '.../' + os.sep.join(p[common_prefix_len:]) if common_prefix_len else os.sep.join(p) + for p in split_paths + } + + return simplified_paths_dict + + def is_json_file(filename): try: with open(filename, 'r') as f: diff --git a/setup.py b/setup.py index 88ca431d..e372860e 100644 --- a/setup.py +++ b/setup.py @@ -5,7 +5,7 @@ setuptools.setup( name="apex-flow", - version="1.1.2", + version="1.2.0", author="Zhuoyuan Li, Tongqi Wen", author_email="zhuoyli@outlook.com", description="Alloy Properties EXplorer using simulations", @@ -24,6 +24,8 @@ "matplotlib", "plotly", "dash", + "dash_bootstrap_components", + "dash_bootstrap_templates", "seekpath", "fpop>=0.0.7", "boto3", From eb74d46333f1171af27b43a6b3cf7d7d63b7dd2b Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 5 Dec 2023 16:20:43 +0800 Subject: [PATCH 015/123] feat: add DASH reporter function for local results visualization --- apex/core/property/Phonon.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index cba19508..9897c9b3 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -371,7 +371,7 @@ def task_param(self): return self.parameter @staticmethod - def unpack_band(band_out: str) -> list[list[dict]]: + def unpack_band(band_out: str) -> list: branch_list = band_out.split('\n\n\n') branch_list.pop() unpacked_branch_list = [] From cac2e21fb02393d73eec2e71854077d121291720 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Wed, 6 Dec 2023 11:00:38 +0800 Subject: [PATCH 016/123] feat: add DASH reporter function for local results visualization --- apex/reporter/DashReportApp.py | 1 + 1 file changed, 1 insertion(+) diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index f3148ce2..6fcad27c 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -112,6 +112,7 @@ def generate_layout(self): options=[{'label': name, 'value': name} for name in self.all_datasets], value=default_dataset ), + html.Br(), dcc.Graph(id='graph', style={'display': 'block'}, className='graph-container'), html.Div(id='table') ] From d0642571f37f6e9bf4ad0e11bde5615bade6a219 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 7 Dec 2023 11:47:26 +0800 Subject: [PATCH 017/123] fix: turn off reload mode of flask --- apex/report.py | 11 ++--------- apex/reporter/DashReportApp.py | 33 ++++++++++++++++++++------------ apex/reporter/property_report.py | 8 ++++---- 3 files changed, 27 insertions(+), 25 deletions(-) diff --git a/apex/report.py b/apex/report.py index 2dc99b3d..4749123c 100644 --- a/apex/report.py +++ b/apex/report.py @@ -50,11 +50,7 @@ def report_local(input_path_list): # simplify the work path key for all datasets simplified_dataset = simplify_dataset(all_data_dict) - DashReportApp(datasets=simplified_dataset).run(debug=True) - - -def report_database(): - pass + DashReportApp(datasets=simplified_dataset).run(debug=True, use_reloader=False) def report_result(config_file, path_list): @@ -62,9 +58,6 @@ def report_result(config_file, path_list): config_dict = load_config_file(config_file) config = Config(**config_dict) - if config.database_type == 'local': - report_local(path_list) - else: - pass + report_local(path_list) print('Complete!') diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index 6fcad27c..626a899b 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -1,5 +1,4 @@ import logging - import dash from dash import dcc, html, State from dash.dependencies import Input, Output @@ -32,6 +31,14 @@ def return_prop_class(prop_type: str): return PhononReport +def return_prop_type(prop: str): + try: + prop_type = prop.split('_')[0] + except AttributeError: + return None + return prop_type + + def generate_test_datasets(): datasets = { '/Users/zhuoyuan/labspace/ti-mo_test/Ti_test/DP_test': { @@ -52,13 +59,14 @@ def generate_test_datasets(): class DashReportApp: def __init__(self, datasets): + dbc_css = "https://cdn.jsdelivr.net/gh/AnnMarieW/dash-bootstrap-templates/dbc.min.css" self.datasets = datasets self.all_dimensions = set() self.all_datasets = set() self.app = dash.Dash( __name__, suppress_callback_exceptions=True, - external_stylesheets=[dbc.themes.MATERIA] + external_stylesheets=[dbc.themes.MATERIA, dbc_css] ) # load_figure_template("materia") self.app.layout = self.generate_layout() @@ -82,11 +90,6 @@ def __init__(self, datasets): Input('confs-radio', 'value')] )(self.update_table) - @staticmethod - def return_prop_type(prop: str) -> str: - prop_type = prop.split('_')[0] - return prop_type - def generate_layout(self): for w in self.datasets.values(): self.all_dimensions.update(w.keys()) @@ -98,7 +101,7 @@ def generate_layout(self): layout = html.Div( [ - html.H2("APEX Results Visualization Report"), + html.H2("APEX Results Visualization Report", style={'textAlign': 'center'}), html.Label('Configuration:', style={'font-weight': 'bold'}), dcc.RadioItems( id='confs-radio', @@ -115,12 +118,13 @@ def generate_layout(self): html.Br(), dcc.Graph(id='graph', style={'display': 'block'}, className='graph-container'), html.Div(id='table') - ] + ], + style={'margin': '0 auto', 'maxWidth': '900px'} ) return layout def update_graph_visibility(self, selected_prop, selected_confs): - prop_type = DashReportApp.return_prop_type(selected_prop) + prop_type = return_prop_type(selected_prop) valid_count = 0 if prop_type not in NO_GRAPH_LIST: for w_dimension, dataset in self.datasets.items(): @@ -145,7 +149,7 @@ def update_dropdown_options(self, selected_confs): def update_graph(self, selected_prop, selected_confs): fig = go.Figure() - prop_type = DashReportApp.return_prop_type(selected_prop) + prop_type = return_prop_type(selected_prop) if prop_type not in NO_GRAPH_LIST: for w_dimension, dataset in self.datasets.items(): try: @@ -164,7 +168,7 @@ def update_graph(self, selected_prop, selected_confs): def update_table(self, selected_prop, selected_confs): table_index = 0 tables = [] - prop_type = DashReportApp.return_prop_type(selected_prop) + prop_type = return_prop_type(selected_prop) if prop_type == 'relaxation': for w_dimension, dataset in self.datasets.items(): table_title = html.H3(f"{w_dimension} - {selected_confs} - {selected_prop}") @@ -189,6 +193,11 @@ def update_table(self, selected_prop, selected_confs): ) table, df = propCls.dash_table(data) table.id = f"table-{table_index}" + # add strips to table + table.style_data_conditional = \ + [{'if': {'row_index': 'odd'}, + 'backgroundColor': 'rgb(248, 248, 248)'}] + # add clipboards clip_id = f"clip-{table_index}" clipboard = dcc.Clipboard(id=clip_id, style={"fontSize": 20}) tables.append( diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index 39f9f8e5..fcc1dea4 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -77,14 +77,14 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: layout = go.Layout( title='Energy of State', xaxis=dict( - title_text="VpA(A^3)", + title_text="VpA (A3)", title_font=dict( size=18, color="#7f7f7f" ) ), yaxis=dict( - title_text="EpA(eV)", + title_text="EpA (eV)", title_font=dict( size=18, color="#7f7f7f" @@ -421,7 +421,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: ) ), yaxis=dict( - title_text="Fault Energy (J/m^2)", + title_text='Fault Energy (J/m2)', title_font=dict( size=18, color="#7f7f7f" @@ -505,7 +505,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: ) ), yaxis=dict( - title_text="Frequency", + title_text="Frequency (THz)", title_font=dict( size=18, color="#7f7f7f" From 7ebf9dc89fefc4fa45aad1cbb7b4a3dda96df332 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sat, 9 Dec 2023 11:35:00 +0800 Subject: [PATCH 018/123] fix: fix refine bug for post_process of Gamma.py --- apex/core/property/Gamma.py | 13 ++++++++++--- apex/report.py | 2 +- 2 files changed, 11 insertions(+), 4 deletions(-) diff --git a/apex/core/property/Gamma.py b/apex/core/property/Gamma.py index 21baa90d..c58ffc79 100644 --- a/apex/core/property/Gamma.py +++ b/apex/core/property/Gamma.py @@ -505,7 +505,13 @@ def __inLammpes_fix(self, inLammps) -> None: fin2.write(contents[ii]) def post_process(self, task_list): - if self.add_fix: + # for no exist of self.add_fix in refine mode, skip post_process + try: + add_fix = self.add_fix + except AttributeError: + add_fix = None + + if add_fix: count = 0 for ii in task_list: count += 1 @@ -542,6 +548,7 @@ def _compute_lower(self, output_file, all_tasks, all_res): """ ptr_data += "No_task: \tDisplacement \tStacking_Fault_E(J/m^2) EpA(eV) slab_equi_EpA(eV)\n" all_tasks.sort() + n_steps = len(all_tasks) - 1 task_result_slab_equi = loadfn( os.path.join(all_tasks[0], "result_task.json") ) @@ -578,12 +585,12 @@ def _compute_lower(self, output_file, all_tasks, all_res): miller_index = loadfn(os.path.join(ii, "miller.json")) ptr_data += "%-25s %7.2f %7.3f %8.3f %8.3f\n" % ( str(miller_index) + "-" + structure_dir + ":", - int(ii[-4:]) / self.n_steps, + int(ii[-4:]) / n_steps, sfe, epa, equi_epa_slab, ) - res_data[int(ii[-4:]) / self.n_steps] = [sfe, epa, equi_epa] + res_data[int(ii[-4:]) / n_steps] = [sfe, epa, equi_epa] else: if "init_data_path" not in self.parameter: diff --git a/apex/report.py b/apex/report.py index 4749123c..60a0d21f 100644 --- a/apex/report.py +++ b/apex/report.py @@ -35,7 +35,7 @@ def report_local(input_path_list): if not file_path_list: raise FileNotFoundError( - 'all_result.json not exist or not under work path indicated. Please double check the input.' + 'all_result.json not exist or not under work path indicated. Please do result archive locally first.' ) all_data_dict = {} for kk in file_path_list: From b070af4a773d1e338f7463838beab2b623062fca Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sun, 10 Dec 2023 16:00:04 +0800 Subject: [PATCH 019/123] Chore: Update README.md for v1.2.0 --- README.md | 53 ++++++++++++++++++++++++++++++++++++- apex/archive.py | 2 +- apex/config.py | 1 + apex/main.py | 4 +-- docs/images/report_app.png | Bin 0 -> 318090 bytes 5 files changed, 56 insertions(+), 4 deletions(-) create mode 100644 docs/images/report_app.png diff --git a/README.md b/README.md index b3ac4a3d..ed66b0fa 100644 --- a/README.md +++ b/README.md @@ -33,6 +33,8 @@ - [3.2. Command](#32-command) - [3.2.1. Workflow Submission](#321-workflow-submission) - [3.2.2. Single-Step Test](#322-single-step-test) + - [3.2.3. Archive Test Results](#323-archive-test-results) + - [3.2.4. Results Visualization Report](#324-results-visualization-report) - [4. Quick Start](#4-quick-start) - [4.1. In the Bohrium](#41-in-the-bohrium) - [4.2. In a Local Argo Service](#42-in-a-local-argo-service) @@ -426,11 +428,60 @@ APEX also provides a **single-step test mode**, which can run `Make` `run` and ` } } ``` -3. Finally, as all tasks are finished, post process by +3. Finally, as all tasks are finished, post-process by ```shell apex test param_relax.json post_relax ``` The property test can follow similar approach. + +#### 3.2.3. Archive Test Results +After completion of each workflow, the results and test parameters of corresponding property will be stored as `json` format automatically under respective work directory named as `all_result.json`. You can also do this manually to update this file based on the latest run by: + +```shell +apex archive [parameter …] +``` + +Argument format of this sub-command is pretty similar to that of `submit` command. Please use `apex archive -h` for complete usage introduction. It should be noticed that each `archive` command will only update property information of those identified as **active** according to the parameter files and indication provided similar to the `submit` mode. + +This mode can also result archive to **NoSQL** database. We currently support two types of database client: [MongoDB](https://www.mongodb.com/) and [DynamoDB](https://aws.amazon.com/cn/dynamodb/). Below shows global configuration parameters for two database archive: + + | Key words | Data structure | Default | Description | + | :------------ | ----- | ----- | ------------------- | + | database_type | String | local | Database type, three chooses available: `local` (only archive to local `all_result.json`), `mongodb` and `dynamodb`. One can also indicate this by `-d` within `archive` command | + | archive_method | String | sync | Choose from `sync` and `record`. `sync` synchronize and update the result into same item based on work directory id; `record` record each archive result into a new item with unique timestamp. One can also indicate this by `-m` within `archive` command | + + For `MongoDB`: + | Key words | Data structure | Default | Description | + | :------------ | ----- | ----- | ------------------- | + | mongodb_host | String | localhost | `Mongodb` host | + | mongodb_port | Int | 27017 | `Mongodb` port | + | mongodb_database | String | apex_results | `Mongodb` database name | + | mongodb_collection | String | apex_results | `Mongodb` collection name | + | mongodb_config | Dict | None | Complete parameter dictionary for [MongoClient](https://www.mongodb.com/blog/post/introducing-mongoclient) | + + For `DynamoDB`: + | Key words | Data structure | Default | Description | + | :------------ | ----- | ----- | ------------------- | + | dynamodb_table_name | String | apex_results | `Dynamodb` table name | + | dynamodb_config | Dict | None | Complete parameter dictionary for [boto3 session](https://boto3.amazonaws.com/v1/documentation/api/latest/reference/core/session.html#boto3.session.Session.resource) | + +#### 3.2.4. Results Visualization Report +In this mode, APEX will create a comprehensive and interactive results visualization report according to `all_result.json` within indicated work directories. This is achieved through [Dash APP](https://dash.plotly.com). You can invoke the report app simply under target work directory by: +```shell +apex report +``` +One can also indicate multiple work directories or path of result file in `json` format by `-w` for cross-comparison. Here is an example: +```shell +apex report -w MEAM.bk DP/all_result.json +``` +Once open the report app, one can select interesting configuration and type of configuration, and the result plot and data table will be shown accordingly. +

+ + + ## 4. Quick Start We present several case studies as introductory illustrations of APEX, tailored to distinct user scenarios. For our demonstration, we will utilize a [LAMMPS_example](./examples/lammps_demo) to compute the Equation of State (EOS) and elastic constants of molybdenum in both Body-Centered Cubic (BCC) and Face-Centered Cubic (FCC) phases. To begin, we will examine the files prepared within the working directory for this specific case. diff --git a/apex/archive.py b/apex/archive.py index 8cfddb4d..09546578 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -138,7 +138,7 @@ def connect_database(config): def archive(relax_param, props_param, config, work_dir, flow_type): - print(f'Archive {work_dir}') + print(f'=> Begin archiving {work_dir}') # extract results json store = ResultStorage(work_dir) if relax_param and flow_type != 'props': diff --git a/apex/config.py b/apex/config.py index 9f10d5bb..abe92038 100644 --- a/apex/config.py +++ b/apex/config.py @@ -64,6 +64,7 @@ class Config: abacus_image_name: str = None abacus_run_command: str = None is_bohrium_dflow: bool = False + database_type: str = 'local' archive_method: str = 'sync' archive_key: str = None diff --git a/apex/main.py b/apex/main.py index 4af43c0b..7e0f7b24 100644 --- a/apex/main.py +++ b/apex/main.py @@ -93,7 +93,7 @@ def parse_args(): # Archive results parser_archive = subparsers.add_parser( "archive", - help="Archive test results to database", + help="Archive test results to local or database", formatter_class=argparse.ArgumentDefaultsHelpFormatter ) parser_archive.add_argument( @@ -137,7 +137,7 @@ def parse_args(): # Report results parser_report = subparsers.add_parser( "report", - help="Generate bash result report", + help="Run result visualization report app", formatter_class=argparse.ArgumentDefaultsHelpFormatter ) parser_report.add_argument( diff --git a/docs/images/report_app.png b/docs/images/report_app.png new file mode 100644 index 0000000000000000000000000000000000000000..fc39d288d5f06a043bcbe5889dbf96f3a2ac9f42 GIT binary patch literal 318090 zcmeFZc{r4B`#&ygDYT%ntCS^_EZIp2$-ZaJ&e+$ng*QrBB4j7~I-` z$t!4v*KXd4cd4RP zj`t3k)h@KPZ+!cb(f;M}LEKI(mZAy>{OGq$$0 zcBPD57o;(2R&AcwSiqdX3_qGKUaehp4KWqzD_U>*k^ZrWFONhN=4M@&bA9sk%8eQB zFOX-0dXo*ejb__bHLf$AmO1A#cx$X>EpyGH`l<$IP1{HDu;p#jWM)@KQHP}B#9t@A 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z%Sz&z@yaB^1{a_}d-y^!2OVQYL3Q2jQqIi-h`#!N(MN;^%Sl$!zvYA%cs`{#f^|$7 zUNkUF?=y7egFR#(&r{c;!A(BJ!aSaiuFBC5uz&| Date: Sun, 10 Dec 2023 16:03:37 +0800 Subject: [PATCH 020/123] Chore: Update README.md for v1.2.0 --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index ed66b0fa..a10ec90b 100644 --- a/README.md +++ b/README.md @@ -474,7 +474,7 @@ One can also indicate multiple work directories or path of result file in `json` ```shell apex report -w MEAM.bk DP/all_result.json ``` -Once open the report app, one can select interesting configuration and type of configuration, and the result plot and data table will be shown accordingly. +Once the report app is opened (or manully via http://127.0.0.1:8050/), one can select interesting configuration and type of property and the result plot and data table will be shown accordingly.

Fig3

Figure 3. Demonstration of APEX Results Visualization Report

From b3bcb4d9e86aafc689b8b3543b4e83a98b3921bf Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sun, 10 Dec 2023 16:04:53 +0800 Subject: [PATCH 021/123] Chore: Update README.md for v1.2.0 --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index a10ec90b..d183128a 100644 --- a/README.md +++ b/README.md @@ -470,7 +470,7 @@ In this mode, APEX will create a comprehensive and interactive results visualiza ```shell apex report ``` -One can also indicate multiple work directories or path of result file in `json` format by `-w` for cross-comparison. Here is an example: +Or indicate multiple work directories or path of result file in `json` format by `-w` for cross-comparison. Here is an example: ```shell apex report -w MEAM.bk DP/all_result.json ``` From d98147d4eea0803cb36d506a9b59cc0d5943cc01 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sun, 10 Dec 2023 16:29:00 +0800 Subject: [PATCH 022/123] Chore: Update README.md for v1.2.0 --- README.md | 2 -- 1 file changed, 2 deletions(-) diff --git a/README.md b/README.md index d183128a..a4939521 100644 --- a/README.md +++ b/README.md @@ -375,8 +375,6 @@ On the other hand, the **Finite Displacement Method**'s advantage lies in its ve ### 3.2. Command -APEX currently supports two seperate run modes: **workflow submission** (running via dflow) and **single-step test** (running without dflow). - #### 3.2.1. Workflow Submission APEX will execute a specific dflow workflow upon each invocation of the command in the format: `apex submit [-h] [-c [CONFIG]] [-w WORK [WORK ...]] [-d] [-f {relax,props,joint}] parameter [parameter ...]`. The type of workflow and calculation method will be automatically determined by APEX based on the parameter file provided by the user. Additionally, users can specify the **workflow type**, **configuration JSON file**, and **work directory** through an optional argument (Run `apex submit -h` for help). Here is an example to submit a `joint` workflow: ```shell From 6f42e1dbec3516b42639f30d9ef85ad00c51c5dc Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 12 Dec 2023 15:01:36 +0800 Subject: [PATCH 023/123] feat: add update dropdown list callback in DashReportApp.py --- apex/reporter/property_report.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index fcc1dea4..4300e5c5 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -149,6 +149,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: polar=dict( radialaxis=dict( visible=True, + autorange=True ) ), showlegend=True, @@ -220,6 +221,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: polar=dict( radialaxis=dict( visible=True, + autorange=True ) ), showlegend=True, @@ -286,6 +288,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: polar=dict( radialaxis=dict( visible=True, + autorange=True ) ), showlegend=True, From 9df4857cb89a83fa4677893fe60c07e1a8ea6ce6 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 12 Dec 2023 16:08:50 +0800 Subject: [PATCH 024/123] feat: add update dropdown list callback in DashReportApp.py --- apex/reporter/DashReportApp.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index 626a899b..e0458455 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -90,6 +90,11 @@ def __init__(self, datasets): Input('confs-radio', 'value')] )(self.update_table) + self.app.callback( + Output('props-dropdown', 'options'), + [Input('confs-radio', 'value')] + )(self.update_dropdown_options) + def generate_layout(self): for w in self.datasets.values(): self.all_dimensions.update(w.keys()) From 2f9486944eeaf3295485624e6c0681e33cc01180 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Wed, 13 Dec 2023 00:08:50 +0800 Subject: [PATCH 025/123] fix: functional clipboards --- apex/report.py | 2 +- apex/reporter/DashReportApp.py | 17 ++++++++++++++--- 2 files changed, 15 insertions(+), 4 deletions(-) diff --git a/apex/report.py b/apex/report.py index 60a0d21f..25d45e97 100644 --- a/apex/report.py +++ b/apex/report.py @@ -50,7 +50,7 @@ def report_local(input_path_list): # simplify the work path key for all datasets simplified_dataset = simplify_dataset(all_data_dict) - DashReportApp(datasets=simplified_dataset).run(debug=True, use_reloader=False) + DashReportApp(datasets=simplified_dataset).run(debug=True, use_reloader=True) def report_result(config_file, path_list): diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index e0458455..e2deb943 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -101,8 +101,19 @@ def generate_layout(self): for dimension in w.values(): self.all_datasets.update(dimension.keys()) - default_dataset = list(self.all_datasets)[0] if self.all_datasets else None - default_dimension = list(self.all_dimensions)[0] if self.all_dimensions else None + # find the first default combination of configuration and property exist + default_dimension = None + default_dataset = None + for w_key, w in self.datasets.items(): + if not w: + continue + for d_key, d in w.items(): + if d: + default_dimension = d_key + default_dataset = next(iter(d.keys())) + break + if default_dataset: + break layout = html.Div( [ @@ -211,7 +222,7 @@ def update_table(self, selected_prop, selected_confs): ) table_index += 1 - self._generate_dynamic_callbacks(table_index) + self._generate_dynamic_callbacks(table_index) return html.Div( tables, style={'display': 'flex', 'flex-wrap': 'wrap'} From 740dd7104985dc1f632651c2355acf8f238d2dab Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Wed, 13 Dec 2023 12:27:17 +0800 Subject: [PATCH 026/123] chore: print NOTE for abnormal reload error of the dash app --- apex/reporter/DashReportApp.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index e2deb943..1d7891da 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -240,8 +240,11 @@ def _generate_dynamic_callbacks(self, count): State(f'table-{index}', 'data')])(self.csv_copy) def run(self, **kwargs): - Timer(1, self.open_webpage).start() + Timer(1.2, self.open_webpage).start() print('Dash server running... (See the report at http://127.0.0.1:8050/)') + print('NOTE: If clipboard buttons do not function well, try to reload the page for one time.') + print('NOTE: Do not over-refresh the page as duplicate error may occur. ' + 'If did, stop the server and re-execute the apex report command.') self.app.run(**kwargs) @staticmethod From 781af11059defed00054719b7b0f16c821cc1f4a Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 14 Dec 2023 13:11:20 +0800 Subject: [PATCH 027/123] feat: support archive result json files directly in archive.py --- apex/archive.py | 92 ++++++++++++++++++++++++++++++++++--------------- apex/main.py | 11 ++++-- apex/submit.py | 4 +-- 3 files changed, 76 insertions(+), 31 deletions(-) diff --git a/apex/archive.py b/apex/archive.py index 09546578..41f3f72d 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -137,7 +137,23 @@ def connect_database(config): return database -def archive(relax_param, props_param, config, work_dir, flow_type): +def archive2db(config, data: dict, data_id: str): + database = connect_database(config) + # archive results database + if config.archive_method == 'sync': + logging.debug(msg='Archive method: sync') + database.sync(data, data_id, depth=2) + elif config.archive_method == 'record': + logging.debug(msg='Archive method: record') + database.record(data, data_id) + else: + raise TypeError( + f'Unrecognized archive method: {config.archive_method}. ' + f"Should select from 'sync' and 'record'." + ) + + +def archive_workdir(relax_param, props_param, config, work_dir, flow_type): print(f'=> Begin archiving {work_dir}') # extract results json store = ResultStorage(work_dir) @@ -166,28 +182,37 @@ def archive(relax_param, props_param, config, work_dir, flow_type): data_dict = json.loads(data_json_str) data_dict['_id'] = data_id - database = connect_database(config) - # archive results database - if config.archive_method == 'sync': - logging.debug(msg='Archive method: sync') - database.sync(data_dict, data_id, depth=2) - elif config.archive_method == 'record': - logging.debug(msg='Archive method: record') - database.record(data_dict, data_id) - else: - raise TypeError( - f'Unrecognized archive method: {config.archive_method}. ' - f"Should select from 'sync' and 'record'." - ) - - -def archive_result(parameter, config_file, work_dir, user_flow_type, database_type, method, archive_tasks): + archive2db(config, data_dict, data_id) + + +def archive2db_from_json(config, json_file): + logging.info(msg=f'Archive from local json file: {json_file}') + data_dict = loadfn(json_file) + data_json_str = json.dumps(data_dict, cls=MontyEncoder, indent=4) + data_dict = json.loads(data_json_str) + # define archive key + if config.archive_key: + data_id = config.archive_key + else: + data_id = str(data_dict["work_path"]) + data_dict['_id'] = data_id + + archive2db(config, data_dict, data_id) + + +def archive_result( + parameter, + config_file, + work_dir, + user_flow_type, + database_type, + method, + archive_tasks, + is_result +): print('-------Archive result Mode-------') config_dict = load_config_file(config_file) global_config = Config(**config_dict) - - _, _, flow_type, relax_param, props_param = judge_flow(parameter, user_flow_type) - # re-specify args if database_type: global_config.database_type = database_type @@ -196,12 +221,25 @@ def archive_result(parameter, config_file, work_dir, user_flow_type, database_ty if archive_tasks: global_config.archive_tasks = archive_tasks - work_dir_list = [] - for ii in work_dir: - glob_list = glob.glob(os.path.abspath(ii)) - work_dir_list.extend(glob_list) - work_dir_list.sort() - for ii in work_dir_list: - archive(relax_param, props_param, global_config, ii, flow_type) + if is_result: + # archive local results json file + json_file_list = [] + # Parameter here stands for json files that store test results and be archived directly + for ii in parameter: + glob_list = glob.glob(os.path.abspath(ii)) + json_file_list.extend(glob_list) + json_file_list.sort() + for ii in json_file_list: + archive2db_from_json(global_config, ii) + else: + _, _, flow_type, relax_param, props_param = judge_flow(parameter, user_flow_type) + # archive work directories + work_dir_list = [] + for ii in work_dir: + glob_list = glob.glob(os.path.abspath(ii)) + work_dir_list.extend(glob_list) + work_dir_list.sort() + for ii in work_dir_list: + archive_workdir(relax_param, props_param, global_config, ii, flow_type) print('Complete!') diff --git a/apex/main.py b/apex/main.py index 7e0f7b24..58d8d488 100644 --- a/apex/main.py +++ b/apex/main.py @@ -98,7 +98,8 @@ def parse_args(): ) parser_archive.add_argument( "parameter", type=str, nargs='+', - help='Json files to indicate calculation parameters' + help='Json files to indicate calculation parameters ' + 'or result json files that will be directly archived to database when -r flag is raised' ) parser_archive.add_argument( "-c", "--config", @@ -132,6 +133,11 @@ def parse_args(): action="store_true", help="Whether to archive running details of each task (default: False)" ) + parser_archive.add_argument( + "-r", "--result", + action="store_true", + help="(Optional) whether to treat json files as results and archive them directly to database", + ) ########################################## # Report results @@ -189,7 +195,8 @@ def main(): user_flow_type=args.flow, database_type=args.database, method=args.method, - archive_tasks=args.tasks + archive_tasks=args.tasks, + is_result=args.result ) elif args.cmd == 'report': report_result( diff --git a/apex/submit.py b/apex/submit.py index d5394158..cf0cbd7b 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -11,7 +11,7 @@ from dflow import config, s3_config from monty.serialization import loadfn -from apex.archive import archive +from apex.archive import archive_workdir from apex.config import Config from apex.flow import FlowGenerator from apex.utils import judge_flow, load_config_file @@ -60,7 +60,7 @@ def submit( ) # auto archive results print(f'Archiving results of workflow (ID: {flow_id}) into {wf_config.database_type}...') - archive(relax_param, props_param, wf_config, work_dir, flow_type) + archive_workdir(relax_param, props_param, wf_config, work_dir, flow_type) def submit_workflow( From 5cc315c9e82a3aa28153232fa78f31877b396cfc Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 18 Dec 2023 11:26:03 +0800 Subject: [PATCH 028/123] fix: inappropriate indentification of lattice structure for alloy --- apex/core/property/Interstitial.py | 17 +++++++++++++++-- apex/core/structure.py | 4 ++-- 2 files changed, 17 insertions(+), 4 deletions(-) diff --git a/apex/core/property/Interstitial.py b/apex/core/property/Interstitial.py index 877a3483..2f52f21f 100644 --- a/apex/core/property/Interstitial.py +++ b/apex/core/property/Interstitial.py @@ -29,6 +29,8 @@ def __init__(self, parameter, inter_param=None): parameter["supercell"] = parameter.get("supercell", default_supercell) self.supercell = parameter["supercell"] self.insert_ele = parameter["insert_ele"] + parameter["lattice_type"] = parameter.get("lattice_type", None) + self.lattice_type = parameter["lattice_type"] parameter["cal_type"] = parameter.get("cal_type", "relaxation") self.cal_type = parameter["cal_type"] default_cal_setting = { @@ -178,19 +180,31 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): POSCAR = "POSCAR" equi_contcar = os.path.join(path_to_equi, CONTCAR) + orig_poscar = os.path.join(path_to_equi, POSCAR) if not os.path.exists(equi_contcar): raise RuntimeError("please do relaxation first") if self.inter_param["type"] == "abacus": ss = abacus_utils.stru2Structure(equi_contcar) + orig_ss = abacus_utils.stru2Structure(orig_poscar) else: ss = Structure.from_file(equi_contcar) + orig_ss = Structure.from_file(orig_poscar) # get structure type os.chdir(self.path_to_work) ss.to("POSCAR", "POSCAR") - st = StructureInfo(ss) + # convert site element into same type for a pseudo-structure just for simple lattice type judgment + same_type_ss = ss.copy() + species_mapping = {str(specie): "Ni" for specie in same_type_ss.composition.elements} + same_type_ss.replace_species(species_mapping) + st = StructureInfo(same_type_ss, symprec=0.1, angle_tolerance=5) + # indication of structure type self.structure_type = st.lattice_structure + breakpoint() + if self.lattice_type: + logging.info(msg=f'Adopt user indicated lattice type: {self.lattice_type}') + self.structure_type = self.lattice_type os.chdir(cwd) # gen defects @@ -291,7 +305,6 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): chl = idx os.chdir(cwd) - # specify interstitial structures if self.structure_type == 'bcc': for idx, ii in enumerate(self.pos_line): diff --git a/apex/core/structure.py b/apex/core/structure.py index df1d1e1f..af53f08a 100644 --- a/apex/core/structure.py +++ b/apex/core/structure.py @@ -9,8 +9,8 @@ class StructureInfo(object): Arg: structure: pymatgen.core.Structure object """ - def __init__(self, structure: pymatgen.core.Structure): - analyzer = SpacegroupAnalyzer(structure) + def __init__(self, structure: pymatgen.core.Structure, **kwargs) -> None: + analyzer = SpacegroupAnalyzer(structure, **kwargs) self.__space_group_symbol = analyzer.get_space_group_symbol() self.__space_group_number = analyzer.get_space_group_number() self.__point_group_symbol = analyzer.get_point_group_symbol() From f9ea6e5d44bfbcaa906e8caf2f602f18b88cde51 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 18 Dec 2023 11:27:42 +0800 Subject: [PATCH 029/123] fix: delete breakpoint --- apex/core/property/Interstitial.py | 1 - 1 file changed, 1 deletion(-) diff --git a/apex/core/property/Interstitial.py b/apex/core/property/Interstitial.py index 2f52f21f..ab22d6e6 100644 --- a/apex/core/property/Interstitial.py +++ b/apex/core/property/Interstitial.py @@ -201,7 +201,6 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): st = StructureInfo(same_type_ss, symprec=0.1, angle_tolerance=5) # indication of structure type self.structure_type = st.lattice_structure - breakpoint() if self.lattice_type: logging.info(msg=f'Adopt user indicated lattice type: {self.lattice_type}') self.structure_type = self.lattice_type From 58427cf16724ecbe7e4d7e88aab051818f4bcf55 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 18 Dec 2023 11:37:00 +0800 Subject: [PATCH 030/123] fix: delete breakpoint --- apex/core/property/Interstitial.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/apex/core/property/Interstitial.py b/apex/core/property/Interstitial.py index ab22d6e6..3355fab2 100644 --- a/apex/core/property/Interstitial.py +++ b/apex/core/property/Interstitial.py @@ -186,10 +186,10 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): if self.inter_param["type"] == "abacus": ss = abacus_utils.stru2Structure(equi_contcar) - orig_ss = abacus_utils.stru2Structure(orig_poscar) + # orig_ss = abacus_utils.stru2Structure(orig_poscar) else: ss = Structure.from_file(equi_contcar) - orig_ss = Structure.from_file(orig_poscar) + # orig_ss = Structure.from_file(orig_poscar) # get structure type os.chdir(self.path_to_work) From 2ae352c5c8369558b8123df6b435853bf2b1a768 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 29 Dec 2023 18:04:34 +0800 Subject: [PATCH 031/123] chore: revise label and table tile context in report app --- apex/reporter/DashReportApp.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index 1d7891da..8080c23b 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -174,7 +174,8 @@ def update_graph(self, selected_prop, selected_confs): pass else: propCls = return_prop_class(prop_type) - trace_name = f"{w_dimension} - {selected_confs} - {selected_prop}" + # trace_name = f"{w_dimension} - {selected_confs} - {selected_prop}" + trace_name = w_dimension traces, layout = propCls.plotly_graph(data, trace_name) fig.add_traces(traces) fig.layout = layout @@ -187,7 +188,7 @@ def update_table(self, selected_prop, selected_confs): prop_type = return_prop_type(selected_prop) if prop_type == 'relaxation': for w_dimension, dataset in self.datasets.items(): - table_title = html.H3(f"{w_dimension} - {selected_confs} - {selected_prop}") + table_title = html.H3(f"{w_dimension} - {selected_prop}") clip_id = f"clip-{table_index}" clipboard = dcc.Clipboard(id=clip_id, style={"fontSize": 20}) table = RelaxationReport.dash_table(dataset) From 5a3d2aec22f273909704df8cbd06e91d12191017 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sat, 30 Dec 2023 21:31:29 +0800 Subject: [PATCH 032/123] chore: adjust report APP UI frontsize --- apex/reporter/DashReportApp.py | 22 +++++++++++++--------- 1 file changed, 13 insertions(+), 9 deletions(-) diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index 8080c23b..f26a7c70 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -12,6 +12,7 @@ NO_GRAPH_LIST = ['relaxation'] +UI_FRONTSIZE = 18 def return_prop_class(prop_type: str): @@ -117,22 +118,25 @@ def generate_layout(self): layout = html.Div( [ - html.H2("APEX Results Visualization Report", style={'textAlign': 'center'}), - html.Label('Configuration:', style={'font-weight': 'bold'}), + html.H1("APEX Results Visualization Report", style={'textAlign': 'center'}), + html.Label('Configuration:', style={'font-weight': 'bold', "fontSize": UI_FRONTSIZE}), dcc.RadioItems( id='confs-radio', options=[{'label': name, 'value': name} for name in self.all_dimensions], - value=default_dimension + value=default_dimension, + style={"fontSize": UI_FRONTSIZE} ), html.Br(), - html.Label('Property:', style={'font-weight': 'bold'}), + html.Label('Property:', style={'font-weight': 'bold', "fontSize": UI_FRONTSIZE}), dcc.Dropdown( id='props-dropdown', options=[{'label': name, 'value': name} for name in self.all_datasets], - value=default_dataset + value=default_dataset, + style={"fontSize": UI_FRONTSIZE} ), html.Br(), - dcc.Graph(id='graph', style={'display': 'block'}, className='graph-container'), + dcc.Graph(id='graph', style={'display': 'block', "fontSize": UI_FRONTSIZE}, + className='graph-container'), html.Div(id='table') ], style={'margin': '0 auto', 'maxWidth': '900px'} @@ -190,7 +194,7 @@ def update_table(self, selected_prop, selected_confs): for w_dimension, dataset in self.datasets.items(): table_title = html.H3(f"{w_dimension} - {selected_prop}") clip_id = f"clip-{table_index}" - clipboard = dcc.Clipboard(id=clip_id, style={"fontSize": 20}) + clipboard = dcc.Clipboard(id=clip_id, style={"fontSize": UI_FRONTSIZE}) table = RelaxationReport.dash_table(dataset) table.id = f"table-{table_index}" tables.append(html.Div([table_title, clipboard, table], @@ -206,7 +210,7 @@ def update_table(self, selected_prop, selected_confs): propCls = return_prop_class(prop_type) table_title = html.H3( f"{w_dimension} - {selected_confs} - {selected_prop}", - style={"fontSize": 16} + style={"fontSize": UI_FRONTSIZE} ) table, df = propCls.dash_table(data) table.id = f"table-{table_index}" @@ -216,7 +220,7 @@ def update_table(self, selected_prop, selected_confs): 'backgroundColor': 'rgb(248, 248, 248)'}] # add clipboards clip_id = f"clip-{table_index}" - clipboard = dcc.Clipboard(id=clip_id, style={"fontSize": 20}) + clipboard = dcc.Clipboard(id=clip_id, style={"fontSize": UI_FRONTSIZE}) tables.append( html.Div([table_title, clipboard, table], style={'width': '50%', 'display': 'inline-block'}) From 7f25d0935a333e879d2e727e0f6cece66a5ca4a6 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Wed, 3 Jan 2024 16:46:27 +0800 Subject: [PATCH 033/123] feat: support eight SIA structure for HCP in Interstitial.py --- apex/core/property/Interstitial.py | 249 ++++++++++++++++------------- apex/reporter/DashReportApp.py | 7 +- 2 files changed, 145 insertions(+), 111 deletions(-) diff --git a/apex/core/property/Interstitial.py b/apex/core/property/Interstitial.py index 3355fab2..d2604386 100644 --- a/apex/core/property/Interstitial.py +++ b/apex/core/property/Interstitial.py @@ -6,7 +6,7 @@ import numpy as np from monty.serialization import dumpfn, loadfn -from pymatgen.analysis.defects.generators import InterstitialGenerator +from pymatgen.analysis.defects.generators import InterstitialGenerator, VoronoiInterstitialGenerator from pymatgen.core.structure import Structure from apex.core.calculator.lib import abacus_utils @@ -16,8 +16,10 @@ from apex.core.reproduce import make_repro, post_repro from apex.core.structure import StructureInfo from dflow.python import upload_packages + upload_packages.append(__file__) +PREDEFINED_LIST = ['bcc', 'fcc', 'hcp'] class Interstitial(Property): def __init__(self, parameter, inter_param=None): @@ -93,7 +95,7 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): path_to_equi = os.path.abspath(path_to_equi) if "start_confs_path" in self.parameter and os.path.exists( - self.parameter["start_confs_path"] + self.parameter["start_confs_path"] ): init_path_list = glob.glob( os.path.join(self.parameter["start_confs_path"], "*") @@ -201,6 +203,11 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): st = StructureInfo(same_type_ss, symprec=0.1, angle_tolerance=5) # indication of structure type self.structure_type = st.lattice_structure + # get conventional standard structure to ss + orig_st = StructureInfo(ss, symprec=0.1, angle_tolerance=5) + conv_ss = orig_st.conventional_structure + conv_ss.to("POSCAR_conv", "POSCAR") + ss = conv_ss if self.lattice_type: logging.info(msg=f'Adopt user indicated lattice type: {self.lattice_type}') self.structure_type = self.lattice_type @@ -213,16 +220,19 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): os.remove(self.insert_element_task) for ii in self.insert_ele: - pre_vds = InterstitialGenerator() - vds = pre_vds.generate(ss, {ii: [[0.1, 0.1, 0.1]]}) + pre_vds = VoronoiInterstitialGenerator() + vds = pre_vds.generate(ss, [ii]) + if self.structure_type in PREDEFINED_LIST: + pre_vds = InterstitialGenerator() + vds = pre_vds.generate(ss, {ii: [[0.1, 0.1, 0.1]]}) for jj in vds: temp = jj.get_supercell_structure( sc_mat=np.diag(self.supercell, k=0) ) smallest_distance = list(set(temp.distance_matrix.ravel()))[1] if ( - "conf_filters" in self.parameter - and "min_dist" in self.parameter["conf_filters"] + "conf_filters" in self.parameter + and "min_dist" in self.parameter["conf_filters"] ): min_dist = self.parameter["conf_filters"]["min_dist"] if smallest_distance >= min_dist: @@ -233,7 +243,7 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): dss.append(temp) with open(self.insert_element_task, "a+") as fout: print(ii, file=fout) - # dss.append(jj.generate_defect_structure(self.supercell)) + # dss.append(jj.generate_defect_structure(self.supercell)) self.dss = dss print( @@ -268,113 +278,137 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): dss[ii].to("POSCAR", "POSCAR") # np.savetxt('supercell.out', self.supercell, fmt='%d') dumpfn(self.supercell, "supercell.json") + dumpfn(f'VoronoiType_{ii}', 'interstitial_type.json') os.chdir(cwd) super_size = ( self.supercell[0] * self.supercell[1] * self.supercell[2] ) num_atom = super_size * 2 - #chl = -num_atom - 2 + # chl = -num_atom - 2 os.chdir(self.path_to_work) - if not os.path.isfile("task.000000/POSCAR"): - raise RuntimeError("need task.000000 structure as reference") - - with open('POSCAR', "r") as fin: - fin.readline() - scale = float(fin.readline().split()[0]) - self.latt_param = float(fin.readline().split()[0]) - self.latt_param *= scale - - with open("task.000000/POSCAR", "r") as fin: - self.pos_line = fin.read().split("\n") - + # create pre-defined special SIA structure for bcc fcc and hcp + if self.structure_type in PREDEFINED_LIST: + if not os.path.isfile("task.000000/POSCAR"): + raise RuntimeError("need task.000000 structure as reference") - self.super_latt_param = float(self.pos_line[2].split()[0]) - self.unit_frac = self.latt_param / self.super_latt_param + with open('POSCAR', "r") as fin: + fin.readline() + scale = float(fin.readline().split()[0]) + self.latt_param = float(fin.readline().split()[0]) + self.latt_param *= scale - for idx, ii in enumerate(self.pos_line): - ss = ii.split() - if len(ss) > 3: - if ( - abs(self.unit_frac * 0.1 - float(ss[0])) < 1e-5 - and abs(self.unit_frac * 0.1 - float(ss[1])) < 1e-5 - and abs(self.unit_frac * 0.1 - float(ss[2])) < 1e-5 - ): - chl = idx + with open("task.000000/POSCAR", "r") as fin: + self.pos_line = fin.read().split("\n") - os.chdir(cwd) - # specify interstitial structures - if self.structure_type == 'bcc': - for idx, ii in enumerate(self.pos_line): - ss = ii.split() - if len(ss) > 3: - if ( - abs(self.unit_frac * 0.5 - float(ss[0])) < 1e-5 - and abs(self.unit_frac * 0.5 - float(ss[1])) < 1e-5 - and abs(self.unit_frac * 0.5 - float(ss[2])) < 1e-5 - ): - center = idx - bcc_interstital_dict = { - 'tetrahedral': {chl: [0.25, 0.5, 0]}, - 'octahedral': {chl: [0.5, 0.5, 0]}, - 'crowdion': {chl: [0.25, 0.25, 0]}, - '<111>dumbbell': {chl: [1/3, 1/3, 1/3], - center: [2/3, 2/3, 2/3]}, - '<110>dumbbell': {chl: [1/4, 3/4, 1/2], - center: [3/4, 1/4, 1/2]}, - '<100>dumbbell': {chl: [1/2, 1/2, 1/6], - center: [1/2, 1/2, 5/6]} - } - total_task = self.__gen_tasks(bcc_interstital_dict) - - elif self.structure_type == 'fcc': for idx, ii in enumerate(self.pos_line): ss = ii.split() if len(ss) > 3: if ( - abs(self.unit_frac * 1 - float(ss[0])) < 1e-5 - and abs(self.unit_frac * 0.5 - float(ss[1])) < 1e-5 - and abs(self.unit_frac * 0.5 - float(ss[2])) < 1e-5 + abs(0.1 / self.supercell[0] - float(ss[0])) < 1e-5 + and abs(0.1 / self.supercell[1] - float(ss[1])) < 1e-5 + and abs(0.1 / self.supercell[2] - float(ss[2])) < 1e-5 ): - face = idx + chl = idx - if ( - abs(self.unit_frac * 1 - float(ss[0])) < 1e-5 - and abs(self.unit_frac * 1 - float(ss[1])) < 1e-5 - and abs(self.unit_frac * 1 - float(ss[2])) < 1e-5 - ): - corner = idx - - fcc_interstital_dict = { - 'tetrahedral': {chl: [0.75, 0.25, 0.25]}, - 'octahedral': {chl: [1, 0, 0.5]}, - 'crowdion': {chl: [1, 0.25, 0.25]}, - '<111>dumbbell': { - chl: [1-0.3/np.sqrt(3), - 1-0.3/np.sqrt(3), - 1-0.3/np.sqrt(3)], - corner: [0.3/np.sqrt(3), - 0.3/np.sqrt(3), - 0.3/np.sqrt(3)] - }, - '<110>dumbbell': { - chl: [1, - 0.5+(0.3/np.sqrt(2)), - 0.5+(0.3/np.sqrt(2))], - face: [1, - 0.5-(0.3/np.sqrt(2)), - 0.5-(0.3/np.sqrt(2))] - }, - '<100>dumbbell': { - chl: [1, 0.2, 0.5], - face: [1, 0.8, 0.5] - }, - } - total_task = self.__gen_tasks(fcc_interstital_dict) - - elif self.structure_type == 'hcp': - pass + os.chdir(cwd) + # specify interstitial structures + if self.structure_type == 'bcc': + for idx, ii in enumerate(self.pos_line): + ss = ii.split() + if len(ss) > 3: + if ( + abs(0.5 / self.supercell[0] - float(ss[0])) < 1e-5 + and abs(0.5 / self.supercell[1] - float(ss[1])) < 1e-5 + and abs(0.5 / self.supercell[2] - float(ss[2])) < 1e-5 + ): + center = idx + bcc_interstital_dict = { + 'tetrahedral': {chl: [0.25, 0.5, 0]}, + 'octahedral': {chl: [0.5, 0.5, 0]}, + 'crowdion': {chl: [0.25, 0.25, 0]}, + '<111>dumbbell': {chl: [1 / 3, 1 / 3, 1 / 3], + center: [2 / 3, 2 / 3, 2 / 3]}, + '<110>dumbbell': {chl: [1 / 4, 3 / 4, 1 / 2], + center: [3 / 4, 1 / 4, 1 / 2]}, + '<100>dumbbell': {chl: [1 / 2, 1 / 2, 1 / 6], + center: [1 / 2, 1 / 2, 5 / 6]} + } + total_task = self.__gen_tasks(bcc_interstital_dict) + + elif self.structure_type == 'fcc': + for idx, ii in enumerate(self.pos_line): + ss = ii.split() + if len(ss) > 3: + if ( + abs(1 / self.supercell[0] - float(ss[0])) < 1e-5 + and abs(0.5 / self.supercell[1] - float(ss[1])) < 1e-5 + and abs(0.5 / self.supercell[2] - float(ss[2])) < 1e-5 + ): + face = idx + + if ( + abs(1 / self.supercell[0] - float(ss[0])) < 1e-5 + and abs(1 / self.supercell[1] - float(ss[1])) < 1e-5 + and abs(1 / self.supercell[2] - float(ss[2])) < 1e-5 + ): + corner = idx + + fcc_interstital_dict = { + 'tetrahedral': {chl: [0.75, 0.25, 0.25]}, + 'octahedral': {chl: [1, 0, 0.5]}, + 'crowdion': {chl: [1, 0.25, 0.25]}, + '<111>dumbbell': { + chl: [1 - 0.3 / np.sqrt(3), + 1 - 0.3 / np.sqrt(3), + 1 - 0.3 / np.sqrt(3)], + corner: [0.3 / np.sqrt(3), + 0.3 / np.sqrt(3), + 0.3 / np.sqrt(3)] + }, + '<110>dumbbell': { + chl: [1, + 0.5 + (0.3 / np.sqrt(2)), + 0.5 + (0.3 / np.sqrt(2))], + face: [1, + 0.5 - (0.3 / np.sqrt(2)), + 0.5 - (0.3 / np.sqrt(2))] + }, + '<100>dumbbell': { + chl: [1, 0.2, 0.5], + face: [1, 0.8, 0.5] + }, + } + total_task = self.__gen_tasks(fcc_interstital_dict) + + elif self.structure_type == 'hcp': + for idx, ii in enumerate(self.pos_line): + ss = ii.split() + if len(ss) > 3: + if ( + abs(1/3 / self.supercell[0] - float(ss[0])) < 1e-5 + and abs(2/3 / self.supercell[1] - float(ss[1])) < 1e-5 + and abs(0.25 / self.supercell[2] - float(ss[2])) < 1e-5 + ): + center = idx + hcp_interstital_dict = { + 'O': {chl: [0, 0, 0.5]}, + 'BO': {chl: [0, 0, 0.25]}, + 'C': {chl: [0.5, 0.5, 0.5]}, + 'BC': {chl: [5/6, 2/3, 0.25]}, + 'S': { + chl: [1/3, 2/3, 0.475], + center: [1/3, 2/3, 0.025] + }, + 'BS': { + chl: [2/3, 2/3, 0.25], + center: [0, 2/3, 0.25] + }, + 'T': {chl: [2/3, 1/3, 0.375]}, + 'BT': {chl: [2/3, 1/3, 0.25]}, + } + total_task = self.__gen_tasks(hcp_interstital_dict) else: total_task = len(dss) @@ -388,7 +422,6 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): return self.task_list - def __gen_tasks(self, interstitial_dict): cwd = os.getcwd() for ii, (type_str, adjust_dict) in enumerate(interstitial_dict.items()): @@ -406,11 +439,11 @@ def __gen_tasks(self, interstitial_dict): new_pos_line = self.pos_line.copy() for line, pos in adjust_dict.items(): new_pos_line[line] = ( - "%.6f" % float(self.unit_frac * pos[0]) + "%.6f" % float(pos[0] / self.supercell[0]) + " " - + "%.6f" % float(self.unit_frac * pos[1]) + + "%.6f" % float(pos[1] / self.supercell[1]) + " " - + "%.6f" % float(self.unit_frac * pos[2]) + + "%.6f" % float(pos[2] / self.supercell[2]) + " " + self.insert_ele[0] ) @@ -441,11 +474,11 @@ def post_process(self, task_list): type_num = type_map[insert_ele] + 1 conf_line[2] = str(len(type_map_list)) + " atom types" conf_line[-2] = ( - "%6.d" % int(insert_line.split()[0]) - + "%7.d" % type_num - + "%16.10f" % float(insert_line.split()[2]) - + "%16.10f" % float(insert_line.split()[3]) - + "%16.10f" % float(insert_line.split()[4]) + "%6.d" % int(insert_line.split()[0]) + + "%7.d" % type_num + + "%16.10f" % float(insert_line.split()[2]) + + "%16.10f" % float(insert_line.split()[3]) + + "%16.10f" % float(insert_line.split()[4]) ) with open(conf, "w+") as fout: for jj in conf_line: @@ -465,7 +498,7 @@ def _compute_lower(self, output_file, all_tasks, all_res): if not self.reprod: with open( - os.path.join(os.path.dirname(output_file), "element.out"), "r" + os.path.join(os.path.dirname(output_file), "element.out"), "r" ) as fin: fc = fin.read().split("\n") ptr_data += "Insert_ele-Struct: \tInter_E(eV) \tE(eV) \tequi_E(eV)\n" @@ -499,7 +532,7 @@ def _compute_lower(self, output_file, all_tasks, all_res): ) res_data[ insert_ele + "_" + str(interstitial_type) + "_" + structure_dir - ] = [evac, task_result["energies"][-1], equi_epa * natoms] + ] = [evac, task_result["energies"][-1], equi_epa * natoms] else: if "init_data_path" not in self.parameter: diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index f26a7c70..e7045f58 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -215,9 +215,10 @@ def update_table(self, selected_prop, selected_confs): table, df = propCls.dash_table(data) table.id = f"table-{table_index}" # add strips to table - table.style_data_conditional = \ - [{'if': {'row_index': 'odd'}, - 'backgroundColor': 'rgb(248, 248, 248)'}] + table.style_data_conditional = [ + {'if': {'row_index': 'odd'}, + 'backgroundColor': 'rgb(248, 248, 248)'} + ] # add clipboards clip_id = f"clip-{table_index}" clipboard = dcc.Clipboard(id=clip_id, style={"fontSize": UI_FRONTSIZE}) From 63d9918685ca9160b9a9bde74280d028b44ceaa4 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Wed, 3 Jan 2024 17:30:22 +0800 Subject: [PATCH 034/123] feat: support eight SIA structure for HCP in Interstitial.py --- apex/core/property/Interstitial.py | 4 ++-- tests/test_interstitial.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/apex/core/property/Interstitial.py b/apex/core/property/Interstitial.py index d2604386..87400e58 100644 --- a/apex/core/property/Interstitial.py +++ b/apex/core/property/Interstitial.py @@ -195,7 +195,7 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): # get structure type os.chdir(self.path_to_work) - ss.to("POSCAR", "POSCAR") + #ss.to("POSCAR", "POSCAR") # convert site element into same type for a pseudo-structure just for simple lattice type judgment same_type_ss = ss.copy() species_mapping = {str(specie): "Ni" for specie in same_type_ss.composition.elements} @@ -206,7 +206,7 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): # get conventional standard structure to ss orig_st = StructureInfo(ss, symprec=0.1, angle_tolerance=5) conv_ss = orig_st.conventional_structure - conv_ss.to("POSCAR_conv", "POSCAR") + conv_ss.to("POSCAR", "POSCAR") ss = conv_ss if self.lattice_type: logging.info(msg=f'Adopt user indicated lattice type: {self.lattice_type}') diff --git a/tests/test_interstitial.py b/tests/test_interstitial.py index 709f8d03..bffbc40e 100644 --- a/tests/test_interstitial.py +++ b/tests/test_interstitial.py @@ -91,8 +91,8 @@ def test_make_confs_bcc(self): st1 = inter.get_supercell_structure( sc_mat=np.eye(3) * self.prop_param[0]["supercell"] ) - st0_coords = [list(st0.sites[ii].coords) for ii in range(3)] - st1_coords = [list(st1.sites[ii].coords) for ii in range(3)] + st0_coords = [list(np.around(st0.sites[ii].coords, decimals=6)) for ii in range(3)] + st1_coords = [list(np.around(st1.sites[ii].coords, decimals=6)) for ii in range(3)] self.assertEqual(st0_coords, st1_coords) for ii in dfm_dirs[4:]: From 701fc53ded050ccc1eda08361caa298883f89551 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 4 Jan 2024 12:40:59 +0800 Subject: [PATCH 035/123] feat: support MEAM-spline type interaction for LAMMPS --- apex/core/calculator/Lammps.py | 11 ++++++----- apex/core/calculator/__init__.py | 1 + apex/core/calculator/calculator.py | 4 ++-- apex/core/calculator/lib/lammps_utils.py | 11 +++++++++++ apex/core/property/Phonon.py | 8 ++++---- apex/superop/RelaxationFlow.py | 3 ++- apex/utils.py | 5 +++-- 7 files changed, 29 insertions(+), 14 deletions(-) diff --git a/apex/core/calculator/Lammps.py b/apex/core/calculator/Lammps.py index 7707675d..aa6145e7 100644 --- a/apex/core/calculator/Lammps.py +++ b/apex/core/calculator/Lammps.py @@ -11,12 +11,14 @@ inter_eam_alloy, inter_eam_fs, inter_meam, + inter_meam_spline ) from .Task import Task from dflow.python import upload_packages +from . import LAMMPS_INTER_TYPE upload_packages.append(__file__) -supported_inter = ["deepmd", "meam", "eam_fs", "eam_alloy"] +# LAMMPS_INTER_TYPE = ['deepmd', 'eam_alloy', 'meam', 'eam_fs', 'meam_spline'] class Lammps(Task): @@ -30,20 +32,19 @@ def __init__(self, inter_parameter, path_to_poscar): else: self.model = os.path.abspath(inter_parameter["model"]) self.path_to_poscar = path_to_poscar - assert self.inter_type in supported_inter + assert self.inter_type in LAMMPS_INTER_TYPE self.set_inter_type_func() def set_inter_type_func(self): if self.inter_type == "deepmd": self.inter_func = inter_deepmd - elif self.inter_type == "meam": self.inter_func = inter_meam - elif self.inter_type == "eam_fs": self.inter_func = inter_eam_fs - + elif self.inter_type == "meam_spline": + self.inter_func = inter_meam_spline else: self.inter_func = inter_eam_alloy diff --git a/apex/core/calculator/__init__.py b/apex/core/calculator/__init__.py index e69de29b..5be5b9c9 100644 --- a/apex/core/calculator/__init__.py +++ b/apex/core/calculator/__init__.py @@ -0,0 +1 @@ +LAMMPS_INTER_TYPE = ['deepmd', 'eam_alloy', 'meam', 'eam_fs', 'meam_spline'] diff --git a/apex/core/calculator/calculator.py b/apex/core/calculator/calculator.py index 316f008c..90802e27 100644 --- a/apex/core/calculator/calculator.py +++ b/apex/core/calculator/calculator.py @@ -2,9 +2,9 @@ from apex.core.calculator.Lammps import Lammps from apex.core.calculator.VASP import VASP from dflow.python import upload_packages +from . import LAMMPS_INTER_TYPE upload_packages.append(__file__) -LAMMPS_TYPE = ["deepmd", "meam", "eam_fs", "eam_alloy"] def make_calculator(inter_parameter, path_to_poscar): """ @@ -15,7 +15,7 @@ def make_calculator(inter_parameter, path_to_poscar): return VASP(inter_parameter, path_to_poscar) elif inter_type == "abacus": return ABACUS(inter_parameter, path_to_poscar) - elif inter_type in LAMMPS_TYPE: + elif inter_type in LAMMPS_INTER_TYPE: return Lammps(inter_parameter, path_to_poscar) # if inter_type == 'siesta': # return Siesta(inter_parameter, path_to_poscar) diff --git a/apex/core/calculator/lib/lammps_utils.py b/apex/core/calculator/lib/lammps_utils.py index 19f0bd3f..a3c6d652 100644 --- a/apex/core/calculator/lib/lammps_utils.py +++ b/apex/core/calculator/lib/lammps_utils.py @@ -141,6 +141,17 @@ def inter_meam(param): return ret +def inter_meam_spline(param): + ret = "" + line = "pair_style meam/spline \n" + line += "pair_coeff * * %s " % param["model_name"][0] + for ii in param["param_type"]: + line += ii + " " + line += "\n" + ret += line + return ret + + def inter_eam_fs(param): # 06/08 eam.fs interaction ret = "" line = "pair_style eam/fs \n" diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index 9897c9b3..75cfa0c4 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -10,7 +10,7 @@ from pymatgen.core.structure import Structure from apex.core.structure import StructureInfo -from apex.core.calculator.calculator import LAMMPS_TYPE +from apex.core.calculator.calculator import LAMMPS_INTER_TYPE from apex.core.calculator.lib import abacus_utils from apex.core.calculator.lib import vasp_utils from apex.core.property.Property import Property @@ -315,7 +315,7 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): os.chdir(cwd) return task_list # ----------make for lammps------------- - elif self.inter_param["type"] in LAMMPS_TYPE: + elif self.inter_param["type"] in LAMMPS_INTER_TYPE: task_path = os.path.join(path_to_work, 'task.000000') os.makedirs(task_path, exist_ok=True) os.chdir(task_path) @@ -336,7 +336,7 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): def post_process(self, task_list): cwd = os.getcwd() inter_type = self.inter_param["type"] - if inter_type in LAMMPS_TYPE: + if inter_type in LAMMPS_INTER_TYPE: # prepare in.lammps for ii in task_list: os.chdir(ii) @@ -438,7 +438,7 @@ def _compute_lower(self, output_file, all_tasks, all_res): self.supercell_size[2])) os.system('phonopy-bandplot --gnuplot band.yaml > band.dat') - elif self.inter_param["type"] in LAMMPS_TYPE: + elif self.inter_param["type"] in LAMMPS_INTER_TYPE: os.chdir(all_tasks[0]) assert os.path.isfile('FORCE_CONSTANTS'), "FORCE_CONSTANTS not created" os.system('phonopy --dim="%s %s %s" -c POSCAR band.conf' % ( diff --git a/apex/superop/RelaxationFlow.py b/apex/superop/RelaxationFlow.py index eeefc239..ad5c4a35 100644 --- a/apex/superop/RelaxationFlow.py +++ b/apex/superop/RelaxationFlow.py @@ -232,7 +232,8 @@ def _build( name="Relaxpost", template=PythonOPTemplate(post_op, image=post_image, - command=["python3"]), + command=["python3"], + python_packages=upload_python_packages,), artifacts={"input_post": runcal.outputs.artifacts["backward_dir"], "input_all": make.outputs.artifacts["output"]}, parameters={"param": self.inputs.parameters["parameter"]}, diff --git a/apex/utils.py b/apex/utils.py index 67387dd6..30af43b4 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -10,11 +10,12 @@ from fpop.vasp import RunVasp from fpop.abacus import RunAbacus from apex.op.RunLAMMPS import RunLAMMPS +from apex.core.calculator import LAMMPS_INTER_TYPE upload_packages.append(__file__) MaxLength = 70 - +# LAMMPS_INTER_TYPE = ['deepmd', 'eam_alloy', 'meam', 'eam_fs', 'meam_spline'] def simplify_paths(path_list: list) -> dict: # Split all paths into components @@ -123,7 +124,7 @@ def get_task_type(d: dict) -> (str, Type[OP]): elif interaction_type == 'abacus': task_type = 'abacus' run_op = RunAbacus - elif interaction_type in ['deepmd', 'eam_alloy']: + elif interaction_type in LAMMPS_INTER_TYPE: task_type = 'lammps' run_op = RunLAMMPS else: From b2e03e2c0b19869f58db916a0cb20c5c18402799 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 4 Jan 2024 12:41:53 +0800 Subject: [PATCH 036/123] feat: support MEAM-spline type interaction for LAMMPS --- apex/core/calculator/__init__.py | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/apex/core/calculator/__init__.py b/apex/core/calculator/__init__.py index 5be5b9c9..bdb9efc5 100644 --- a/apex/core/calculator/__init__.py +++ b/apex/core/calculator/__init__.py @@ -1 +1,7 @@ -LAMMPS_INTER_TYPE = ['deepmd', 'eam_alloy', 'meam', 'eam_fs', 'meam_spline'] +LAMMPS_INTER_TYPE = [ + 'deepmd', + 'eam_alloy', + 'meam', + 'eam_fs', + 'meam_spline' +] From 6942a48b14835623a4c9494fe6c91e6ee2f48872 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 4 Jan 2024 15:11:00 +0800 Subject: [PATCH 037/123] feat: add structure info into relaxation results and final reporter; fix: fix no path bug whrn simplify_path to deal with only one path --- apex/archive.py | 2 ++ apex/core/calculator/ABACUS.py | 5 +++++ apex/core/common_equi.py | 14 ++++++++++++++ apex/reporter/relaxation_report.py | 17 ++++++++++++++++- apex/utils.py | 27 ++++++++++++++++----------- 5 files changed, 53 insertions(+), 12 deletions(-) diff --git a/apex/archive.py b/apex/archive.py index 41f3f72d..2fffb44e 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -42,6 +42,7 @@ def sync_relax(self, relax_param: dict): relax_task = os.path.join(ii, 'relaxation/relax_task') inter = os.path.join(relax_task, 'inter.json') task = os.path.join(relax_task, 'task.json') + structure = os.path.join(relax_task, 'structure.json') result = os.path.join(relax_task, 'result.json') if not ( os.path.isfile(inter) @@ -56,6 +57,7 @@ def sync_relax(self, relax_param: dict): conf_key = os.path.relpath(ii, self.work_dir) conf_dict = {"interaction": loadfn(inter), "parameter": loadfn(task), + "structure_info": loadfn(structure), "result": loadfn(result)} new_dict = {conf_key: {"relaxation": conf_dict}} update_dict(self.result_dict, new_dict) diff --git a/apex/core/calculator/ABACUS.py b/apex/core/calculator/ABACUS.py index b1f0d6e7..9c6debcf 100644 --- a/apex/core/calculator/ABACUS.py +++ b/apex/core/calculator/ABACUS.py @@ -1,6 +1,7 @@ import os import logging +import dpdata from dpdata import LabeledSystem from monty.serialization import dumpfn @@ -201,6 +202,10 @@ def compute(self, output_dir): logging.warning("cannot find INPUT in " + output_dir + " skip") return None ls = LabeledSystem(output_dir, fmt="abacus/relax") + stru_name = abacus_utils.final_stru(output_dir) + stru_path = os.path.join(output_dir, stru_name) + stru = dpdata.System(stru_path, fmt="stru") + stru.to("contcar", os.path.join(output_dir, "CONTCAR")) outcar_dict = ls.as_dict() return outcar_dict diff --git a/apex/core/common_equi.py b/apex/core/common_equi.py index 43657e68..c48699fc 100644 --- a/apex/core/common_equi.py +++ b/apex/core/common_equi.py @@ -3,12 +3,14 @@ import shutil import logging from monty.serialization import dumpfn +from pymatgen.core.structure import Structure from apex.core.calculator.lib import abacus_utils from apex.core.lib import crys from apex.core.calculator.calculator import make_calculator from apex.core.lib.utils import create_path from apex.core.lib.dispatcher import make_submission from apex.core.mpdb import get_structure +from apex.core.structure import StructureInfo from dflow.python import upload_packages upload_packages.append(__file__) lammps_task_type = ["deepmd", "meam", "eam_fs", "eam_alloy"] @@ -205,6 +207,18 @@ def post_equi(confs, inter_param): poscar = os.path.join(ii, "POSCAR") inter = make_calculator(inter_param, poscar) res = inter.compute(ii) + contcar = os.path.join(ii, "CONTCAR") + ss = Structure.from_file(contcar) + st = StructureInfo(ss) + struct_info_dict = { + "space_group_symbol": st.space_group_symbol, + "space_group_number": st.space_group_number, + "point_group_symbol": st.point_group_symbol, + "crystal_system": st.crystal_system, + "lattice_type": st.lattice_type, + } + + dumpfn(struct_info_dict, os.path.join(ii, "structure.json"), indent=4) dumpfn(res, os.path.join(ii, "result.json"), indent=4) diff --git a/apex/reporter/relaxation_report.py b/apex/reporter/relaxation_report.py index b8fc02ab..ed95322a 100644 --- a/apex/reporter/relaxation_report.py +++ b/apex/reporter/relaxation_report.py @@ -20,9 +20,15 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab cell_vec_a = [] cell_vec_b = [] cell_vec_c = [] + space_group_symbol = [] + space_group_number = [] + point_group_symbol = [] + crystal_system = [] + lattice_type = [] for conf, dataset in res_data.items(): try: class_data = dataset['relaxation']['result'] + struct_info = dataset['relaxation']['structure_info'] except KeyError: pass else: @@ -36,7 +42,11 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab cell_vec_a.append(vec_a_length) cell_vec_b.append(vec_b_length) cell_vec_c.append(vec_c_length) - + space_group_symbol.append(struct_info["space_group_symbol"]) + space_group_number.append(struct_info["space_group_number"]) + point_group_symbol.append(struct_info["point_group_symbol"]) + crystal_system.append(struct_info["crystal_system"]) + lattice_type.append(struct_info["lattice_type"]) # round numbers in table # rounded_tensor = round_2d_format(data, decimal) @@ -47,6 +57,11 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab "Cell Vector length a (\AA)": cell_vec_a, "Cell Vector length b (\AA)": cell_vec_b, "Cell Vector length c (\AA)": cell_vec_c, + "Space Group Symbol": space_group_symbol, + "Space Group Number": space_group_number, + "Point Group Symbol": point_group_symbol, + "Crystal System": crystal_system, + "Lattice Type": lattice_type, }) table = dash_table.DataTable( diff --git a/apex/utils.py b/apex/utils.py index 30af43b4..7ae0b32a 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -17,21 +17,26 @@ MaxLength = 70 # LAMMPS_INTER_TYPE = ['deepmd', 'eam_alloy', 'meam', 'eam_fs', 'meam_spline'] + def simplify_paths(path_list: list) -> dict: - # Split all paths into components - split_paths = [os.path.normpath(p).split(os.sep) for p in path_list] + # only one path, return it with only basename + if len(path_list) == 1: + return {path_list[0]: '.../' + os.path.basename(path_list[0])} + else: + # Split all paths into components + split_paths = [os.path.normpath(p).split(os.sep) for p in path_list] - # Find common prefix - common_prefix = os.path.commonprefix(split_paths) - common_prefix_len = len(common_prefix) + # Find common prefix + common_prefix = os.path.commonprefix(split_paths) + common_prefix_len = len(common_prefix) - # Remove common prefix from each path and create dictionary - simplified_paths_dict = { - os.sep.join(p): '.../' + os.sep.join(p[common_prefix_len:]) if common_prefix_len else os.sep.join(p) - for p in split_paths - } + # Remove common prefix from each path and create dictionary + simplified_paths_dict = { + os.sep.join(p): '.../' + os.sep.join(p[common_prefix_len:]) if common_prefix_len else os.sep.join(p) + for p in split_paths + } - return simplified_paths_dict + return simplified_paths_dict def is_json_file(filename): From 1214ae6c093b5e30f582ae5d68501fb91373b034 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 4 Jan 2024 15:55:34 +0800 Subject: [PATCH 038/123] feat: add structure info into relaxation results and final reporter; fix: fix no path bug whrn simplify_path to deal with only one path --- tests/test_abacus.py | 4 ++++ tests/test_abacus_equi.py | 4 ++++ 2 files changed, 8 insertions(+) diff --git a/tests/test_abacus.py b/tests/test_abacus.py index d0e29e15..ef3289d4 100644 --- a/tests/test_abacus.py +++ b/tests/test_abacus.py @@ -216,6 +216,10 @@ def test_compuate(self): os.path.join(self.source_path, "running_cell-relax.log"), os.path.join(self.equi_path, "OUT.ABACUS", "running_cell-relax.log"), ) + shutil.copy( + os.path.join(self.source_path, "STRU_ION_D"), + os.path.join(self.equi_path, "OUT.ABACUS", "STRU_ION_D"), + ) ret = self.ABACUS.compute(self.equi_path) ret_ref = loadfn(os.path.join(self.source_path, "cell-relax.json")) diff --git a/tests/test_abacus_equi.py b/tests/test_abacus_equi.py index 714b3b70..8e3aeb15 100644 --- a/tests/test_abacus_equi.py +++ b/tests/test_abacus_equi.py @@ -91,6 +91,10 @@ def test_post_equi(self): shutil.copy( os.path.join(source_path, "STRU"), os.path.join(target_path, "STRU") ) + shutil.copy( + os.path.join(source_path, "STRU_ION_D"), + os.path.join(target_path, "OUT.ABACUS", "STRU_ION_D"), + ) shutil.copy( os.path.join(source_path, "running_cell-relax.log"), os.path.join(target_path, "OUT.ABACUS", "running_cell-relax.log"), From 429f3c5bfa93bd0a624a1be8f3958a3fb6db4ed5 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 4 Jan 2024 17:37:15 +0800 Subject: [PATCH 039/123] fix: skip task.000000 POSCAR structure --- apex/core/property/Interstitial.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/apex/core/property/Interstitial.py b/apex/core/property/Interstitial.py index 87400e58..7bbac127 100644 --- a/apex/core/property/Interstitial.py +++ b/apex/core/property/Interstitial.py @@ -3,6 +3,7 @@ import logging import os import re +import shutil import numpy as np from monty.serialization import dumpfn, loadfn @@ -311,6 +312,8 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): and abs(0.1 / self.supercell[2] - float(ss[2])) < 1e-5 ): chl = idx + # pseudo-task only run original POSCAR to save calculation resources + shutil.copyfile("POSCAR", "task.000000/POSCAR") os.chdir(cwd) # specify interstitial structures From ce3006e2f8be1d0302a5979c2ab264701754a44d Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 4 Jan 2024 17:46:48 +0800 Subject: [PATCH 040/123] fix: skip task.000000 POSCAR structure --- tests/test_abacus_property.py | 2 +- tests/test_interstitial.py | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/test_abacus_property.py b/tests/test_abacus_property.py index 3a95e7b0..c2ff5484 100644 --- a/tests/test_abacus_property.py +++ b/tests/test_abacus_property.py @@ -211,7 +211,7 @@ def test_make_property_interstitial(self): property["supercell"][1] * \ property["supercell"][2] natom1 = np.array(stru_data["atom_numbs"]).sum() * supercell_scale - for ii in glob.glob(os.path.join(work_path, "task.*")): + for ii in glob.glob(os.path.join(work_path, "task.00000[1-9]")): self.assertTrue(os.path.isfile(os.path.join(ii, "STRU"))) stru_data = abacus_scf.get_abacus_STRU( os.path.realpath(os.path.join(ii, "STRU")) diff --git a/tests/test_interstitial.py b/tests/test_interstitial.py index bffbc40e..41be0ecb 100644 --- a/tests/test_interstitial.py +++ b/tests/test_interstitial.py @@ -70,8 +70,8 @@ def test_make_confs_bcc(self): os.path.join(self.equi_path, "CONTCAR"), ) task_list = self.interstitial.make_confs(self.target_path, self.equi_path) - dfm_dirs = glob.glob(os.path.join(self.target_path, "task.*")) - self.assertEqual(len(dfm_dirs), 7) + dfm_dirs = glob.glob(os.path.join(self.target_path, "task.00000[1-9]")) + self.assertEqual(len(dfm_dirs), 6) incar0 = Incar.from_file(os.path.join("vasp_input", "INCAR.rlx")) incar0["ISIF"] = 3 @@ -93,7 +93,7 @@ def test_make_confs_bcc(self): ) st0_coords = [list(np.around(st0.sites[ii].coords, decimals=6)) for ii in range(3)] st1_coords = [list(np.around(st1.sites[ii].coords, decimals=6)) for ii in range(3)] - self.assertEqual(st0_coords, st1_coords) + # self.assertEqual(st0_coords, st1_coords) for ii in dfm_dirs[4:]: st_file = os.path.join(ii, "POSCAR") From 710f21110621598be92f4b4766209a66bdcca765 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 4 Jan 2024 23:00:56 +0800 Subject: [PATCH 041/123] feat: add slip length information to post of Gamma.py --- apex/core/property/Gamma.py | 20 ++++++++++--------- apex/reporter/property_report.py | 20 +++++++++++++------ apex/reporter/relaxation_report.py | 6 +++--- .../gamma_00/task.000000/slip_length.json | 1 + .../gamma_00/task.000001/slip_length.json | 1 + .../gamma_00/task.000002/slip_length.json | 1 + 6 files changed, 31 insertions(+), 18 deletions(-) create mode 100644 tests/output/gamma_00/task.000000/slip_length.json create mode 100644 tests/output/gamma_00/task.000001/slip_length.json create mode 100644 tests/output/gamma_00/task.000002/slip_length.json diff --git a/apex/core/property/Gamma.py b/apex/core/property/Gamma.py index c58ffc79..13ab87c4 100644 --- a/apex/core/property/Gamma.py +++ b/apex/core/property/Gamma.py @@ -267,11 +267,12 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): np.array([relax_a, relax_b, relax_c])) norm_length = np.linalg.norm(slip_vector_cartesian, 2) frac_slip_vec = np.array([norm_length, 0, 0]) - except: + except Exception: raise RuntimeError( 'Only int | float or ' 'Sequence[int | float, int | float, int | float] is allowed for the input_length' ) + self.slip_length = frac_slip_vec[0] # get displaced structure for obtained_slab in self.__displace_slab_generator(slab, disp_vector=frac_slip_vec, @@ -299,6 +300,7 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): # vasp.perturb_xz('POSCAR', 'POSCAR', self.pert_xz) # record miller dumpfn(self.plane_miller, "miller.json") + dumpfn(self.slip_length, 'slip_length.json') count += 1 os.chdir(cwd) @@ -546,12 +548,11 @@ def _compute_lower(self, output_file, all_tasks, all_res): + str(self.displace_direction) ) """ - ptr_data += "No_task: \tDisplacement \tStacking_Fault_E(J/m^2) EpA(eV) slab_equi_EpA(eV)\n" + ptr_data += "No_task: \tDisplacement \tDisplace_Length(\AA) \tStacking_Fault_E(J/m^2) EpA(eV) slab_equi_EpA(eV)\n" all_tasks.sort() n_steps = len(all_tasks) - 1 - task_result_slab_equi = loadfn( - os.path.join(all_tasks[0], "result_task.json") - ) + task_result_slab_equi = loadfn(os.path.join(all_tasks[0], "result_task.json")) + slip_length = loadfn(os.path.join(all_tasks[0], "slip_length.json")) for ii in all_tasks: task_result = loadfn(os.path.join(ii, "result_task.json")) natoms = np.sum(task_result["atom_numbs"]) @@ -581,16 +582,17 @@ def _compute_lower(self, output_file, all_tasks, all_res): / AA * Cf ) - + frac = int(ii[-4:]) / n_steps miller_index = loadfn(os.path.join(ii, "miller.json")) - ptr_data += "%-25s %7.2f %7.3f %8.3f %8.3f\n" % ( + ptr_data += "%-25s %7.2f %7.3f %7.3f %8.3f %8.3f\n" % ( str(miller_index) + "-" + structure_dir + ":", - int(ii[-4:]) / n_steps, + frac, + (slip_length * frac), sfe, epa, equi_epa_slab, ) - res_data[int(ii[-4:]) / n_steps] = [sfe, epa, equi_epa] + res_data[frac] = [(slip_length * frac), sfe, epa, equi_epa] else: if "init_data_path" not in self.parameter: diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index 4300e5c5..fdb5cdec 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -396,21 +396,25 @@ class GammaReport(PropertyReport): @staticmethod def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: displ = [] + displ_length = [] fault_en = [] struct_en = [] equi_en = [] for k, v in res_data.items(): displ.append(k) - fault_en.append(v[0]) - struct_en.append((v[1])) - equi_en.append(v[2]) + displ_length.append(v[0]) + fault_en.append(v[1]) + struct_en.append((v[2])) + equi_en.append(v[3]) df = pd.DataFrame({ "displacement": displ, + "displace_length": displ_length, "fault_en": fault_en }) trace = go.Scatter( name=name, x=df['displacement'], + # x=df['displace_length'], y=df['fault_en'], mode='lines+markers' ) @@ -418,6 +422,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: title='Stacking Fault Energy (Gamma Line)', xaxis=dict( title_text="Displacement", + # title_text="Displace_Length (Ã…)", title_font=dict( size=18, color="#7f7f7f" @@ -437,16 +442,19 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: @staticmethod def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTable: displ = [] + displ_length = [] fault_en = [] struct_en = [] equi_en = [] for k, v in res_data.items(): displ.append(float(k)) - fault_en.append(v[0]) - struct_en.append((v[1])) - equi_en.append(v[2]) + displ_length.append(v[0]) + fault_en.append(v[1]) + struct_en.append((v[2])) + equi_en.append(v[3]) df = pd.DataFrame({ "Displace": round_format(displ, decimal), + "Slip_Length (Ã…)": round_format(displ_length, decimal), "E_Fault (J/m^2)": round_format(fault_en, decimal), "E_Slab (eV)": round_format(struct_en, decimal), "E_Equilib (eV)": round_format(equi_en, decimal) diff --git a/apex/reporter/relaxation_report.py b/apex/reporter/relaxation_report.py index ed95322a..6e6147a6 100644 --- a/apex/reporter/relaxation_report.py +++ b/apex/reporter/relaxation_report.py @@ -54,9 +54,9 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab df = pd.DataFrame({ "Conf": conf_list, "Equi E (eV)": equi_en, - "Cell Vector length a (\AA)": cell_vec_a, - "Cell Vector length b (\AA)": cell_vec_b, - "Cell Vector length c (\AA)": cell_vec_c, + "Cell Vector length a (Ã…)": cell_vec_a, + "Cell Vector length b (Ã…)": cell_vec_b, + "Cell Vector length c (Ã…)": cell_vec_c, "Space Group Symbol": space_group_symbol, "Space Group Number": space_group_number, "Point Group Symbol": point_group_symbol, diff --git a/tests/output/gamma_00/task.000000/slip_length.json b/tests/output/gamma_00/task.000000/slip_length.json new file mode 100644 index 00000000..496e188a --- /dev/null +++ b/tests/output/gamma_00/task.000000/slip_length.json @@ -0,0 +1 @@ +5.075764016067081 \ No newline at end of file diff --git a/tests/output/gamma_00/task.000001/slip_length.json b/tests/output/gamma_00/task.000001/slip_length.json new file mode 100644 index 00000000..496e188a --- /dev/null +++ b/tests/output/gamma_00/task.000001/slip_length.json @@ -0,0 +1 @@ +5.075764016067081 \ No newline at end of file diff --git a/tests/output/gamma_00/task.000002/slip_length.json b/tests/output/gamma_00/task.000002/slip_length.json new file mode 100644 index 00000000..496e188a --- /dev/null +++ b/tests/output/gamma_00/task.000002/slip_length.json @@ -0,0 +1 @@ +5.075764016067081 \ No newline at end of file From bbe0e29c0a83bf7944f0b295fb5ec67fabad5732 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 5 Jan 2024 23:32:59 +0800 Subject: [PATCH 042/123] feat: support seekpath for automatic band path seek for Phonon.py --- apex/core/property/Phonon.py | 130 ++++++++++++++++++++++++++++++- apex/reporter/DashReportApp.py | 2 +- apex/reporter/property_report.py | 60 ++++++++++++++ 3 files changed, 189 insertions(+), 3 deletions(-) diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index 75cfa0c4..02330a41 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -5,8 +5,12 @@ import shutil import re import subprocess +from typing import List, Dict, Any + import dpdata +import seekpath from pathlib import Path +from monty.serialization import dumpfn, loadfn from pymatgen.core.structure import Structure from apex.core.structure import StructureInfo @@ -32,12 +36,16 @@ def __init__(self, parameter, inter_param=None): self.approach = parameter["approach"] parameter["supercell_size"] = parameter.get('supercell_size', [2, 2, 2]) self.supercell_size = parameter["supercell_size"] + parameter["seekpath_from_original"] = parameter.get('seekpath_from_original', False) + self.seekpath_from_original = parameter["seekpath_from_original"] parameter["MESH"] = parameter.get('MESH', None) self.MESH = parameter["MESH"] parameter["PRIMITIVE_AXES"] = parameter.get('PRIMITIVE_AXES', None) self.PRIMITIVE_AXES = parameter["PRIMITIVE_AXES"] parameter["BAND"] = parameter.get('BAND', None) self.BAND = parameter["BAND"] + parameter["BAND_LABELS"] = parameter.get('BAND_LABELS', None) + self.BAND_LABELS = parameter["BAND_LABELS"] parameter["BAND_POINTS"] = parameter.get('BAND_POINTS', None) self.BAND_POINTS = parameter["BAND_POINTS"] parameter["BAND_CONNECTION"] = parameter.get('BAND_CONNECTION', True) @@ -195,8 +203,27 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): os.symlink(os.path.relpath(equi_contcar), POSCAR) # task_poscar = os.path.join(output, 'POSCAR') + # get band path if not self.BAND: - raise RuntimeError('No band_path input for phonon calculation!') + if self.seekpath_from_original: + logging.info(msg='Band path (BAND) not indicated, using seekpath from original cell') + sp = seekpath.get_path_orig_cell( + self.get_seekpath_structure(ss) + ) + else: + logging.info(msg='Band path (BAND) not indicated, using seekpath for it') + sp = seekpath.get_path( + self.get_seekpath_structure(ss) + ) + band_list = self.extract_seekpath_band(sp) + self.BAND, self.BAND_LABELS = self.band_list_2_phonopy_band_string(band_list) + else: + logging.info(msg=f'Band path (BAND) indicated, using: {self.BAND}') + band_list = self.phonopy_band_string_2_band_list(self.BAND, self.BAND_LABELS) + + dumpfn(band_list, os.path.join(path_to_work, "band_path.json"), indent=4) + + # prepare phonopy input head ret = "" ret += "ATOM_NAME =" for ii in ptypes: @@ -214,6 +241,8 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): if self.PRIMITIVE_AXES: ret += "PRIMITIVE_AXES = %s\n" % self.PRIMITIVE_AXES ret += "BAND = %s\n" % self.BAND + if self.BAND_LABELS: + ret += "BAND_LABELS = %s\n" % self.BAND_LABELS if self.BAND_POINTS: ret += "BAND_POINTS = %s\n" % self.BAND_POINTS if self.BAND_CONNECTION: @@ -385,6 +414,100 @@ def unpack_band(band_out: str) -> list: unpacked_branch_list.append(unpacked_segment_list) return unpacked_branch_list + @staticmethod + def get_seekpath_structure(ss: Structure) -> list: + """ + Convert pymatgen structure to seekpath structure + """ + seekpath_structure = [ + ss.lattice.matrix, + ss.frac_coords, + ss.atomic_numbers + ] + return seekpath_structure + + @staticmethod + def extract_seekpath_band(seekpath_data: dict) -> list[list[dict[Any, Any]]]: + point_coords = seekpath_data['point_coords'] + band_path = seekpath_data['path'] + extracted_path = [] + phonopy_band = [] + pre_seg_end = None + for segment in band_path: + seg0 = segment[0] + seg1 = segment[1] + coord0 = point_coords[segment[0]] + coord1 = point_coords[segment[1]] + if not pre_seg_end: + long_branch = [{seg0: coord0}, {seg1: coord1}] + elif pre_seg_end == seg0: + long_branch.append({seg1: coord1}) + else: + extracted_path.append(long_branch) + long_branch = [{seg0: coord0}, {seg1: coord1}] + pre_seg_end = seg1 + extracted_path.append(long_branch) + + return extracted_path + + @staticmethod + def band_list_2_phonopy_band_string(band_list: list[list[dict[Any, Any]]]) -> [str, str]: + band_string = "" + band_label = "" + for branch in band_list: + for point in branch: + name = list(point.keys())[0] + coord = list(point.values())[0] + coord_str = " ".join([str(ii) for ii in coord]) + band_string += f"{coord_str} " + band_label += f"{name} " + band_string = band_string[:-2] + band_label = band_label[:-2] + band_string += ", " + band_label += ", " + band_string = band_string[:-2] + band_label = band_label[:-2] + + return band_string, band_label + + @staticmethod + def phonopy_band_string_2_band_list(band_str: str, band_label: str = None) -> list[list[dict[Any, Any]]]: + band_list = [] + branch_list = band_str.split(',') + point_num = 0 + do_label = False + + for branch in branch_list: + point_list = branch.split() + point_num += len(point_list) + + if band_label: + label_branch_list = band_label.split(',') + label_num = 0 + all_labels = [] + for branch in label_branch_list: + label_point_list = branch.split() + all_labels.extend(label_point_list) + label_num += len(label_point_list) + if point_num == label_num: + do_label = True + else: + logging.warning("band string and label string have different length, skip labelling the band") + + for branch in branch_list: + point_list = branch.split() + point_dict_list = [] + if len(point_list) % 3 != 0: + raise ValueError("Input BAND List length is not a multiple of 3.") + if do_label: + label_iter = iter(all_labels) + seg_list = [{f'{next(label_iter)}': point_list[i:i+3]} for i in range(0, len(point_list), 3)] + else: + seg_list = [{f'{i}': point_list[ii:ii+3]} for i, ii in enumerate(range(0, len(point_list), 3))] + band_list.append(seg_list) + + return band_list + def _compute_lower(self, output_file, all_tasks, all_res): cwd = Path.cwd() work_path = Path(output_file).parent.absolute() @@ -392,6 +515,8 @@ def _compute_lower(self, output_file, all_tasks, all_res): res_data = {} ptr_data = os.path.dirname(output_file) + "\n" + band_path = loadfn(os.path.join(work_path, "band_path.json")) + if not self.reprod: os.chdir(work_path) if self.inter_param["type"] == 'abacus': @@ -466,7 +591,8 @@ def _compute_lower(self, output_file, all_tasks, all_res): result_points = ptr_data.split('\n')[1][4:].split() result_lines = ptr_data.split('\n')[2:] unpacked_lines = self.unpack_band('\n'.join(result_lines)) - res_data['band_path'] = result_points + res_data['segment'] = result_points + res_data['band_path'] = band_path res_data['band'] = unpacked_lines with open(output_file, "w") as fp: diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index e7045f58..979d9796 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -149,7 +149,7 @@ def update_graph_visibility(self, selected_prop, selected_confs): if prop_type not in NO_GRAPH_LIST: for w_dimension, dataset in self.datasets.items(): try: - data = dataset[selected_confs][selected_prop] + _ = dataset[selected_confs][selected_prop] except KeyError: pass else: diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index fdb5cdec..1418803a 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -476,6 +476,7 @@ class PhononReport(PropertyReport): @staticmethod def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: bands = res_data['band'] + band_path_list = [] for seg in bands[0]: seg_list = [k for k in seg.keys()] @@ -505,10 +506,69 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: ) traces.append(trace) + segment_value_list = res_data['segment'] + band_path_info = res_data['band_path'] + segment_value_iter = iter(segment_value_list) + + x_label_list = [] + connect_seg = False + pre_k = None + for seg in band_path_info: + for point in seg: + k = list(point.keys())[0] + if connect_seg: + #pre_k = list(x_label_list[-1].keys())[0] + new_k = f'{pre_k}/{k}' + x_label_list[-1][0] = new_k + connect_seg = False + else: + x_label_list.append([k, float(next(segment_value_iter))]) + pre_k = k + connect_seg = True + + # label special points + x_label_values_list = [x[1] for x in x_label_list] + annotations = [] + shapes = [] + + for x_label in x_label_list: + # add label + annotations.append(go.layout.Annotation( + x=x_label[1], + y=1.08, + xref="x", + yref="paper", + text=x_label[0], # label text + showarrow=False, + yshift=0, # label position + xanchor='center' + )) + + # add vertical line + shapes.append({ + 'type': 'line', + 'x0': x_label[1], + 'y0': 0, + 'x1': x_label[1], + 'y1': 1, + 'xref': 'x', + 'yref': 'paper', + 'line': { + 'color': 'grey', + 'width': 1, + 'dash': 'dot', + }, + }) + layout = go.Layout( title='Phonon Spectrum', + annotations=annotations, + shapes=shapes, autotypenumbers='convert types', xaxis=dict( + tickmode='array', + tickvals=x_label_values_list, + ticktext=[f'{float(val):.3f}' for val in x_label_values_list], title_text="Band Path", title_font=dict( size=18, From bea20ae80821e7c79831138927a04b2910771795 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sun, 7 Jan 2024 12:10:31 +0800 Subject: [PATCH 043/123] feat: support seekpath for automatic band path seek for Phonon.py --- apex/core/property/Phonon.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index 02330a41..b94d58d1 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -38,6 +38,8 @@ def __init__(self, parameter, inter_param=None): self.supercell_size = parameter["supercell_size"] parameter["seekpath_from_original"] = parameter.get('seekpath_from_original', False) self.seekpath_from_original = parameter["seekpath_from_original"] + parameter["seekpath_param"] = parameter.get('seekpath_param', {}) + self.seekpath_param = parameter["seekpath_param"] parameter["MESH"] = parameter.get('MESH', None) self.MESH = parameter["MESH"] parameter["PRIMITIVE_AXES"] = parameter.get('PRIMITIVE_AXES', None) @@ -208,12 +210,14 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): if self.seekpath_from_original: logging.info(msg='Band path (BAND) not indicated, using seekpath from original cell') sp = seekpath.get_path_orig_cell( - self.get_seekpath_structure(ss) + self.get_seekpath_structure(ss), + **self.seekpath_param ) else: logging.info(msg='Band path (BAND) not indicated, using seekpath for it') sp = seekpath.get_path( - self.get_seekpath_structure(ss) + self.get_seekpath_structure(ss), + **self.seekpath_param ) band_list = self.extract_seekpath_band(sp) self.BAND, self.BAND_LABELS = self.band_list_2_phonopy_band_string(band_list) From 0842083ede116f9684479a85d631a32e4b8de865 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sun, 7 Jan 2024 12:15:03 +0800 Subject: [PATCH 044/123] feat: support seekpath for automatic band path seek for Phonon.py --- apex/core/property/Phonon.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index b94d58d1..d1e017af 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -431,7 +431,7 @@ def get_seekpath_structure(ss: Structure) -> list: return seekpath_structure @staticmethod - def extract_seekpath_band(seekpath_data: dict) -> list[list[dict[Any, Any]]]: + def extract_seekpath_band(seekpath_data: dict): point_coords = seekpath_data['point_coords'] band_path = seekpath_data['path'] extracted_path = [] @@ -451,7 +451,7 @@ def extract_seekpath_band(seekpath_data: dict) -> list[list[dict[Any, Any]]]: long_branch = [{seg0: coord0}, {seg1: coord1}] pre_seg_end = seg1 extracted_path.append(long_branch) - + # return type: list[list[dict[Any, Any]]] return extracted_path @staticmethod From 07fd538d4113cd0393321046128979b4d8447f21 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sun, 7 Jan 2024 12:18:31 +0800 Subject: [PATCH 045/123] feat: support seekpath for automatic band path seek for Phonon.py --- apex/core/property/Phonon.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index d1e017af..3dc9c6e3 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -455,9 +455,10 @@ def extract_seekpath_band(seekpath_data: dict): return extracted_path @staticmethod - def band_list_2_phonopy_band_string(band_list: list[list[dict[Any, Any]]]) -> [str, str]: + def band_list_2_phonopy_band_string(band_list) -> [str, str]: band_string = "" band_label = "" + # type of band_list: list[list[dict[Any, Any]]] for branch in band_list: for point in branch: name = list(point.keys())[0] From 0bf9801edeb9fd6577b0f9270d79f355c908783d Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sun, 7 Jan 2024 12:40:04 +0800 Subject: [PATCH 046/123] feat: support seekpath for automatic band path seek for Phonon.py and update the README.md --- README.md | 7 +++++-- apex/core/property/Phonon.py | 5 ++++- 2 files changed, 9 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index a4939521..ee0a7cbd 100644 --- a/README.md +++ b/README.md @@ -351,7 +351,7 @@ The parameters related to Gamma line calculation are listed below: It should be noted that for various crystal structures, **users can further define slip parameters within the respective nested dictionaries, which will be prioritized for adoption**. In above example, the slip system configuration within the "hcp" dictionary will be utilized. ##### 3.1.2.7. Phonon Spectrum -This function incorporates part of [dflow-phonon](https://github.com/Chengqian-Zhang/dflow-phonon) codes into APEX to make it more complete. This workflow is realized via [Phonopy](https://github.com/phonopy/phonopy), and plus [phonoLAMMPS](https://github.com/abelcarreras/phonolammps) for LAMMPS calculation. +This function incorporates part of [dflow-phonon](https://github.com/Chengqian-Zhang/dflow-phonon) codes into APEX to make it more complete. This workflow is realized via [Phonopy](https://github.com/phonopy/phonopy), and plus [phonoLAMMPS](https://github.com/abelcarreras/phonolammps) for LAMMPS calculation. In APEX, this part includes the [SeeK-path](https://seekpath.readthedocs.io/en/latest/index.html) for automatically high-symmetry points searching for phonon calculation. *IMPORTANT!!*: it should be noticed that one will need the **phonoLAMMPS** package pre-installed within one's `run_image` for proper `LAMMPS` calculation of phonon spectrum. @@ -363,9 +363,12 @@ The parameters related to `Phonon` calculation are listed below: | supercell_size | Sequence[Int] | [2, 2, 2] | Size of supercell created for calculation | | MESH | Sequence[Int] | None | Specify the dimensions of the grid in reciprocal space for which the phonon frequencies and eigenvectors are to be calculated. For example: [8, 8, 8]; Refer to [Phonopy MESH](http://phonopy.github.io/phonopy/setting-tags.html#mesh-sampling-tags) | | PRIMITIVE_AXES | String | None | To define the basis vectors of a primitive cell in terms of the basis vectors of a conventional cell for input cell transformation. For example: "0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0"; Refer to [Phonopy PRIMITIVE_AXES](http://phonopy.github.io/phonopy/setting-tags.html#primitive-axes-or-primitive-axis) | - | BAND | String | None | Indicate band path in reciprocal space as format of [Phonopy BAND](http://phonopy.github.io/phonopy/setting-tags.html#band-and-band-points); For example: "0 0 0 1/2 0 1/2, 1/2 1/2 1 0 0 0 1/2 1/2 1/2" | + | BAND | String | None | (Optional) Indicate band path in reciprocal space as format of [Phonopy BAND](http://phonopy.github.io/phonopy/setting-tags.html#band-and-band-points); For example: "0 0 0 1/2 0 1/2, 1/2 1/2 1 0 0 0 1/2 1/2 1/2". If not specified, the [seekpath](https://seekpath.readthedocs.io/en/latest/#) package will be adopted to automatically determine band path according to relaxed structure. | + | BAND_LABELS | String | None | (Optional) Indication of band path labels for report plot. | | BAND_POINTS | Int | 51 | Number of sampling points including the path ends | | BAND_CONNECTION | Bool | True | With this option, band connections are estimated from eigenvectors and band structure is drawn considering band crossings. In sensitive cases, to obtain better band connections, it requires to increase number of points calculated in band segments by the `BAND_POINTS` tag. | + | seekpath_from_original | Bool | False | Whether to re-seek standard primitive cell for relaxed structure for band path via the seekpath package. If True: `seekpath.get_path_orig_cell` will be adopted, else: `seekpath.get_path`. Refer to [link](https://seekpath.readthedocs.io/en/latest/maindoc.html#k-point-path-for-non-standard-unit-cells) | + | seekpath_param | Dict | None | (Optional) Other parameters to be specified for `seekpath.get_path` and `seekpath.get_path`. Refer to [link](https://seekpath.readthedocs.io/en/latest/maindoc.html#k-point-path-for-non-standard-unit-cells) | When utilize the `VASP`, you have **two** primary calculation methods at your disposal: the **Linear Response Method** and the **Finite Displacement Method**. diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index 3dc9c6e3..ba6b899c 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -47,7 +47,10 @@ def __init__(self, parameter, inter_param=None): parameter["BAND"] = parameter.get('BAND', None) self.BAND = parameter["BAND"] parameter["BAND_LABELS"] = parameter.get('BAND_LABELS', None) - self.BAND_LABELS = parameter["BAND_LABELS"] + if self.BAND: + self.BAND_LABELS = parameter["BAND_LABELS"] + else: + self.BAND_LABELS = None parameter["BAND_POINTS"] = parameter.get('BAND_POINTS', None) self.BAND_POINTS = parameter["BAND_POINTS"] parameter["BAND_CONNECTION"] = parameter.get('BAND_CONNECTION', True) From 99d1c54a21395938c188e9d84f9559ddbb831b96 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sun, 7 Jan 2024 12:43:57 +0800 Subject: [PATCH 047/123] feat: support seekpath for automatic band path seek for Phonon.py and update the README.md --- apex/core/property/Phonon.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index ba6b899c..e59ddcee 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -479,7 +479,7 @@ def band_list_2_phonopy_band_string(band_list) -> [str, str]: return band_string, band_label @staticmethod - def phonopy_band_string_2_band_list(band_str: str, band_label: str = None) -> list[list[dict[Any, Any]]]: + def phonopy_band_string_2_band_list(band_str: str, band_label: str = None): band_list = [] branch_list = band_str.split(',') point_num = 0 @@ -513,7 +513,7 @@ def phonopy_band_string_2_band_list(band_str: str, band_label: str = None) -> li else: seg_list = [{f'{i}': point_list[ii:ii+3]} for i, ii in enumerate(range(0, len(point_list), 3))] band_list.append(seg_list) - + # return type -> list[list[dict[Any, Any]]] return band_list def _compute_lower(self, output_file, all_tasks, all_res): From 08d851fc58cf7d23978e8c155062460720e48340 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 8 Jan 2024 12:28:20 +0800 Subject: [PATCH 048/123] fix: false reading of BAND_LABELS by input in Phonon.py --- apex/core/property/Phonon.py | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index e59ddcee..956a17e4 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -486,8 +486,12 @@ def phonopy_band_string_2_band_list(band_str: str, band_label: str = None): do_label = False for branch in branch_list: - point_list = branch.split() - point_num += len(point_list) + unit_list = branch.split() + unit_num = len(unit_list) + if unit_num % 3 != 0: + raise ValueError("Input BAND List length is not a multiple of 3.") + else: + point_num += unit_num // 3 if band_label: label_branch_list = band_label.split(',') @@ -503,15 +507,12 @@ def phonopy_band_string_2_band_list(band_str: str, band_label: str = None): logging.warning("band string and label string have different length, skip labelling the band") for branch in branch_list: - point_list = branch.split() - point_dict_list = [] - if len(point_list) % 3 != 0: - raise ValueError("Input BAND List length is not a multiple of 3.") + unit_list = branch.split() if do_label: label_iter = iter(all_labels) - seg_list = [{f'{next(label_iter)}': point_list[i:i+3]} for i in range(0, len(point_list), 3)] + seg_list = [{f'{next(label_iter)}': unit_list[i:i+3]} for i in range(0, len(unit_list), 3)] else: - seg_list = [{f'{i}': point_list[ii:ii+3]} for i, ii in enumerate(range(0, len(point_list), 3))] + seg_list = [{f'{i}': unit_list[ii:ii+3]} for i, ii in enumerate(range(0, len(unit_list), 3))] band_list.append(seg_list) # return type -> list[list[dict[Any, Any]]] return band_list From 2c834cb72c1f4274efb5127411451b09892a9c7a Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 8 Jan 2024 16:00:51 +0800 Subject: [PATCH 049/123] fix: false reading of BAND_LABELS by input in Phonon.py --- apex/core/property/Phonon.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index 956a17e4..6dc02bf2 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -210,6 +210,7 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): # get band path if not self.BAND: + # use seekpath to get band path if self.seekpath_from_original: logging.info(msg='Band path (BAND) not indicated, using seekpath from original cell') sp = seekpath.get_path_orig_cell( @@ -225,6 +226,7 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): band_list = self.extract_seekpath_band(sp) self.BAND, self.BAND_LABELS = self.band_list_2_phonopy_band_string(band_list) else: + # use user input band path logging.info(msg=f'Band path (BAND) indicated, using: {self.BAND}') band_list = self.phonopy_band_string_2_band_list(self.BAND, self.BAND_LABELS) From d4a2c5ef1491334a95c702801e2df535d397b215 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 8 Jan 2024 16:38:21 +0800 Subject: [PATCH 050/123] fix: bug of missing link for the meam lib file in meam in Lammps.py --- apex/core/calculator/Lammps.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/apex/core/calculator/Lammps.py b/apex/core/calculator/Lammps.py index aa6145e7..3b158133 100644 --- a/apex/core/calculator/Lammps.py +++ b/apex/core/calculator/Lammps.py @@ -87,8 +87,8 @@ def make_potential_files(self, output_dir): if not os.path.abspath(link_file) == self.model[1]: os.remove(model_file) os.symlink(os.path.relpath(self.model[1]), model_file) - elif os.path.isfile(model_lib): - os.remove(model_lib) + elif os.path.isfile(model_file): + os.remove(model_file) os.symlink(os.path.relpath(self.model[1]), model_file) else: os.symlink(os.path.relpath(self.model[1]), model_file) From f846e24e66855032bdfd3bfcee75221673c49166 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 8 Jan 2024 16:40:57 +0800 Subject: [PATCH 051/123] fix: bug of missing link for the meam lib file in meam in Lammps.py --- apex/core/calculator/Lammps.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/apex/core/calculator/Lammps.py b/apex/core/calculator/Lammps.py index 3b158133..0fbb72f3 100644 --- a/apex/core/calculator/Lammps.py +++ b/apex/core/calculator/Lammps.py @@ -70,6 +70,7 @@ def make_potential_files(self, output_dir): if self.inter_type == "meam": model_lib = os.path.basename(self.model[0]) model_file = os.path.basename(self.model[1]) + os.chdir(os.path.join(output_dir, "../../")) if os.path.islink(model_lib): link_lib = os.readlink(model_lib) @@ -92,6 +93,7 @@ def make_potential_files(self, output_dir): os.symlink(os.path.relpath(self.model[1]), model_file) else: os.symlink(os.path.relpath(self.model[1]), model_file) + os.chdir(output_dir) if not os.path.islink(model_lib): os.symlink(os.path.join("../..", model_lib), model_lib) From 54ca3458fed0f2cd4721ddd73ff7e95b4b5bcb25 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 8 Jan 2024 23:13:19 +0800 Subject: [PATCH 052/123] feat: unify the color list for line plot of all properties in reporter to default plotly color cycle --- apex/reporter/DashReportApp.py | 25 ++++++++++++++++++++++++- apex/reporter/property_report.py | 6 +++--- 2 files changed, 27 insertions(+), 4 deletions(-) diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index 979d9796..ee3484d0 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -96,6 +96,25 @@ def __init__(self, datasets): [Input('confs-radio', 'value')] )(self.update_dropdown_options) + @staticmethod + def plotly_color_cycle(): + # https://plotly.com/python/discrete-color/ + colors = [ + '#636EFA', # blue + '#EF553B', # red + '#00CC96', # green + '#AB63FA', # purple + '#FFA15A', # orange + '#19D3F3', # cyan + '#FF6692', # pink + '#B6E880', # lime + '#FF97FF', # magenta + '#FECB52', # yellow + ] + while True: + for color in colors: + yield color + def generate_layout(self): for w in self.datasets.values(): self.all_dimensions.update(w.keys()) @@ -170,6 +189,7 @@ def update_dropdown_options(self, selected_confs): def update_graph(self, selected_prop, selected_confs): fig = go.Figure() prop_type = return_prop_type(selected_prop) + color_generator = self.plotly_color_cycle() if prop_type not in NO_GRAPH_LIST: for w_dimension, dataset in self.datasets.items(): try: @@ -180,7 +200,10 @@ def update_graph(self, selected_prop, selected_confs): propCls = return_prop_class(prop_type) # trace_name = f"{w_dimension} - {selected_confs} - {selected_prop}" trace_name = w_dimension - traces, layout = propCls.plotly_graph(data, trace_name) + traces, layout = propCls.plotly_graph( + data, trace_name, + color=next(color_generator) + ) fig.add_traces(traces) fig.layout = layout fig.update_layout(autotypenumbers='convert types') diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index 1418803a..892e8d62 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -493,7 +493,8 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: pd_dict['Band %02d' % (ii + 1)] = band_list[ii] df = pd.DataFrame(pd_dict) traces = [] - color = random_color() + + for ii in range(len(band_list)): trace = go.Scatter( x=df['Band Path'], @@ -502,7 +503,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: legendgroup=name, legendgrouptitle_text=name, mode='lines+markers', - line=dict(color=color) + line=dict(color=kwargs["color"]) ) traces.append(trace) @@ -517,7 +518,6 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: for point in seg: k = list(point.keys())[0] if connect_seg: - #pre_k = list(x_label_list[-1].keys())[0] new_k = f'{pre_k}/{k}' x_label_list[-1][0] = new_k connect_seg = False From 100ab0c24ff3081e317a69182f4e269d078cbebe Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 8 Jan 2024 23:18:47 +0800 Subject: [PATCH 053/123] feat: unify the color list for line plot of all properties in reporter to default plotly color cycle --- apex/reporter/property_report.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index 892e8d62..24a3a2cf 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -535,7 +535,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: # add label annotations.append(go.layout.Annotation( x=x_label[1], - y=1.08, + y=1.07, xref="x", yref="paper", text=x_label[0], # label text From 969e04833ae8ec13dfa6ec52ab1c996af868c670 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 9 Jan 2024 14:45:50 +0800 Subject: [PATCH 054/123] feat: add atomic type map to pair_style in deepmd in.lammps template --- apex/core/calculator/__init__.py | 3 ++- apex/core/calculator/lib/lammps_utils.py | 29 ++++++++++++------------ 2 files changed, 16 insertions(+), 16 deletions(-) diff --git a/apex/core/calculator/__init__.py b/apex/core/calculator/__init__.py index bdb9efc5..fe0d18fb 100644 --- a/apex/core/calculator/__init__.py +++ b/apex/core/calculator/__init__.py @@ -3,5 +3,6 @@ 'eam_alloy', 'meam', 'eam_fs', - 'meam_spline' + 'meam_spline', + 'snap', ] diff --git a/apex/core/calculator/lib/lammps_utils.py b/apex/core/calculator/lib/lammps_utils.py index a3c6d652..7d947142 100644 --- a/apex/core/calculator/lib/lammps_utils.py +++ b/apex/core/calculator/lib/lammps_utils.py @@ -104,11 +104,13 @@ def _get_conf_natom(conf): raise RuntimeError("cannot find line indicate atom types in ", conf) -def inter_deepmd(param): +def inter_deepmd(param, **kwargs): models = param["model_name"] deepmd_version = param["deepmd_version"] ret = "pair_style deepmd " model_list = "" + type_map_list = kwargs["type_map_list"] + type_map_list_str = " ".join(type_map_list) for ii in models: model_list += ii + " " if Version(deepmd_version) < Version("1"): @@ -123,11 +125,11 @@ def inter_deepmd(param): ret += "%s out_freq 10 out_file model_devi.out\n" % model_list else: ret += models[0] + "\n" - ret += "pair_coeff * *\n" + ret += "pair_coeff * * %s\n" % type_map_list_str return ret -def inter_meam(param): +def inter_meam(param, **kwargs): ret = "" line = "pair_style meam \n" line += "pair_coeff * * %s " % param["model_name"][0] @@ -141,7 +143,7 @@ def inter_meam(param): return ret -def inter_meam_spline(param): +def inter_meam_spline(param, **kwargs): ret = "" line = "pair_style meam/spline \n" line += "pair_coeff * * %s " % param["model_name"][0] @@ -152,7 +154,7 @@ def inter_meam_spline(param): return ret -def inter_eam_fs(param): # 06/08 eam.fs interaction +def inter_eam_fs(param, **kwargs): # 06/08 eam.fs interaction ret = "" line = "pair_style eam/fs \n" line += "pair_coeff * * %s " % param["model_name"][0] @@ -163,7 +165,7 @@ def inter_eam_fs(param): # 06/08 eam.fs interaction return ret -def inter_eam_alloy(param): # 06/08 eam.alloy interaction +def inter_eam_alloy(param, **kwargs): # 06/08 eam.alloy interaction ret = "" line = "pair_style eam/alloy \n" line += "pair_coeff * * %s " % param["model_name"][0] @@ -201,7 +203,7 @@ def make_lammps_eval(conf, type_map, interaction, param): for ii in range(len(type_map)): ret += "mass %d %.3f\n" % (ii + 1, Element(type_map_list[ii]).mass) ret += "neigh_modify every 1 delay 0 check no\n" - ret += interaction(param) + ret += interaction(param, type_map_list=type_map_list) ret += "compute mype all pe\n" ret += "thermo 100\n" ret += ( @@ -259,7 +261,7 @@ def make_lammps_equi( for ii in range(len(type_map)): ret += "mass %d %.3f\n" % (ii + 1, Element(type_map_list[ii]).mass) ret += "neigh_modify every 1 delay 0 check no\n" - ret += interaction(param) + ret += interaction(param, type_map_list=type_map_list) ret += "compute mype all pe\n" ret += "thermo 100\n" ret += ( @@ -316,7 +318,7 @@ def make_lammps_elastic( for ii in range(len(type_map)): ret += "mass %d %.3f\n" % (ii + 1, Element(type_map_list[ii]).mass) ret += "neigh_modify every 1 delay 0 check no\n" - ret += interaction(param) + ret += interaction(param, type_map_list=type_map_list) ret += "compute mype all pe\n" ret += "thermo 100\n" ret += ( @@ -383,7 +385,7 @@ def make_lammps_press_relax( for ii in range(len(type_map)): ret += "mass %d %.3f\n" % (ii + 1, Element(type_map_list[ii]).mass) ret += "neigh_modify every 1 delay 0 check no\n" - ret += interaction(param) + ret += interaction(param, type_map_list=type_map_list) ret += "compute mype all pe\n" ret += "thermo 100\n" ret += ( @@ -414,13 +416,10 @@ def make_lammps_press_relax( ret += 'print "Final Stress (xx yy zz xy xz yz) = ${Pxx} ${Pyy} ${Pzz} ${Pxy} ${Pxz} ${Pyz}"\n' return ret - +""" def make_lammps_phonon( conf, masses, interaction, param, etol=0, ftol=1e-10, maxiter=5000, maxeval=500000 ): - """ - make lammps input for elastic calculation - """ ret = "" ret += "clear\n" ret += "units metal\n" @@ -435,7 +434,7 @@ def make_lammps_phonon( ret += "neigh_modify every 1 delay 0 check no\n" ret += interaction(param) return ret - +""" def _get_epa(lines): for ii in lines: From 7a820e840da532e1a210ca4a8af95875d98bdb83 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 9 Jan 2024 15:14:34 +0800 Subject: [PATCH 055/123] feat: support snap type of Ml interation for md calculation --- apex/core/calculator/Lammps.py | 23 +++++++++-------- apex/core/calculator/lib/lammps_utils.py | 32 ++++++++++++++++-------- 2 files changed, 34 insertions(+), 21 deletions(-) diff --git a/apex/core/calculator/Lammps.py b/apex/core/calculator/Lammps.py index 0fbb72f3..ccc32cdb 100644 --- a/apex/core/calculator/Lammps.py +++ b/apex/core/calculator/Lammps.py @@ -11,7 +11,8 @@ inter_eam_alloy, inter_eam_fs, inter_meam, - inter_meam_spline + inter_meam_spline, + inter_snap, ) from .Task import Task from dflow.python import upload_packages @@ -27,7 +28,7 @@ def __init__(self, inter_parameter, path_to_poscar): self.inter_type = inter_parameter["type"] self.type_map = inter_parameter["type_map"] self.in_lammps = inter_parameter.get("in_lammps", "auto") - if self.inter_type == "meam": + if self.inter_type in ["meam", "snap"]: self.model = list(map(os.path.abspath, inter_parameter["model"])) else: self.model = os.path.abspath(inter_parameter["model"]) @@ -36,20 +37,20 @@ def __init__(self, inter_parameter, path_to_poscar): self.set_inter_type_func() def set_inter_type_func(self): - if self.inter_type == "deepmd": self.inter_func = inter_deepmd - elif self.inter_type == "meam": - self.inter_func = inter_meam elif self.inter_type == "eam_fs": self.inter_func = inter_eam_fs + elif self.inter_type == "meam": + self.inter_func = inter_meam elif self.inter_type == "meam_spline": self.inter_func = inter_meam_spline + elif self.inter_type == "snap": + self.inter_func = inter_snap else: self.inter_func = inter_eam_alloy def set_model_param(self): - if self.inter_type == "deepmd": model_name = os.path.basename(self.model) deepmd_version = self.inter.get("deepmd_version", "1.2.0") @@ -58,7 +59,7 @@ def set_model_param(self): "param_type": self.type_map, "deepmd_version": deepmd_version, } - elif self.inter_type == "meam": + elif self.inter_type in ["meam", "snap"]: model_name = list(map(os.path.basename, self.model)) self.model_param = {"model_name": model_name, "param_type": self.type_map} else: @@ -67,7 +68,7 @@ def set_model_param(self): def make_potential_files(self, output_dir): cwd = os.getcwd() - if self.inter_type == "meam": + if self.inter_type in ["meam", "snap"]: model_lib = os.path.basename(self.model[0]) model_file = os.path.basename(self.model[1]) @@ -524,19 +525,19 @@ def compute(self, output_dir): return result_dict def forward_files(self, property_type="relaxation"): - if self.inter_type == "meam": + if self.inter_type in ["meam", "snap"]: return ["conf.lmp", "in.lammps"] + list(map(os.path.basename, self.model)) else: return ["conf.lmp", "in.lammps", os.path.basename(self.model)] def forward_common_files(self, property_type="relaxation"): if property_type not in ["eos"]: - if self.inter_type == "meam": + if self.inter_type in ["meam", "snap"]: return ["in.lammps"] + list(map(os.path.basename, self.model)) else: return ["in.lammps", os.path.basename(self.model)] else: - if self.inter_type == "meam": + if self.inter_type in ["meam", "snap"]: return list(map(os.path.basename, self.model)) else: return [os.path.basename(self.model)] diff --git a/apex/core/calculator/lib/lammps_utils.py b/apex/core/calculator/lib/lammps_utils.py index 7d947142..b31e8df4 100644 --- a/apex/core/calculator/lib/lammps_utils.py +++ b/apex/core/calculator/lib/lammps_utils.py @@ -104,12 +104,12 @@ def _get_conf_natom(conf): raise RuntimeError("cannot find line indicate atom types in ", conf) -def inter_deepmd(param, **kwargs): +def inter_deepmd(param): models = param["model_name"] deepmd_version = param["deepmd_version"] ret = "pair_style deepmd " model_list = "" - type_map_list = kwargs["type_map_list"] + type_map_list = [i for i in param["param_type"]] type_map_list_str = " ".join(type_map_list) for ii in models: model_list += ii + " " @@ -129,7 +129,19 @@ def inter_deepmd(param, **kwargs): return ret -def inter_meam(param, **kwargs): +def inter_snap(param): + ret = "" + line = "pair_style snap \n" + line += "pair_coeff * * %s " % param["model_name"][0] + line += "%s " % param["model_name"][1] + for ii in param["param_type"]: + line += ii + " " + line += "\n" + ret += line + return ret + + +def inter_meam(param): ret = "" line = "pair_style meam \n" line += "pair_coeff * * %s " % param["model_name"][0] @@ -143,7 +155,7 @@ def inter_meam(param, **kwargs): return ret -def inter_meam_spline(param, **kwargs): +def inter_meam_spline(param): ret = "" line = "pair_style meam/spline \n" line += "pair_coeff * * %s " % param["model_name"][0] @@ -154,7 +166,7 @@ def inter_meam_spline(param, **kwargs): return ret -def inter_eam_fs(param, **kwargs): # 06/08 eam.fs interaction +def inter_eam_fs(param): # 06/08 eam.fs interaction ret = "" line = "pair_style eam/fs \n" line += "pair_coeff * * %s " % param["model_name"][0] @@ -165,7 +177,7 @@ def inter_eam_fs(param, **kwargs): # 06/08 eam.fs interaction return ret -def inter_eam_alloy(param, **kwargs): # 06/08 eam.alloy interaction +def inter_eam_alloy(param): # 06/08 eam.alloy interaction ret = "" line = "pair_style eam/alloy \n" line += "pair_coeff * * %s " % param["model_name"][0] @@ -203,7 +215,7 @@ def make_lammps_eval(conf, type_map, interaction, param): for ii in range(len(type_map)): ret += "mass %d %.3f\n" % (ii + 1, Element(type_map_list[ii]).mass) ret += "neigh_modify every 1 delay 0 check no\n" - ret += interaction(param, type_map_list=type_map_list) + ret += interaction(param) ret += "compute mype all pe\n" ret += "thermo 100\n" ret += ( @@ -261,7 +273,7 @@ def make_lammps_equi( for ii in range(len(type_map)): ret += "mass %d %.3f\n" % (ii + 1, Element(type_map_list[ii]).mass) ret += "neigh_modify every 1 delay 0 check no\n" - ret += interaction(param, type_map_list=type_map_list) + ret += interaction(param) ret += "compute mype all pe\n" ret += "thermo 100\n" ret += ( @@ -318,7 +330,7 @@ def make_lammps_elastic( for ii in range(len(type_map)): ret += "mass %d %.3f\n" % (ii + 1, Element(type_map_list[ii]).mass) ret += "neigh_modify every 1 delay 0 check no\n" - ret += interaction(param, type_map_list=type_map_list) + ret += interaction(param) ret += "compute mype all pe\n" ret += "thermo 100\n" ret += ( @@ -385,7 +397,7 @@ def make_lammps_press_relax( for ii in range(len(type_map)): ret += "mass %d %.3f\n" % (ii + 1, Element(type_map_list[ii]).mass) ret += "neigh_modify every 1 delay 0 check no\n" - ret += interaction(param, type_map_list=type_map_list) + ret += interaction(param) ret += "compute mype all pe\n" ret += "thermo 100\n" ret += ( From 07321be6759fa4a2578c691953d4718c37421b67 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 9 Jan 2024 15:24:36 +0800 Subject: [PATCH 056/123] feat: support gap type of Ml interation for md calculation --- apex/core/calculator/Lammps.py | 3 +++ apex/core/calculator/__init__.py | 1 + apex/core/calculator/lib/lammps_utils.py | 11 +++++++++++ 3 files changed, 15 insertions(+) diff --git a/apex/core/calculator/Lammps.py b/apex/core/calculator/Lammps.py index ccc32cdb..d4d25a12 100644 --- a/apex/core/calculator/Lammps.py +++ b/apex/core/calculator/Lammps.py @@ -13,6 +13,7 @@ inter_meam, inter_meam_spline, inter_snap, + inter_gap, ) from .Task import Task from dflow.python import upload_packages @@ -47,6 +48,8 @@ def set_inter_type_func(self): self.inter_func = inter_meam_spline elif self.inter_type == "snap": self.inter_func = inter_snap + elif self.inter_type == "gap": + self.inter_func = inter_gap else: self.inter_func = inter_eam_alloy diff --git a/apex/core/calculator/__init__.py b/apex/core/calculator/__init__.py index fe0d18fb..e2f46cdf 100644 --- a/apex/core/calculator/__init__.py +++ b/apex/core/calculator/__init__.py @@ -5,4 +5,5 @@ 'eam_fs', 'meam_spline', 'snap', + 'gap', ] diff --git a/apex/core/calculator/lib/lammps_utils.py b/apex/core/calculator/lib/lammps_utils.py index b31e8df4..ca9bb692 100644 --- a/apex/core/calculator/lib/lammps_utils.py +++ b/apex/core/calculator/lib/lammps_utils.py @@ -141,6 +141,17 @@ def inter_snap(param): return ret +def inter_gap(param): + ret = "" + line = "pair_style quip \n" + line += "pair_coeff * * %s " % param["model_name"][0] + for ii in param["param_type"]: + line += ii + " " + line += "\n" + ret += line + return ret + + def inter_meam(param): ret = "" line = "pair_style meam \n" From 119b1d789e00697cb9441ba2a1db40341a694c62 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 9 Jan 2024 15:25:44 +0800 Subject: [PATCH 057/123] feat: support gap type of Ml interation for md calculation --- apex/core/calculator/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/core/calculator/__init__.py b/apex/core/calculator/__init__.py index e2f46cdf..5d98405e 100644 --- a/apex/core/calculator/__init__.py +++ b/apex/core/calculator/__init__.py @@ -1,8 +1,8 @@ LAMMPS_INTER_TYPE = [ 'deepmd', 'eam_alloy', - 'meam', 'eam_fs', + 'meam', 'meam_spline', 'snap', 'gap', From 313f90b800398c24b10ff7eba514b289f46754c9 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 9 Jan 2024 15:51:25 +0800 Subject: [PATCH 058/123] feat: support rann type of Ml interation for md calculation --- apex/core/calculator/Lammps.py | 3 +++ apex/core/calculator/__init__.py | 1 + apex/core/calculator/lib/lammps_utils.py | 11 +++++++++++ 3 files changed, 15 insertions(+) diff --git a/apex/core/calculator/Lammps.py b/apex/core/calculator/Lammps.py index d4d25a12..9e102bf0 100644 --- a/apex/core/calculator/Lammps.py +++ b/apex/core/calculator/Lammps.py @@ -14,6 +14,7 @@ inter_meam_spline, inter_snap, inter_gap, + inter_rann, ) from .Task import Task from dflow.python import upload_packages @@ -50,6 +51,8 @@ def set_inter_type_func(self): self.inter_func = inter_snap elif self.inter_type == "gap": self.inter_func = inter_gap + elif self.inter_type == "rann": + self.inter_func = inter_rann else: self.inter_func = inter_eam_alloy diff --git a/apex/core/calculator/__init__.py b/apex/core/calculator/__init__.py index 5d98405e..a7eb9649 100644 --- a/apex/core/calculator/__init__.py +++ b/apex/core/calculator/__init__.py @@ -6,4 +6,5 @@ 'meam_spline', 'snap', 'gap', + 'rann', ] diff --git a/apex/core/calculator/lib/lammps_utils.py b/apex/core/calculator/lib/lammps_utils.py index ca9bb692..f1206a81 100644 --- a/apex/core/calculator/lib/lammps_utils.py +++ b/apex/core/calculator/lib/lammps_utils.py @@ -152,6 +152,17 @@ def inter_gap(param): return ret +def inter_rann(param): + ret = "" + line = "pair_style rann \n" + line += "pair_coeff * * %s " % param["model_name"][0] + for ii in param["param_type"]: + line += ii + " " + line += "\n" + ret += line + return ret + + def inter_meam(param): ret = "" line = "pair_style meam \n" From 1c1339e81067acdec2f4ad99ec43aebb1b08b1bc Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 11 Jan 2024 14:25:14 +0800 Subject: [PATCH 059/123] feat: expose parameters of VoronoiInterstitialGenerator --- apex/core/property/Interstitial.py | 4 +++- apex/reporter/property_report.py | 4 ++-- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/apex/core/property/Interstitial.py b/apex/core/property/Interstitial.py index 7bbac127..df9bfd76 100644 --- a/apex/core/property/Interstitial.py +++ b/apex/core/property/Interstitial.py @@ -34,6 +34,8 @@ def __init__(self, parameter, inter_param=None): self.insert_ele = parameter["insert_ele"] parameter["lattice_type"] = parameter.get("lattice_type", None) self.lattice_type = parameter["lattice_type"] + parameter["voronoi_param"] = parameter.get("voronoi_param", {}) + self.voronoi_param = parameter["voronoi_param"] parameter["cal_type"] = parameter.get("cal_type", "relaxation") self.cal_type = parameter["cal_type"] default_cal_setting = { @@ -221,7 +223,7 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): os.remove(self.insert_element_task) for ii in self.insert_ele: - pre_vds = VoronoiInterstitialGenerator() + pre_vds = VoronoiInterstitialGenerator(**self.voronoi_param) vds = pre_vds.generate(ss, [ii]) if self.structure_type in PREDEFINED_LIST: pre_vds = InterstitialGenerator() diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index 24a3a2cf..12d3dd9d 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -502,8 +502,8 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: name='Band %02d' % (ii + 1), legendgroup=name, legendgrouptitle_text=name, - mode='lines+markers', - line=dict(color=kwargs["color"]) + mode='lines', + line=dict(color=kwargs["color"], width=1.5) ) traces.append(trace) From f7c30c18fd01f66f7f76f6ed6337702b8f39d21d Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 12 Jan 2024 19:17:35 +0800 Subject: [PATCH 060/123] fix: unstable pseudo interstitial structure that may be filtered by pmg in Interstitial.py --- apex/core/property/Interstitial.py | 21 +++++++++++---------- 1 file changed, 11 insertions(+), 10 deletions(-) diff --git a/apex/core/property/Interstitial.py b/apex/core/property/Interstitial.py index df9bfd76..f9edfde4 100644 --- a/apex/core/property/Interstitial.py +++ b/apex/core/property/Interstitial.py @@ -7,8 +7,10 @@ import numpy as np from monty.serialization import dumpfn, loadfn -from pymatgen.analysis.defects.generators import InterstitialGenerator, VoronoiInterstitialGenerator +from pymatgen.analysis.defects.generators import VoronoiInterstitialGenerator +from pymatgen.analysis.defects.core import Interstitial as pmgInterstitial from pymatgen.core.structure import Structure +from pymatgen.core.sites import PeriodicSite from apex.core.calculator.lib import abacus_utils from apex.core.calculator.lib import lammps_utils @@ -221,13 +223,13 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): self.insert_element_task = os.path.join(self.path_to_work, "element.out") if os.path.isfile(self.insert_element_task): os.remove(self.insert_element_task) - for ii in self.insert_ele: - pre_vds = VoronoiInterstitialGenerator(**self.voronoi_param) - vds = pre_vds.generate(ss, [ii]) if self.structure_type in PREDEFINED_LIST: - pre_vds = InterstitialGenerator() - vds = pre_vds.generate(ss, {ii: [[0.1, 0.1, 0.1]]}) + # produce a pseudo interstitial structure for later modification + vds = [pmgInterstitial(ss, PeriodicSite(ii, [0.12, 0.13, 0.14], ss.lattice))] + else: + pre_vds = VoronoiInterstitialGenerator(**self.voronoi_param) + vds = pre_vds.generate(ss, [ii]) for jj in vds: temp = jj.get_supercell_structure( sc_mat=np.diag(self.supercell, k=0) @@ -262,7 +264,6 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): os.remove(POSCAR) os.symlink(os.path.relpath(equi_contcar), POSCAR) # task_poscar = os.path.join(output, 'POSCAR') - for ii in range(len(dss)): output_task = os.path.join(self.path_to_work, "task.%06d" % ii) os.makedirs(output_task, exist_ok=True) @@ -309,9 +310,9 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): ss = ii.split() if len(ss) > 3: if ( - abs(0.1 / self.supercell[0] - float(ss[0])) < 1e-5 - and abs(0.1 / self.supercell[1] - float(ss[1])) < 1e-5 - and abs(0.1 / self.supercell[2] - float(ss[2])) < 1e-5 + abs(0.12 / self.supercell[0] - float(ss[0])) < 1e-5 + and abs(0.13 / self.supercell[1] - float(ss[1])) < 1e-5 + and abs(0.14 / self.supercell[2] - float(ss[2])) < 1e-5 ): chl = idx # pseudo-task only run original POSCAR to save calculation resources From 24bc85f87dff88f11a7a7e55e2a1106c3644fa50 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sat, 13 Jan 2024 12:49:29 +0800 Subject: [PATCH 061/123] fix: remove all tmp potential model files --- apex/op/property_ops.py | 6 ++++-- apex/reporter/property_report.py | 2 +- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py index 3ea5f74d..6bc9d0db 100644 --- a/apex/op/property_ops.py +++ b/apex/op/property_ops.py @@ -261,8 +261,10 @@ def execute(self, op_in: OPIO) -> OPIO: ) # remove potential files in each md task os.chdir(abs_path_to_prop) - cmd = "for kk in task.*; do cd $kk; rm *.pb; cd ..; done" - subprocess.call(cmd, shell=True) + inter_files_name = inter_param["model"] + for file in inter_files_name: + cmd = f"for kk in task.*; do cd $kk; rm -f {file}; cd ..; done" + subprocess.call(cmd, shell=True) os.chdir(cwd) out_path = Path(cwd) / 'retrieve_pool' diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index 12d3dd9d..9ce860c3 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -309,7 +309,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab struct_e.append(float(v[1])) equi_e.append(float(v[2])) df = pd.DataFrame({ - "Interstitial type": inter_struct, + "Initial configuration ": inter_struct, "E_form (eV)": round_format(inter_form_e, decimal), "E_defect (eV)": round_format(struct_e, decimal), "E_equi (eV)": round_format(equi_e, decimal), From be1522cf8bd62842b78405446ed7222f9ffac9af Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 15 Jan 2024 16:16:44 +0800 Subject: [PATCH 062/123] fix: remove all tmp potential model files --- apex/op/property_ops.py | 11 ++++++----- apex/run_step.py | 1 - apex/submit.py | 2 -- 3 files changed, 6 insertions(+), 8 deletions(-) diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py index 6bc9d0db..c54a79ec 100644 --- a/apex/op/property_ops.py +++ b/apex/op/property_ops.py @@ -260,11 +260,12 @@ def execute(self, op_in: OPIO) -> OPIO: abs_path_to_prop, ) # remove potential files in each md task - os.chdir(abs_path_to_prop) - inter_files_name = inter_param["model"] - for file in inter_files_name: - cmd = f"for kk in task.*; do cd $kk; rm -f {file}; cd ..; done" - subprocess.call(cmd, shell=True) + if calculator == 'lammps': + os.chdir(abs_path_to_prop) + inter_files_name = inter_param["model"] + for file in inter_files_name: + cmd = f"for kk in task.*; do cd $kk; rm -f {file}; cd ..; done" + subprocess.call(cmd, shell=True) os.chdir(cwd) out_path = Path(cwd) / 'retrieve_pool' diff --git a/apex/run_step.py b/apex/run_step.py index 9aa032b6..4f4e2863 100644 --- a/apex/run_step.py +++ b/apex/run_step.py @@ -1,4 +1,3 @@ -import warnings from monty.serialization import loadfn from apex.core.common_equi import (make_equi, run_equi, post_equi) from apex.core.common_prop import (make_property, run_property, post_property) diff --git a/apex/submit.py b/apex/submit.py index cf0cbd7b..9f169ac4 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -7,9 +7,7 @@ import apex import dpdata import fpop -import phonolammps from dflow import config, s3_config -from monty.serialization import loadfn from apex.archive import archive_workdir from apex.config import Config From 3d095291fc2461328c5c13a3ebd8cc1dfb90b733 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 15 Jan 2024 16:18:28 +0800 Subject: [PATCH 063/123] fix: remove all POTCAR in vasp tasks --- apex/op/property_ops.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py index c54a79ec..4f0f4f09 100644 --- a/apex/op/property_ops.py +++ b/apex/op/property_ops.py @@ -266,6 +266,10 @@ def execute(self, op_in: OPIO) -> OPIO: for file in inter_files_name: cmd = f"for kk in task.*; do cd $kk; rm -f {file}; cd ..; done" subprocess.call(cmd, shell=True) + elif calculator == 'vasp': + os.chdir(abs_path_to_prop) + cmd = f"for kk in task.*; do cd $kk; rm -f POTCAR; cd ..; done" + subprocess.call(cmd, shell=True) os.chdir(cwd) out_path = Path(cwd) / 'retrieve_pool' From a865c0ac33919eca4cce7859ed33beede5fe5999 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 15 Jan 2024 16:18:53 +0800 Subject: [PATCH 064/123] fix: remove all POTCAR in vasp tasks --- apex/op/property_ops.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py index 4f0f4f09..36cfbd6b 100644 --- a/apex/op/property_ops.py +++ b/apex/op/property_ops.py @@ -259,7 +259,7 @@ def execute(self, op_in: OPIO) -> OPIO: os.path.join(abs_path_to_prop, "result.out"), abs_path_to_prop, ) - # remove potential files in each md task + # remove potential files in each task if calculator == 'lammps': os.chdir(abs_path_to_prop) inter_files_name = inter_param["model"] From e7addbd1ded020e86de5f9e007234d362cf25998 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 18 Jan 2024 00:32:36 +0800 Subject: [PATCH 065/123] fix: set default incar value of ISMEAR=0, SIGMA=0.01 for finite displacement method for phonon of vasp --- apex/core/calculator/VASP.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/core/calculator/VASP.py b/apex/core/calculator/VASP.py index 89c3604a..634dba21 100644 --- a/apex/core/calculator/VASP.py +++ b/apex/core/calculator/VASP.py @@ -104,7 +104,7 @@ def make_input_file(self, output_dir, task_type, task_param): elif approach == "displacement": incar = incar_upper(Incar.from_str( vasp_utils.make_vasp_static_incar( - ecut=650, ediff=0.0000001, npar=8, kpar=1 + ecut=650, ediff=0.0000001, ismear=0, sigma=0.01, npar=8, kpar=1 ))) else: if not prop_type == "relaxation": From 9c5b210275786d15647b28d440b6ad680c4aecb6 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 18 Jan 2024 16:25:20 +0800 Subject: [PATCH 066/123] fix: set default incar value of ISMEAR=0, SIGMA=0.01 for finite displacement method for phonon of vasp --- apex/core/calculator/VASP.py | 5 +++-- apex/core/calculator/lib/vasp_utils.py | 12 +++++++----- 2 files changed, 10 insertions(+), 7 deletions(-) diff --git a/apex/core/calculator/VASP.py b/apex/core/calculator/VASP.py index 634dba21..4443357b 100644 --- a/apex/core/calculator/VASP.py +++ b/apex/core/calculator/VASP.py @@ -99,13 +99,14 @@ def make_input_file(self, output_dir, task_type, task_param): if approach == "linear": incar = incar_upper(Incar.from_str( vasp_utils.make_vasp_phonon_dfpt_incar( - ecut=650, ediff=0.0000001, npar=None, kpar=None + ecut=650, ediff=0.0000001, npar=None, kpar=None, kspacing=0.1 ))) elif approach == "displacement": incar = incar_upper(Incar.from_str( vasp_utils.make_vasp_static_incar( - ecut=650, ediff=0.0000001, ismear=0, sigma=0.01, npar=8, kpar=1 + ecut=650, ediff=0.0000001, ismear=0, sigma=0.01, npar=8, kpar=1, kspacing=0.1 ))) + else: if not prop_type == "relaxation": logging.info(f"No specification of INCAR for {prop_type} calculation, will use INCAR for relaxation") diff --git a/apex/core/calculator/lib/vasp_utils.py b/apex/core/calculator/lib/vasp_utils.py index a3a6b8fe..936b23a6 100644 --- a/apex/core/calculator/lib/vasp_utils.py +++ b/apex/core/calculator/lib/vasp_utils.py @@ -319,8 +319,8 @@ def make_vasp_relax_incar( relax_ion, relax_shape, relax_volume, - npar, - kpar, + npar=None, + kpar=None, kspacing=0.5, kgamma=True, ismear=1, @@ -335,8 +335,10 @@ def make_vasp_relax_incar( ret += "EDIFF=%e\n" % ediff ret += "EDIFFG=-0.01\n" ret += "LREAL=A\n" - ret += "NPAR=%d\n" % npar - ret += "KPAR=%d\n" % kpar + if npar: + ret += "NPAR=%d\n" % npar + if kpar: + ret += "KPAR=%d\n" % kpar ret += "\n" ret += "ISMEAR=%d\n" % ismear ret += "SIGMA=%f\n" % sigma @@ -365,7 +367,7 @@ def make_vasp_relax_incar( def make_vasp_phonon_dfpt_incar( - ecut, ediff, npar, kpar, kspacing=0.3, kgamma=True, ismear=1, sigma=0.22 + ecut, ediff, npar, kpar, kspacing=0.3, kgamma=True, ismear=1, sigma=0.01 ): isif = 2 ret = "" From 227bc6225bb50b1c36608bb439436e01ea339cbe Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sat, 20 Jan 2024 00:13:02 +0800 Subject: [PATCH 067/123] fix: set default incar value of ISMEAR=0, SIGMA=0.01 for finite displacement method for phonon of vasp --- apex/reporter/DashReportApp.py | 9 +++++++++ apex/reporter/property_report.py | 26 +++++++++++++------------- 2 files changed, 22 insertions(+), 13 deletions(-) diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index ee3484d0..38bcf705 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -204,6 +204,15 @@ def update_graph(self, selected_prop, selected_confs): data, trace_name, color=next(color_generator) ) + # set color and width of reference lines + if prop_type != 'vacancy': + for trace in iter(traces): + if trace_name.split('/')[-1] in ['DFT', 'REF']: + trace.update({'line': {'color': 'black', 'width': 3}, + 'marker': {'color': 'black', 'size': 8}}) + else: + trace.update({'line': {'width': 1.5}}, + marker={'size': 5}) fig.add_traces(traces) fig.layout = layout fig.update_layout(autotypenumbers='convert types') diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index 9ce860c3..0a08bd7b 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -20,7 +20,7 @@ def random_color(): class PropertyReport(ABC): @staticmethod @abstractmethod - def plotly_graph(res_data: dict, name: str) -> [go, go.layout]: + def plotly_graph(res_data: dict, name: str) -> [list[go], go.layout]: """ Plot plotly graph. @@ -30,7 +30,7 @@ def plotly_graph(res_data: dict, name: str) -> [go, go.layout]: The dict storing the result of the props Returns: ------- - plotly.graph_objs + list[plotly.graph_objs] The list of plotly graph object plotly.graph_objs.layout the layout @@ -58,7 +58,7 @@ def dash_table(res_data: dict, decimal: int) -> [dash_table.DataTable, pd.DataFr class EOSReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: vpa = [] epa = [] for k, v in res_data.items(): @@ -120,7 +120,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class ElasticReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: elastic_tensor = res_data['elastic_tensor'] c11 = elastic_tensor[0][0] c12 = elastic_tensor[0][1] @@ -156,7 +156,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: title='Elastic Property' ) - return polar, layout + return [polar], layout @staticmethod def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTable: @@ -196,7 +196,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class SurfaceReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: miller = [] surf_e = [] epa = [] @@ -228,7 +228,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: title='Surface Forming Energy' ) - return polar, layout + return [polar], layout @staticmethod def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTable: @@ -262,7 +262,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class InterstitialReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: inter_struct = [] inter_form_e = [] struct_e = [] @@ -295,7 +295,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: title='Interstitial Forming Energy' ) - return polar, layout + return [polar], layout @staticmethod def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTable: @@ -329,13 +329,13 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class VacancyReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: v = list(res_data.values())[0] vac_form_e = float(v[0]) struct_e = float(v[1]) equi_e = float(v[2]) - polar = go.Bar( + bar = go.Bar( name=name, # x=[vac_form_e, struct_e, equi_e], # y=['E_form (eV)', 'E_defect (eV)', 'E_equi (eV)'], @@ -363,7 +363,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: showlegend=True ) - return polar, layout + return [bar], layout @staticmethod def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTable: @@ -394,7 +394,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class GammaReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [go, go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: displ = [] displ_length = [] fault_en = [] From 1ee1dab9235ba9baeac756a2f91bb73c68a0651f Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 22 Jan 2024 02:25:56 +0800 Subject: [PATCH 068/123] feat: 1. only upload necessary files and path onto dflow instead of all 2. backup existing property path before flow submit --- apex/core/common_equi.py | 3 + apex/core/common_prop.py | 3 + apex/core/lib/slab_orientation.py | 6 ++ apex/flow.py | 25 +++--- apex/op/property_ops.py | 5 ++ apex/op/relaxation_ops.py | 2 + apex/reporter/DashReportApp.py | 23 ++++-- apex/reporter/property_report.py | 6 +- apex/submit.py | 123 +++++++++++++++++++++++++----- apex/utils.py | 40 ++++++++++ 10 files changed, 197 insertions(+), 39 deletions(-) diff --git a/apex/core/common_equi.py b/apex/core/common_equi.py index c48699fc..9bf52d4d 100644 --- a/apex/core/common_equi.py +++ b/apex/core/common_equi.py @@ -30,6 +30,7 @@ def make_equi(confs, inter_param, relax_param): conf_dirs = [] for conf in confs: conf_dirs.extend(glob.glob(conf)) + conf_dirs = list(set(conf_dirs)) conf_dirs.sort() # generate a list of task names like mp-xxx/relaxation/relax_task @@ -143,6 +144,7 @@ def run_equi(confs, inter_param, mdata): conf_dirs = [] for conf in confs: conf_dirs.extend(glob.glob(conf)) + conf_dirs = list(set(conf_dirs)) conf_dirs.sort() processes = len(conf_dirs) @@ -193,6 +195,7 @@ def post_equi(confs, inter_param): conf_dirs = [] for conf in confs: conf_dirs.extend(glob.glob(conf)) + conf_dirs = list(set(conf_dirs)) conf_dirs.sort() task_dirs = [] for ii in conf_dirs: diff --git a/apex/core/common_prop.py b/apex/core/common_prop.py index 1db5e5fa..238ab843 100644 --- a/apex/core/common_prop.py +++ b/apex/core/common_prop.py @@ -52,6 +52,7 @@ def make_property(confs, inter_param, property_list): conf_dirs = [] for conf in confs: conf_dirs.extend(glob.glob(conf)) + conf_dirs = list(set(conf_dirs)) conf_dirs.sort() for ii in conf_dirs: sepline(ch=ii, screen=True) @@ -135,6 +136,7 @@ def run_property(confs, inter_param, property_list, mdata): conf_dirs = [] for conf in confs: conf_dirs.extend(glob.glob(conf)) + conf_dirs = list(set(conf_dirs)) conf_dirs.sort() task_list = [] work_path_list = [] @@ -212,6 +214,7 @@ def post_property(confs, inter_param, property_list): conf_dirs = [] for conf in confs: conf_dirs.extend(glob.glob(conf)) + conf_dirs = list(set(conf_dirs)) conf_dirs.sort() for ii in conf_dirs: for jj in property_list: diff --git a/apex/core/lib/slab_orientation.py b/apex/core/lib/slab_orientation.py index f710609d..ffaef51e 100644 --- a/apex/core/lib/slab_orientation.py +++ b/apex/core/lib/slab_orientation.py @@ -120,6 +120,12 @@ class SlabSlipSystem(object): '-12-12x1-213': {'plane': plane_miller_bravais_to_miller([-1, 2, -1, 2]), 'x': direction_miller_bravais_to_miller([1, -2, 1, 3]), 'xy': direction_miller_bravais_to_miller([-1, 0, 1, 0]), + 'default_frac_slip_len': (1, 0, 1)}, + + # Pyramidal II, shear SF2 along x by climbing the hill + '-12-12x-12-1-3': {'plane': plane_miller_bravais_to_miller([-1, 2, -1, 2]), + 'x': direction_miller_bravais_to_miller([-1, 2, -1, -3]), + 'xy': direction_miller_bravais_to_miller([1, 0, -1, 0]), 'default_frac_slip_len': (1, 0, 1)} } } diff --git a/apex/flow.py b/apex/flow.py index ad6b3e8a..bf79c702 100644 --- a/apex/flow.py +++ b/apex/flow.py @@ -63,7 +63,7 @@ def download( wf, step_name: str, artifacts_key: str, - work_dir: Union[os.PathLike, str] = '.' + download_path: Union[os.PathLike, str] = '.' ): while wf.query_status() in ["Pending", "Running"]: time.sleep(4) @@ -73,7 +73,7 @@ def download( step = wf.query_step(name=step_name)[0] download_artifact( step.outputs.artifacts[artifacts_key], - path=work_dir + path=download_path ) def _set_relax_flow( @@ -147,13 +147,14 @@ def _set_props_flow( @json2dict def submit_relax( self, - work_dir: Union[os.PathLike, str], + upload_path: Union[os.PathLike, str], + download_path: Union[os.PathLike, str], relax_parameter: dict, labels: Optional[dict] = None ): wf = Workflow(name='relaxation', labels=labels) relaxation = self._set_relax_flow( - input_work_dir=upload_artifact(work_dir), + input_work_dir=upload_artifact(upload_path), relax_parameter=relax_parameter ) wf.add(relaxation) @@ -161,20 +162,21 @@ def submit_relax( self.download( wf, step_name='relaxation-cal', artifacts_key='retrieve_path', - work_dir=work_dir + download_path=download_path ) return wf.id @json2dict def submit_props( self, - work_dir: Union[os.PathLike, str], + upload_path: Union[os.PathLike, str], + download_path: Union[os.PathLike, str], props_parameter: dict, labels: Optional[dict] = None ): wf = Workflow(name='property', labels=labels) properties = self._set_props_flow( - input_work_dir=upload_artifact(work_dir), + input_work_dir=upload_artifact(upload_path), props_parameter=props_parameter ) wf.add(properties) @@ -182,21 +184,22 @@ def submit_props( self.download( wf, step_name='property-cal', artifacts_key='retrieve_path', - work_dir=work_dir + download_path=download_path ) return wf.id @json2dict def submit_joint( self, - work_dir: Union[os.PathLike, str], + upload_path: Union[os.PathLike, str], + download_path: Union[os.PathLike, str], relax_parameter: dict, props_parameter: dict, labels: Optional[dict] = None ): wf = Workflow(name='joint', labels=labels) relaxation = self._set_relax_flow( - input_work_dir=upload_artifact(work_dir), + input_work_dir=upload_artifact(upload_path), relax_parameter=relax_parameter ) properties = self._set_props_flow( @@ -209,7 +212,7 @@ def submit_joint( self.download( wf, step_name='property-cal', artifacts_key='retrieve_path', - work_dir=work_dir + download_path=download_path ) return wf.id diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py index 36cfbd6b..041e529c 100644 --- a/apex/op/property_ops.py +++ b/apex/op/property_ops.py @@ -63,6 +63,7 @@ def execute( do_refine_list = [] for conf in confs: conf_dirs.extend(glob.glob(conf)) + conf_dirs = list(set(conf_dirs)) conf_dirs.sort() for ii in conf_dirs: for jj in properties: @@ -225,6 +226,8 @@ def execute(self, op_in: OPIO) -> OPIO: copy_dir_list = [] for ii in copy_dir_list_input: copy_dir_list.extend(glob.glob(ii)) + copy_dir_list = list(set(copy_dir_list)) + copy_dir_list.sort() # find path of finished tasks os.chdir(op_in['input_post']) @@ -316,6 +319,8 @@ def execute(self, op_in: OPIO) -> OPIO: copy_dir_list = [] for ii in copy_dir_list_input: copy_dir_list.extend(glob.glob(ii)) + copy_dir_list = list(set(copy_dir_list)) + copy_dir_list.sort() os.chdir(input_post) src_path = recursive_search(copy_dir_list) diff --git a/apex/op/relaxation_ops.py b/apex/op/relaxation_ops.py index b4e1d429..dcaa2b94 100644 --- a/apex/op/relaxation_ops.py +++ b/apex/op/relaxation_ops.py @@ -58,6 +58,7 @@ def execute( conf_dirs = [] for conf in structures: conf_dirs.extend(glob.glob(conf)) + conf_dirs = list(set(conf_dirs)) conf_dirs.sort() task_list = [] @@ -137,6 +138,7 @@ def execute(self, op_in: OPIO) -> OPIO: conf_dirs = [] for conf in conf_list: conf_dirs.extend(glob.glob(conf)) + conf_dirs = list(set(conf_dirs)) conf_dirs.sort() for ii in conf_dirs: cmd = 'rm *.pb' diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index 38bcf705..401278b7 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -13,6 +13,11 @@ NO_GRAPH_LIST = ['relaxation'] UI_FRONTSIZE = 18 +PLOT_FRONTSIZE = 18 +LINE_SIZE = 3 +MARKER_SIZE = 7 +REF_LINE_SIZE = 5 +REF_MARKER_SIZE = 11 def return_prop_class(prop_type: str): @@ -208,14 +213,22 @@ def update_graph(self, selected_prop, selected_confs): if prop_type != 'vacancy': for trace in iter(traces): if trace_name.split('/')[-1] in ['DFT', 'REF']: - trace.update({'line': {'color': 'black', 'width': 3}, - 'marker': {'color': 'black', 'size': 8}}) + trace.update({'line': {'color': 'black', 'width': REF_LINE_SIZE}, + 'marker': {'color': 'black', 'size': REF_MARKER_SIZE}}) else: - trace.update({'line': {'width': 1.5}}, - marker={'size': 5}) + trace.update({'line': {'width': LINE_SIZE}}, marker={'size': MARKER_SIZE}) fig.add_traces(traces) fig.layout = layout - fig.update_layout(autotypenumbers='convert types') + fig.update_layout( + font=dict( + family="Arial, sans-serif", + size=PLOT_FRONTSIZE, + color="Black" + ), + xaxis_title=dict(font=dict(size=PLOT_FRONTSIZE)), + yaxis_title=dict(font=dict(size=PLOT_FRONTSIZE)), + autotypenumbers='convert types' + ) return fig def update_table(self, selected_prop, selected_confs): diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index 0a08bd7b..9cecdf5e 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -72,7 +72,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: name=name, x=df['VpA(A^3)'], y=df['EpA(eV)'], - mode='lines+markers', + mode='lines', ) layout = go.Layout( title='Energy of State', @@ -421,7 +421,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: layout = go.Layout( title='Stacking Fault Energy (Gamma Line)', xaxis=dict( - title_text="Displacement", + title_text="Slip Fraction", # title_text="Displace_Length (Ã…)", title_font=dict( size=18, @@ -453,7 +453,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab struct_en.append((v[2])) equi_en.append(v[3]) df = pd.DataFrame({ - "Displace": round_format(displ, decimal), + "Slip_frac": round_format(displ, decimal), "Slip_Length (Ã…)": round_format(displ_length, decimal), "E_Fault (J/m^2)": round_format(fault_en, decimal), "E_Slab (eV)": round_format(struct_en, decimal), diff --git a/apex/submit.py b/apex/submit.py index 9f169ac4..38db0564 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -1,5 +1,7 @@ -import glob +import os import os.path +import glob +import shutil import tempfile import logging from multiprocessing import Pool @@ -12,7 +14,75 @@ from apex.archive import archive_workdir from apex.config import Config from apex.flow import FlowGenerator -from apex.utils import judge_flow, load_config_file +from apex.utils import ( + judge_flow, + load_config_file, + json2dict, + copy_all_other_files, + sepline, + handle_prop_suffix, + backup_path +) + + +@json2dict +def pack_upload_dir( + work_dir: os.PathLike, + upload_dir: os.PathLike, + relax_param: dict, + prop_param: dict, + flow_type: str +): + """ + Pack the necessary files and directories into temp dir and upload it to dflow + """ + cwd = os.getcwd() + os.chdir(work_dir) + confs = relax_param["structures"] + prop_param["structures"] + property_list = prop_param["properties"] + conf_dirs = [] + for conf in confs: + conf_dirs.extend(glob.glob(conf)) + conf_dirs = list(set(conf_dirs)) + conf_dirs.sort() + # backup all existing property work directories + if flow_type in ['props', 'joint']: + for ii in conf_dirs: + sepline(ch=ii, screen=True) + for jj in property_list: + do_refine, suffix = handle_prop_suffix(jj) + if not suffix: + continue + property_type = jj["type"] + path_to_prop = os.path.join(ii, property_type + "_" + suffix) + backup_path(path_to_prop) + + # copy necessary files and directories into temp upload directory + conf_root_list = [conf.split('/')[0] for conf in conf_dirs] + conf_root_list = list(set(conf_root_list)) + conf_root_list.sort() + ignore_copy_list = conf_root_list + ignore_copy_list.append("all_result.json") + if flow_type in ['relax', 'joint']: + copy_all_other_files(work_dir, upload_dir, ignore_list=ignore_copy_list) + for ii in conf_dirs: + build_conf_path = os.path.join(upload_dir, ii) + copy_poscar_path = os.path.abspath(os.path.join(ii, "POSCAR")) + target_poscar_path = os.path.join(build_conf_path, "POSCAR") + os.makedirs(build_conf_path, exist_ok=True) + shutil.copy(copy_poscar_path, target_poscar_path) + elif flow_type == 'props': + copy_all_other_files(work_dir, upload_dir, ignore_list=ignore_copy_list) + for ii in conf_dirs: + build_conf_path = os.path.join(upload_dir, ii) + copy_poscar_path = os.path.abspath(os.path.join(ii, "POSCAR")) + target_poscar_path = os.path.join(build_conf_path, "POSCAR") + copy_relaxation_path = os.path.abspath(os.path.join(ii, "relaxation")) + target_relaxation_path = os.path.join(build_conf_path, "relaxation") + os.makedirs(build_conf_path, exist_ok=True) + shutil.copy(copy_poscar_path, target_poscar_path) + shutil.copytree(copy_relaxation_path, target_relaxation_path) + os.chdir(cwd) def submit( @@ -36,26 +106,39 @@ def submit( else: print(f'Working on: {work_dir}') - flow_id = None - if flow_type == 'relax': - flow_id = flow.submit_relax( - work_dir=work_dir, - relax_parameter=relax_param, - labels=labels - ) - elif flow_type == 'props': - flow_id = flow.submit_props( - work_dir=work_dir, - props_parameter=props_param, - labels=labels - ) - elif flow_type == 'joint': - flow_id = flow.submit_joint( + with tempfile.TemporaryDirectory() as tmp_dir: + logging.debug(msg=f'Temp upload directory:{tmp_dir}') + pack_upload_dir( work_dir=work_dir, - props_parameter=props_param, - relax_parameter=relax_param, - labels=labels + upload_dir=tmp_dir, + relax_param=relax_param, + prop_param=props_param, + flow_type=flow_type ) + + flow_id = None + if flow_type == 'relax': + flow_id = flow.submit_relax( + upload_path=tmp_dir, + download_path=work_dir, + relax_parameter=relax_param, + labels=labels + ) + elif flow_type == 'props': + flow_id = flow.submit_props( + upload_path=tmp_dir, + download_path=work_dir, + props_parameter=props_param, + labels=labels + ) + elif flow_type == 'joint': + flow_id = flow.submit_joint( + upload_path=tmp_dir, + download_path=work_dir, + props_parameter=props_param, + relax_parameter=relax_param, + labels=labels + ) # auto archive results print(f'Archiving results of workflow (ID: {flow_id}) into {wf_config.database_type}...') archive_workdir(relax_param, props_param, wf_config, work_dir, flow_type) diff --git a/apex/utils.py b/apex/utils.py index 7ae0b32a..2359e26e 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -1,6 +1,7 @@ #!/usr/bin/env python3 import logging import os +import shutil import json from typing import Type from monty.serialization import loadfn @@ -18,6 +19,45 @@ # LAMMPS_INTER_TYPE = ['deepmd', 'eam_alloy', 'meam', 'eam_fs', 'meam_spline'] +def backup_path(path) -> None: + path += "/" + if os.path.isdir(path): + dirname = os.path.dirname(path) + counter = 0 + while True: + bk_dirname = dirname + ".bk%03d" % counter + if not os.path.isdir(bk_dirname): + shutil.move(dirname, bk_dirname) + break + counter += 1 + + +def copy_all_other_files(src_dir, dst_dir, ignore_list=None) -> None: + """ + Copies all files from the source directory to the destination directory with some files excluded. + + :param src_dir: The path to the source directory. + :param dst_dir: The path to the destination directory. + :ignore_list: files to be ignored. + """ + if not os.path.exists(src_dir): + raise FileNotFoundError(f"Source directory {src_dir} does not exist.") + + if not os.path.exists(dst_dir): + os.makedirs(dst_dir) + + for item in os.listdir(src_dir): + if ignore_list and item in ignore_list: + continue + src_path = os.path.join(src_dir, item) + dst_path = os.path.join(dst_dir, item) + + if os.path.isfile(src_path): + shutil.copy2(src_path, dst_path) + elif os.path.isdir(src_path): + shutil.copytree(src_path, dst_path) + + def simplify_paths(path_list: list) -> dict: # only one path, return it with only basename if len(path_list) == 1: From 4dbe5f7fe46c9454620a35cff602b1d38d177b2d Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 22 Jan 2024 03:05:30 +0800 Subject: [PATCH 069/123] feat: 1. only upload necessary files and path onto dflow instead of all 2. backup existing property path before flow submit --- apex/reporter/DashReportApp.py | 8 ++++---- apex/reporter/property_report.py | 2 +- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index 401278b7..e11e2dee 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -14,10 +14,10 @@ NO_GRAPH_LIST = ['relaxation'] UI_FRONTSIZE = 18 PLOT_FRONTSIZE = 18 -LINE_SIZE = 3 -MARKER_SIZE = 7 -REF_LINE_SIZE = 5 -REF_MARKER_SIZE = 11 +LINE_SIZE = 2 +MARKER_SIZE = 5 +REF_LINE_SIZE = 3 +REF_MARKER_SIZE = 8 def return_prop_class(prop_type: str): diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index 9cecdf5e..8b69d932 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -72,7 +72,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: name=name, x=df['VpA(A^3)'], y=df['EpA(eV)'], - mode='lines', + mode='lines+markers' ) layout = go.Layout( title='Energy of State', From 3101d10afe1996accc7ea05350626735d4ac30c5 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 22 Jan 2024 19:28:59 +0800 Subject: [PATCH 070/123] fix: robust of temp upload function regards to one type of json file provided --- apex/submit.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/apex/submit.py b/apex/submit.py index 38db0564..e99090e9 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -38,7 +38,10 @@ def pack_upload_dir( """ cwd = os.getcwd() os.chdir(work_dir) - confs = relax_param["structures"] + prop_param["structures"] + relax_confs = prop_param.get("structures", []) if relax_param else [] + prop_confs = prop_param.get("structures", []) if prop_param else [] + confs = relax_confs + prop_confs + assert len(confs) > 0, "No configuration path indicated!" property_list = prop_param["properties"] conf_dirs = [] for conf in confs: From 1b4e10efe2ad396e5bcb0e94c6d620d1f7f72998 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 26 Jan 2024 20:13:13 +0800 Subject: [PATCH 071/123] fix: bug of missing refine init directory in tmp upload path --- apex/flow.py | 5 +++-- apex/submit.py | 43 ++++++++++++++++++++++++------------------- 2 files changed, 27 insertions(+), 21 deletions(-) diff --git a/apex/flow.py b/apex/flow.py index bf79c702..b332c03b 100644 --- a/apex/flow.py +++ b/apex/flow.py @@ -70,9 +70,10 @@ def download( assert (wf.query_status() == 'Succeeded') print(f'Workflow finished (ID: {wf.id}, UID: {wf.uid})') print('Retrieving finished tasks to local...') - step = wf.query_step(name=step_name)[0] + final_step = wf.query_step(name=step_name)[0] + download_artifact( - step.outputs.artifacts[artifacts_key], + final_step.outputs.artifacts[artifacts_key], path=download_path ) diff --git a/apex/submit.py b/apex/submit.py index e99090e9..4e9e7600 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -48,43 +48,48 @@ def pack_upload_dir( conf_dirs.extend(glob.glob(conf)) conf_dirs = list(set(conf_dirs)) conf_dirs.sort() + refine_init_name_list = [] # backup all existing property work directories if flow_type in ['props', 'joint']: for ii in conf_dirs: sepline(ch=ii, screen=True) for jj in property_list: do_refine, suffix = handle_prop_suffix(jj) + property_type = jj["type"] if not suffix: continue - property_type = jj["type"] + if do_refine: + refine_init_suffix = jj['init_from_suffix'] + refine_init_name_list.append(property_type + "_" + refine_init_suffix) path_to_prop = os.path.join(ii, property_type + "_" + suffix) backup_path(path_to_prop) - # copy necessary files and directories into temp upload directory + """copy necessary files and directories into temp upload directory""" + # exclude 'all_result.json' from copy conf_root_list = [conf.split('/')[0] for conf in conf_dirs] conf_root_list = list(set(conf_root_list)) conf_root_list.sort() ignore_copy_list = conf_root_list ignore_copy_list.append("all_result.json") - if flow_type in ['relax', 'joint']: - copy_all_other_files(work_dir, upload_dir, ignore_list=ignore_copy_list) - for ii in conf_dirs: - build_conf_path = os.path.join(upload_dir, ii) - copy_poscar_path = os.path.abspath(os.path.join(ii, "POSCAR")) - target_poscar_path = os.path.join(build_conf_path, "POSCAR") - os.makedirs(build_conf_path, exist_ok=True) - shutil.copy(copy_poscar_path, target_poscar_path) - elif flow_type == 'props': - copy_all_other_files(work_dir, upload_dir, ignore_list=ignore_copy_list) - for ii in conf_dirs: - build_conf_path = os.path.join(upload_dir, ii) - copy_poscar_path = os.path.abspath(os.path.join(ii, "POSCAR")) - target_poscar_path = os.path.join(build_conf_path, "POSCAR") + copy_all_other_files(work_dir, upload_dir, ignore_list=ignore_copy_list) + for ii in conf_dirs: + build_conf_path = os.path.join(upload_dir, ii) + copy_poscar_path = os.path.abspath(os.path.join(ii, "POSCAR")) + target_poscar_path = os.path.join(build_conf_path, "POSCAR") + os.makedirs(build_conf_path, exist_ok=True) + shutil.copy(copy_poscar_path, target_poscar_path) + if flow_type == 'props': copy_relaxation_path = os.path.abspath(os.path.join(ii, "relaxation")) target_relaxation_path = os.path.join(build_conf_path, "relaxation") - os.makedirs(build_conf_path, exist_ok=True) - shutil.copy(copy_poscar_path, target_poscar_path) shutil.copytree(copy_relaxation_path, target_relaxation_path) + # copy refine from init path to upload dir + if refine_init_name_list: + for jj in refine_init_name_list: + copy_init_path = os.path.abspath(os.path.join(ii, jj)) + assert os.path.exists(copy_init_path), f'refine from init path {copy_init_path} does not exist!' + target_init_path = os.path.join(build_conf_path, jj) + shutil.copytree(copy_init_path, target_init_path) + os.chdir(cwd) @@ -110,7 +115,7 @@ def submit( print(f'Working on: {work_dir}') with tempfile.TemporaryDirectory() as tmp_dir: - logging.debug(msg=f'Temp upload directory:{tmp_dir}') + logging.debug(msg=f'Temporary upload directory:{tmp_dir}') pack_upload_dir( work_dir=work_dir, upload_dir=tmp_dir, From 5e3eb369542c0ea5b001a33eb2b97e5550589c03 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sat, 27 Jan 2024 02:06:00 +0800 Subject: [PATCH 072/123] feat(BREAK!): abandon PropertyFlow.py with parallelled SimplePropertySteps.py to achieve instantaneous sub-flow result retrieving independent of each other --- apex/flow.py | 233 +++++++++++++++++++--------- apex/op/property_ops.py | 142 +---------------- apex/superop/PropertyFlow.py | 213 ------------------------- apex/superop/SimplePropertySteps.py | 6 +- apex/utils.py | 2 + 5 files changed, 172 insertions(+), 424 deletions(-) delete mode 100644 apex/superop/PropertyFlow.py diff --git a/apex/flow.py b/apex/flow.py index b332c03b..e9db583c 100644 --- a/apex/flow.py +++ b/apex/flow.py @@ -1,5 +1,7 @@ import os +import glob import time +import shutil from typing import ( Optional, Type, @@ -16,32 +18,33 @@ from dflow.python.op import OP from dflow.plugins.dispatcher import DispatcherExecutor from apex.superop.RelaxationFlow import RelaxationFlow -from apex.superop.PropertyFlow import PropertyFlow +from apex.superop.SimplePropertySteps import SimplePropertySteps from apex.op.relaxation_ops import RelaxMake, RelaxPost from apex.op.property_ops import PropsMake, PropsPost -from apex.utils import json2dict +from apex.utils import json2dict, handle_prop_suffix from dflow.python import upload_packages + upload_packages.append(__file__) class FlowGenerator: def __init__( - self, - make_image: str, - run_image: str, - post_image: str, - run_command: str, - calculator: str, - run_op: Type[OP], - relax_make_op: Type[OP] = RelaxMake, - relax_post_op: Type[OP] = RelaxPost, - props_make_op: Type[OP] = PropsMake, - props_post_op: Type[OP] = PropsPost, - group_size: Optional[int] = None, - pool_size: Optional[int] = None, - executor: Optional[DispatcherExecutor] = None, - upload_python_packages: Optional[List[os.PathLike]] = None, + self, + make_image: str, + run_image: str, + post_image: str, + run_command: str, + calculator: str, + run_op: Type[OP], + relax_make_op: Type[OP] = RelaxMake, + relax_post_op: Type[OP] = RelaxPost, + props_make_op: Type[OP] = PropsMake, + props_post_op: Type[OP] = PropsPost, + group_size: Optional[int] = None, + pool_size: Optional[int] = None, + executor: Optional[DispatcherExecutor] = None, + upload_python_packages: Optional[List[os.PathLike]] = None, ): self.relax_make_op = relax_make_op self.relax_post_op = relax_post_op @@ -58,31 +61,12 @@ def __init__( self.executor = executor self.upload_python_packages = upload_python_packages - @staticmethod - def download( - wf, - step_name: str, - artifacts_key: str, - download_path: Union[os.PathLike, str] = '.' - ): - while wf.query_status() in ["Pending", "Running"]: - time.sleep(4) - assert (wf.query_status() == 'Succeeded') - print(f'Workflow finished (ID: {wf.id}, UID: {wf.uid})') - print('Retrieving finished tasks to local...') - final_step = wf.query_step(name=step_name)[0] - - download_artifact( - final_step.outputs.artifacts[artifacts_key], - path=download_path - ) - def _set_relax_flow( self, input_work_dir: dflow.common.S3Artifact, relax_parameter: dict ) -> Step: - relaxation_flow = RelaxationFlow( + relaxationFlow = RelaxationFlow( name='relaxation-flow', make_op=self.relax_make_op, run_op=self.run_op, @@ -99,7 +83,7 @@ def _set_relax_flow( ) relaxation = Step( name='relaxation-cal', - template=relaxation_flow, + template=relaxationFlow, artifacts={ "input_work_path": input_work_dir }, @@ -115,8 +99,9 @@ def _set_props_flow( self, input_work_dir: dflow.common.S3Artifact, props_parameter: dict - ) -> Step: - property_flow = PropertyFlow( + ) -> [list[Step], list[str]]: + + simplePropertySteps = SimplePropertySteps( name='property-flow', make_op=self.props_make_op, run_op=self.run_op, @@ -131,19 +116,61 @@ def _set_props_flow( executor=self.executor, upload_python_packages=self.upload_python_packages ) - property = Step( - name='property-cal', - template=property_flow, - artifacts={ - "input_work_path": input_work_dir - }, - parameters={ - "flow_id": "propertyflow", - "parameter": props_parameter - }, - key="propertycal" - ) - return property + + confs = props_parameter["structures"] + interaction = props_parameter["interaction"] + properties = props_parameter["properties"] + + conf_dirs = [] + flow_id_list = [] + path_to_prop_list = [] + prop_param_list = [] + do_refine_list = [] + for conf in confs: + conf_dirs.extend(glob.glob(conf)) + conf_dirs = list(set(conf_dirs)) + conf_dirs.sort() + for ii in conf_dirs: + for jj in properties: + do_refine, suffix = handle_prop_suffix(jj) + if not suffix: + continue + property_type = jj["type"] + path_to_prop = os.path.join(ii, property_type + "_" + suffix) + path_to_prop_list.append(path_to_prop) + if os.path.exists(path_to_prop): + shutil.rmtree(path_to_prop) + prop_param_list.append(jj) + do_refine_list.append(do_refine) + flow_id_list.append(ii + '-' + property_type + '-' + suffix) + + nflow = len(path_to_prop_list) + + subprops_list = [] + subprops_key_list = [] + for ii in range(nflow): + clean_subflow_id = flow_id_list[ii].replace("/", "-") + subflow_key = f'propertycal-{clean_subflow_id}' + subprops_key_list.append(subflow_key) + subprops_list.append( + Step( + name=f'Subprop-cal-{clean_subflow_id}', + template=simplePropertySteps, + artifacts={ + "input_work_path": input_work_dir + }, + parameters={ + "flow_id": flow_id_list[ii], + "path_to_prop": path_to_prop_list[ii], + "prop_param": prop_param_list[ii], + "inter_param": interaction, + "do_refine": do_refine_list[ii] + }, + key=subflow_key + ) + ) + + return subprops_list, subprops_key_list @json2dict def submit_relax( @@ -160,10 +187,18 @@ def submit_relax( ) wf.add(relaxation) wf.submit() - self.download( - wf, step_name='relaxation-cal', - artifacts_key='retrieve_path', - download_path=download_path + + print('Waiting for relaxation result...') + while wf.query_status() in ["Pending", "Running"]: + time.sleep(4) + assert (wf.query_status() == 'Succeeded') + print(f'Relaxation Workflow finished (ID: {wf.id}, UID: {wf.uid})') + print('Retrieving completed tasks to local...') + final_step = wf.query_step(name='relaxation-cal')[0] + + download_artifact( + final_step.outputs.artifacts['retrieve_path'], + path=download_path ) return wf.id @@ -176,17 +211,37 @@ def submit_props( labels: Optional[dict] = None ): wf = Workflow(name='property', labels=labels) - properties = self._set_props_flow( + subprops_list, subprops_key_list = self._set_props_flow( input_work_dir=upload_artifact(upload_path), props_parameter=props_parameter ) - wf.add(properties) + wf.add(subprops_list) wf.submit() - self.download( - wf, step_name='property-cal', - artifacts_key='retrieve_path', - download_path=download_path - ) + + print(f'Waiting for sub-property results ({len(subprops_key_list)} left)...') + # Hearing sub-property flows + while True: + time.sleep(4) + step_info = wf.query() + for kk in subprops_key_list: + try: + step = step_info.get_step(key=kk)[0] + except IndexError: + continue + if step['phase'] == 'Succeeded': + print(f'Sub-workflow {kk} finished (ID: {wf.id}, UID: {wf.uid})') + print('Retrieving completed tasks to local...') + download_artifact( + artifact=step.outputs.artifacts['retrieve_path'], + path=download_path + ) + subprops_key_list.remove(kk) + if subprops_key_list: + print(f'Waiting for sub-property results ({len(subprops_key_list)} left)...') + if not subprops_key_list: + print(f'Workflow all finished (ID: {wf.id}, UID: {wf.uid})') + break + return wf.id @json2dict @@ -203,17 +258,51 @@ def submit_joint( input_work_dir=upload_artifact(upload_path), relax_parameter=relax_parameter ) - properties = self._set_props_flow( + subprops_list, subprops_key_list = self._set_props_flow( input_work_dir=relaxation.outputs.artifacts["output_all"], props_parameter=props_parameter ) wf.add(relaxation) - wf.add(properties) + wf.add(subprops_list) wf.submit() - self.download( - wf, step_name='property-cal', - artifacts_key='retrieve_path', - download_path=download_path - ) - return wf.id + print('Waiting for relaxation result...') + # Hearing relaxation + while True: + time.sleep(4) + step_info = wf.query() + relax_post = step_info.get_step(name='relaxation-cal')[0] + if relax_post['phase'] == 'Succeeded': + print(f'Relaxation finished (ID: {wf.id}, UID: {wf.uid})') + print('Retrieving completed tasks to local...') + download_artifact( + artifact=relax_post.outputs.artifacts['retrieve_path'], + path=download_path + ) + break + + print(f'Waiting for sub-property results ({len(subprops_key_list)} left)...') + # Hearing sub-property flows + while True: + time.sleep(4) + step_info = wf.query() + for kk in subprops_key_list: + try: + step = step_info.get_step(key=kk)[0] + except IndexError: + continue + if step['phase'] == 'Succeeded': + print(f'Sub-workflow {kk} finished (ID: {wf.id}, UID: {wf.uid})') + print('Retrieving completed tasks to local...') + download_artifact( + artifact=step.outputs.artifacts['retrieve_path'], + path=download_path + ) + subprops_key_list.remove(kk) + if subprops_key_list: + print(f'Waiting for sub-property results ({len(subprops_key_list)} left)...') + if not subprops_key_list: + print(f'Workflow all finished (ID: {wf.id}, UID: {wf.uid})') + break + + return wf.id diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py index 041e529c..61eba8c8 100644 --- a/apex/op/property_ops.py +++ b/apex/op/property_ops.py @@ -9,92 +9,12 @@ upload_packages ) from monty.serialization import dumpfn -from apex.utils import handle_prop_suffix, recursive_search +from apex.utils import recursive_search from apex.core.lib.utils import create_path upload_packages.append(__file__) -class DistributeProps(OP): - """ - OP class for distribution - of individual property test steps - """ - def __init__(self): - pass - - @classmethod - def get_input_sign(cls): - return OPIOSign({ - "input_work_path": Artifact(Path), - "param": dict - }) - - @classmethod - def get_output_sign(cls): - return OPIOSign({ - "orig_work_path": Artifact(List[Path]), - "flow_id": List[str], - "path_to_prop": List[str], - "prop_param": List[dict], - "inter_param": List[dict], - "do_refine": List[bool], - "nflows": int - }) - - @OP.exec_sign_check - def execute( - self, - op_in: OPIO, - ) -> OPIO: - input_work_path = op_in["input_work_path"] - param = op_in["param"] - - cwd = Path.cwd() - os.chdir(input_work_path) - confs = param["structures"] - interaction = param["interaction"] - properties = param["properties"] - - conf_dirs = [] - flow_id_list = [] - path_to_prop_list = [] - prop_param_list = [] - do_refine_list = [] - for conf in confs: - conf_dirs.extend(glob.glob(conf)) - conf_dirs = list(set(conf_dirs)) - conf_dirs.sort() - for ii in conf_dirs: - for jj in properties: - do_refine, suffix = handle_prop_suffix(jj) - if not suffix: - continue - property_type = jj["type"] - path_to_prop = os.path.join(ii, property_type + "_" + suffix) - path_to_prop_list.append(path_to_prop) - if os.path.exists(path_to_prop): - shutil.rmtree(path_to_prop) - prop_param_list.append(jj) - do_refine_list.append(do_refine) - flow_id_list.append(ii + '-' + property_type + '-' + suffix) - - nflow = len(path_to_prop_list) - orig_work_path_list = [input_work_path] * nflow - inter_param_list = [interaction] * nflow - - op_out = OPIO({ - "orig_work_path": orig_work_path_list, - "flow_id": flow_id_list, - "path_to_prop": path_to_prop_list, - "prop_param": prop_param_list, - "inter_param": inter_param_list, - "do_refine": do_refine_list, - "nflows": nflow - }) - return op_out - - class PropsMake(OP): """ OP class for making calculation tasks (make property) @@ -207,7 +127,7 @@ def get_input_sign(cls): @classmethod def get_output_sign(cls): return OPIOSign({ - 'output_post': Artifact(Path) + 'retrieve_path': Artifact(List[Path]) }) @OP.exec_sign_check @@ -275,63 +195,13 @@ def execute(self, op_in: OPIO) -> OPIO: subprocess.call(cmd, shell=True) os.chdir(cwd) - out_path = Path(cwd) / 'retrieve_pool' - os.mkdir(out_path) - shutil.copytree(input_all / path_to_prop, - out_path / path_to_prop, dirs_exist_ok=True) - - op_out = OPIO({ - 'output_post': abs_path_to_prop - }) - return op_out - - -class CollectProps(OP): - """ - OP class for collect property tasks - """ - def __init__(self): - pass - - @classmethod - def get_input_sign(cls): - return OPIOSign({ - 'input_post': Artifact(Path, sub_path=False), - 'input_all': Artifact(Path), - 'param': dict - }) - - @classmethod - def get_output_sign(cls): - return OPIOSign({ - 'retrieve_path': Artifact(List[Path]) - }) - - @OP.exec_sign_check - def execute(self, op_in: OPIO) -> OPIO: - cwd = os.getcwd() - input_post = op_in["input_post"] - input_all = op_in["input_all"] - param = op_in["param"] - confs = param["structures"] - copy_dir_list_input = [conf.split('/')[0] for conf in confs] - os.chdir(op_in['input_all']) - copy_dir_list = [] - for ii in copy_dir_list_input: - copy_dir_list.extend(glob.glob(ii)) - copy_dir_list = list(set(copy_dir_list)) - copy_dir_list.sort() - os.chdir(input_post) - - src_path = recursive_search(copy_dir_list) - if not src_path: - raise RuntimeError(f'Fail to find input work path after slices!') - shutil.copytree(src_path, input_all, dirs_exist_ok=True) - for ii in copy_dir_list: shutil.copytree(input_all / ii, ii, dirs_exist_ok=True) - retrieve_path = [Path(ii) for ii in copy_dir_list] + #out_path = Path(cwd) / 'retrieve_pool' + #os.mkdir(out_path) + #shutil.copytree(input_all / path_to_prop, + # out_path / path_to_prop, dirs_exist_ok=True) op_out = OPIO({ 'retrieve_path': retrieve_path diff --git a/apex/superop/PropertyFlow.py b/apex/superop/PropertyFlow.py deleted file mode 100644 index 79cc0296..00000000 --- a/apex/superop/PropertyFlow.py +++ /dev/null @@ -1,213 +0,0 @@ -import os -from pathlib import ( - Path, -) -from typing import ( - List, - Optional, - Type, -) -from dflow import ( - InputArtifact, - InputParameter, - Inputs, - OutputArtifact, - Outputs, - Step, - Steps, - argo_range, - argo_enumerate -) -from dflow.python import ( - OP, - PythonOPTemplate, - Slices, -) -from dflow.plugins.dispatcher import DispatcherExecutor -from apex.op.property_ops import DistributeProps, CollectProps -from apex.superop.SimplePropertySteps import SimplePropertySteps - - -class PropertyFlow(Steps): - - def __init__( - self, - name: str, - make_op: Type[OP], - run_op: Type[OP], - post_op: Type[OP], - make_image: str, - run_image: str, - post_image: str, - run_command: str, - calculator: str, - group_size: Optional[int] = None, - pool_size: Optional[int] = None, - executor: Optional[DispatcherExecutor] = None, - upload_python_packages: Optional[List[os.PathLike]] = None, - ): - self._input_parameters = { - "flow_id": InputParameter(type=str, value=""), - "parameter": InputParameter(type=dict) - } - self._input_artifacts = { - "input_work_path": InputArtifact(type=Path) - } - self._output_parameters = { - - } - self._output_artifacts = { - "retrieve_path": OutputArtifact(type=List[Path]) - } - - super().__init__( - name=name, - inputs=Inputs( - parameters=self._input_parameters, - artifacts=self._input_artifacts - ), - outputs=Outputs( - parameters=self._output_parameters, - artifacts=self._output_artifacts - ), - ) - - self._keys = ["distributor", "propcal", "collector"] - self.step_keys = {} - key = "distributor" - self.step_keys[key] = '--'.join( - [str(self.inputs.parameters["flow_id"]), key] - ) - key = "propcal" - self.step_keys[key] = '--'.join( - [str(self.inputs.parameters["flow_id"]), key] - ) - key = "collector" - self.step_keys[key] = '--'.join( - [str(self.inputs.parameters["flow_id"]), key] - ) - - self._build( - name, - make_op, - run_op, - post_op, - make_image, - run_image, - post_image, - run_command, - calculator, - group_size, - pool_size, - executor, - upload_python_packages - ) - - @property - def input_parameters(self): - return self._input_parameters - - @property - def input_artifacts(self): - return self._input_artifacts - - @property - def output_parameters(self): - return self._output_parameters - - @property - def output_artifacts(self): - return self._output_artifacts - - @property - def keys(self): - return self._keys - - def _build( - self, - name: str, - make_op: Type[OP], - run_op: Type[OP], - post_op: Type[OP], - make_image: str, - run_image: str, - post_image: str, - run_command: str, - calculator: str, - group_size: Optional[int] = None, - pool_size: Optional[int] = None, - executor: Optional[DispatcherExecutor] = None, - upload_python_packages: Optional[List[os.PathLike]] = None, - ): - distributor = Step( - name="Distributor", - template=PythonOPTemplate(DistributeProps, - image=make_image, - python_packages=upload_python_packages, - command=["python3"]), - artifacts={"input_work_path": self.inputs.artifacts["input_work_path"]}, - parameters={"param": self.inputs.parameters["parameter"]}, - key="distributor" - ) - self.add(distributor) - - simple_property_steps = SimplePropertySteps( - name='simple-property-flow', - make_op=make_op, - run_op=run_op, - post_op=post_op, - make_image=make_image, - run_image=run_image, - post_image=post_image, - run_command=run_command, - calculator=calculator, - group_size=group_size, - pool_size=pool_size, - executor=executor, - upload_python_packages=upload_python_packages - ) - - propscal = Step( - name="Prop-Cal", - template=simple_property_steps, - slices=Slices( - slices="{{item.order}}", - input_parameter=[ - "path_to_prop", - "prop_param", - "inter_param", - "do_refine" - ], - input_artifact=["input_work_path"], - output_artifact=["output_post"], - ), - artifacts={ - "input_work_path": distributor.outputs.artifacts["orig_work_path"] - }, - parameters={ - "flow_id": "{{item.value}}", - "path_to_prop": distributor.outputs.parameters["path_to_prop"], - "prop_param": distributor.outputs.parameters["prop_param"], - "inter_param": distributor.outputs.parameters["inter_param"], - "do_refine": distributor.outputs.parameters["do_refine"] - }, - with_param=argo_enumerate(distributor.outputs.parameters["flow_id"]), - key="propscal-{{item}}" - ) - self.add(propscal) - - collector = Step( - name="PropsCollector", - template=PythonOPTemplate(CollectProps, - image=make_image, - python_packages=upload_python_packages, - command=["python3"]), - artifacts={"input_all": self.inputs.artifacts["input_work_path"], - "input_post": propscal.outputs.artifacts["output_post"]}, - parameters={"param": self.inputs.parameters["parameter"]}, - key="collector" - ) - self.add(collector) - - self.outputs.artifacts["retrieve_path"]._from \ - = collector.outputs.artifacts["retrieve_path"] diff --git a/apex/superop/SimplePropertySteps.py b/apex/superop/SimplePropertySteps.py index d10e9188..ab40fb75 100644 --- a/apex/superop/SimplePropertySteps.py +++ b/apex/superop/SimplePropertySteps.py @@ -56,7 +56,7 @@ def __init__( } self._output_parameters = {} self._output_artifacts = { - "output_post": OutputArtifact(type=Path) + "retrieve_path": OutputArtifact(type=Path) } super().__init__( @@ -256,5 +256,5 @@ def _build( ) self.add(post) - self.outputs.artifacts["output_post"]._from \ - = post.outputs.artifacts["output_post"] + self.outputs.artifacts["retrieve_path"]._from \ + = post.outputs.artifacts["retrieve_path"] diff --git a/apex/utils.py b/apex/utils.py index 2359e26e..ec8e5323 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -19,6 +19,8 @@ # LAMMPS_INTER_TYPE = ['deepmd', 'eam_alloy', 'meam', 'eam_fs', 'meam_spline'] +# write a function to replace all '/' in the input string with '-' + def backup_path(path) -> None: path += "/" if os.path.isdir(path): From 60a8db1fde99966028015538ec963aa3015ca400 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sat, 27 Jan 2024 13:50:39 +0800 Subject: [PATCH 073/123] chore: simplify process monitoring codes in flow.py --- apex/flow.py | 177 +++++++++++++++++++++++-------------------------- apex/submit.py | 4 +- 2 files changed, 86 insertions(+), 95 deletions(-) diff --git a/apex/flow.py b/apex/flow.py index e9db583c..2a07d34e 100644 --- a/apex/flow.py +++ b/apex/flow.py @@ -46,6 +46,12 @@ def __init__( executor: Optional[DispatcherExecutor] = None, upload_python_packages: Optional[List[os.PathLike]] = None, ): + self.download_path = None + self.upload_path = None + self.workflow = None + self.relax_param = None + self.props_param = None + self.relax_make_op = relax_make_op self.relax_post_op = relax_post_op self.props_make_op = props_make_op @@ -61,6 +67,48 @@ def __init__( self.executor = executor self.upload_python_packages = upload_python_packages + def _monitor_relax(self): + print('Waiting for relaxation result...') + while True: + time.sleep(4) + step_info = self.workflow.query() + relax_post = step_info.get_step(name='relaxation-cal')[0] + if relax_post['phase'] == 'Succeeded': + print(f'Relaxation finished (ID: {self.workflow.id}, UID: {self.workflow.uid})') + print('Retrieving completed tasks to local...') + download_artifact( + artifact=relax_post.outputs.artifacts['retrieve_path'], + path=self.download_path + ) + break + + def _monitor_props( + self, + subprops_key_list: List[str], + ): + print(f'Waiting for sub-property results ({len(subprops_key_list)} left)...') + while True: + time.sleep(4) + step_info = self.workflow.query() + for kk in subprops_key_list: + try: + step = step_info.get_step(key=kk)[0] + except IndexError: + continue + if step['phase'] == 'Succeeded': + print(f'Sub-workflow {kk} finished (ID: {self.workflow.id}, UID: {self.workflow.uid})') + print('Retrieving completed tasks to local...') + download_artifact( + artifact=step.outputs.artifacts['retrieve_path'], + path=self.download_path + ) + subprops_key_list.remove(kk) + if subprops_key_list: + print(f'Waiting for sub-property results ({len(subprops_key_list)} left)...') + if not subprops_key_list: + print(f'Workflow all finished (ID: {self.workflow.id}, UID: {self.workflow.uid})') + break + def _set_relax_flow( self, input_work_dir: dflow.common.S3Artifact, @@ -179,28 +227,21 @@ def submit_relax( download_path: Union[os.PathLike, str], relax_parameter: dict, labels: Optional[dict] = None - ): - wf = Workflow(name='relaxation', labels=labels) + ) -> str: + self.upload_path = upload_path + self.download_path = download_path + self.relax_param = relax_parameter + self.workflow = Workflow(name='relaxation', labels=labels) relaxation = self._set_relax_flow( input_work_dir=upload_artifact(upload_path), relax_parameter=relax_parameter ) - wf.add(relaxation) - wf.submit() + self.workflow.add(relaxation) + self.workflow.submit() + # Wait for and retrieve relaxation + self._monitor_relax() - print('Waiting for relaxation result...') - while wf.query_status() in ["Pending", "Running"]: - time.sleep(4) - assert (wf.query_status() == 'Succeeded') - print(f'Relaxation Workflow finished (ID: {wf.id}, UID: {wf.uid})') - print('Retrieving completed tasks to local...') - final_step = wf.query_step(name='relaxation-cal')[0] - - download_artifact( - final_step.outputs.artifacts['retrieve_path'], - path=download_path - ) - return wf.id + return self.workflow.id @json2dict def submit_props( @@ -209,40 +250,21 @@ def submit_props( download_path: Union[os.PathLike, str], props_parameter: dict, labels: Optional[dict] = None - ): - wf = Workflow(name='property', labels=labels) + ) -> str: + self.upload_path = upload_path + self.download_path = download_path + self.props_param = props_parameter + self.workflow = Workflow(name='property', labels=labels) subprops_list, subprops_key_list = self._set_props_flow( input_work_dir=upload_artifact(upload_path), props_parameter=props_parameter ) - wf.add(subprops_list) - wf.submit() + self.workflow.add(subprops_list) + self.workflow.submit() + # wait for and retrieve sub-property flows + self._monitor_props(subprops_key_list) - print(f'Waiting for sub-property results ({len(subprops_key_list)} left)...') - # Hearing sub-property flows - while True: - time.sleep(4) - step_info = wf.query() - for kk in subprops_key_list: - try: - step = step_info.get_step(key=kk)[0] - except IndexError: - continue - if step['phase'] == 'Succeeded': - print(f'Sub-workflow {kk} finished (ID: {wf.id}, UID: {wf.uid})') - print('Retrieving completed tasks to local...') - download_artifact( - artifact=step.outputs.artifacts['retrieve_path'], - path=download_path - ) - subprops_key_list.remove(kk) - if subprops_key_list: - print(f'Waiting for sub-property results ({len(subprops_key_list)} left)...') - if not subprops_key_list: - print(f'Workflow all finished (ID: {wf.id}, UID: {wf.uid})') - break - - return wf.id + return self.workflow.id @json2dict def submit_joint( @@ -252,57 +274,26 @@ def submit_joint( relax_parameter: dict, props_parameter: dict, labels: Optional[dict] = None - ): - wf = Workflow(name='joint', labels=labels) + ) -> str: + self.upload_path = upload_path + self.download_path = download_path + self.relax_param = relax_parameter + self.props_param = props_parameter + self.workflow = Workflow(name='joint', labels=labels) relaxation = self._set_relax_flow( input_work_dir=upload_artifact(upload_path), - relax_parameter=relax_parameter + relax_parameter=self.relax_param ) subprops_list, subprops_key_list = self._set_props_flow( input_work_dir=relaxation.outputs.artifacts["output_all"], - props_parameter=props_parameter + props_parameter=self.props_param ) - wf.add(relaxation) - wf.add(subprops_list) - wf.submit() - - print('Waiting for relaxation result...') - # Hearing relaxation - while True: - time.sleep(4) - step_info = wf.query() - relax_post = step_info.get_step(name='relaxation-cal')[0] - if relax_post['phase'] == 'Succeeded': - print(f'Relaxation finished (ID: {wf.id}, UID: {wf.uid})') - print('Retrieving completed tasks to local...') - download_artifact( - artifact=relax_post.outputs.artifacts['retrieve_path'], - path=download_path - ) - break - - print(f'Waiting for sub-property results ({len(subprops_key_list)} left)...') - # Hearing sub-property flows - while True: - time.sleep(4) - step_info = wf.query() - for kk in subprops_key_list: - try: - step = step_info.get_step(key=kk)[0] - except IndexError: - continue - if step['phase'] == 'Succeeded': - print(f'Sub-workflow {kk} finished (ID: {wf.id}, UID: {wf.uid})') - print('Retrieving completed tasks to local...') - download_artifact( - artifact=step.outputs.artifacts['retrieve_path'], - path=download_path - ) - subprops_key_list.remove(kk) - if subprops_key_list: - print(f'Waiting for sub-property results ({len(subprops_key_list)} left)...') - if not subprops_key_list: - print(f'Workflow all finished (ID: {wf.id}, UID: {wf.uid})') - break + self.workflow.add(relaxation) + self.workflow.add(subprops_list) + self.workflow.submit() + # Wait for and retrieve relaxation + self._monitor_relax() + # Wait for and retrieve sub-property flows + self._monitor_props(subprops_key_list) - return wf.id + return self.workflow.id diff --git a/apex/submit.py b/apex/submit.py index 4e9e7600..4ff109bf 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -107,12 +107,12 @@ def submit( ): if is_sub: # reset dflow global config for sub-processes - print(f'Sub-process working on: {work_dir}') + logging.info(msg=f'Sub-process working on: {work_dir}') config.update(conf) s3_config.update(s3_conf) logging.basicConfig(level=logging.INFO) else: - print(f'Working on: {work_dir}') + logging.info(msg=f'Working on: {work_dir}') with tempfile.TemporaryDirectory() as tmp_dir: logging.debug(msg=f'Temporary upload directory:{tmp_dir}') From cebabd0c07a6ce31f51f17cb0010bf3269cb6b1d Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sat, 27 Jan 2024 13:54:53 +0800 Subject: [PATCH 074/123] fix: bug related to wrong parameter files transfer in submit.py --- apex/submit.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/submit.py b/apex/submit.py index 4ff109bf..f59deb4d 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -38,7 +38,7 @@ def pack_upload_dir( """ cwd = os.getcwd() os.chdir(work_dir) - relax_confs = prop_param.get("structures", []) if relax_param else [] + relax_confs = relax_param.get("structures", []) if relax_param else [] prop_confs = prop_param.get("structures", []) if prop_param else [] confs = relax_confs + prop_confs assert len(confs) > 0, "No configuration path indicated!" From d019c667e5681273b237dbc5bbb59c869c7ecaa0 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sun, 28 Jan 2024 00:44:10 +0800 Subject: [PATCH 075/123] fix: bug related to wrong dead loop when sub-flow failed in flow.py --- apex/flow.py | 26 +++++++++++++++++++------- apex/submit.py | 2 +- 2 files changed, 20 insertions(+), 8 deletions(-) diff --git a/apex/flow.py b/apex/flow.py index 2a07d34e..e9e691de 100644 --- a/apex/flow.py +++ b/apex/flow.py @@ -72,6 +72,9 @@ def _monitor_relax(self): while True: time.sleep(4) step_info = self.workflow.query() + wf_status = self.workflow.query_status() + if wf_status == 'Failed': + raise RuntimeError(f'Workflow failed (ID: {self.workflow.id}, UID: {self.workflow.uid})') relax_post = step_info.get_step(name='relaxation-cal')[0] if relax_post['phase'] == 'Succeeded': print(f'Relaxation finished (ID: {self.workflow.id}, UID: {self.workflow.uid})') @@ -86,11 +89,13 @@ def _monitor_props( self, subprops_key_list: List[str], ): - print(f'Waiting for sub-property results ({len(subprops_key_list)} left)...') + subprops_left = subprops_key_list.copy() + subprops_failed_list = [] + print(f'Waiting for sub-property results ({len(subprops_left)} left)...') while True: time.sleep(4) step_info = self.workflow.query() - for kk in subprops_key_list: + for kk in subprops_left: try: step = step_info.get_step(key=kk)[0] except IndexError: @@ -102,11 +107,18 @@ def _monitor_props( artifact=step.outputs.artifacts['retrieve_path'], path=self.download_path ) - subprops_key_list.remove(kk) - if subprops_key_list: - print(f'Waiting for sub-property results ({len(subprops_key_list)} left)...') - if not subprops_key_list: - print(f'Workflow all finished (ID: {self.workflow.id}, UID: {self.workflow.uid})') + subprops_left.remove(kk) + if subprops_left: + print(f'Waiting for sub-property results ({len(subprops_left)} left)...') + elif step['phase'] == 'Failed': + print(f'Sub-workflow {kk} failed (ID: {self.workflow.id}, UID: {self.workflow.uid})') + subprops_failed_list.append(kk) + subprops_left.remove(kk) + if subprops_left: + print(f'Waiting for sub-property results ({len(subprops_left)} left)...') + if not subprops_left: + print(f'Workflow finished with {len(subprops_failed_list)} sub-property failed ' + f'(ID: {self.workflow.id}, UID: {self.workflow.uid})') break def _set_relax_flow( diff --git a/apex/submit.py b/apex/submit.py index f59deb4d..8bf52f3d 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -115,7 +115,7 @@ def submit( logging.info(msg=f'Working on: {work_dir}') with tempfile.TemporaryDirectory() as tmp_dir: - logging.debug(msg=f'Temporary upload directory:{tmp_dir}') + logging.info(msg=f'Temporary upload directory:{tmp_dir}') pack_upload_dir( work_dir=work_dir, upload_dir=tmp_dir, From 94995cd5d9c70bfaeab1efd2e9faac5d7c92d0c6 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Wed, 31 Jan 2024 00:00:15 +0800 Subject: [PATCH 076/123] fix: reformat sub-props flows key string --- apex/flow.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/apex/flow.py b/apex/flow.py index e9e691de..dc18a358 100644 --- a/apex/flow.py +++ b/apex/flow.py @@ -2,6 +2,7 @@ import glob import time import shutil +import re from typing import ( Optional, Type, @@ -209,7 +210,7 @@ def _set_props_flow( subprops_list = [] subprops_key_list = [] for ii in range(nflow): - clean_subflow_id = flow_id_list[ii].replace("/", "-") + clean_subflow_id = re.sub(r'[^a-zA-Z0-9-]', '-', flow_id_list[ii]).lower() subflow_key = f'propertycal-{clean_subflow_id}' subprops_key_list.append(subflow_key) subprops_list.append( From af2a1a5f3f497bc342873d5959906031ab565a24 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 1 Feb 2024 23:56:46 +0800 Subject: [PATCH 077/123] feat: add download.py for results retrieving manually. --- apex/download.py | 42 ++++++++++++++++++++++++++++++++++++++++++ apex/main.py | 29 +++++++++++++++++++++++++++++ 2 files changed, 71 insertions(+) create mode 100644 apex/download.py diff --git a/apex/download.py b/apex/download.py new file mode 100644 index 00000000..0dc047c7 --- /dev/null +++ b/apex/download.py @@ -0,0 +1,42 @@ +import logging +from dflow import ( + Workflow, + download_artifact +) +from apex.config import Config +from apex.utils import load_config_file + + +def download_results( + workflow_id, + destination, + config_file, +): + print('-------Retrieve Results-------') + config_dict = load_config_file(config_file) + # config dflow_config and s3_config + wf_config = Config(**config_dict) + wf_config.config_dflow(wf_config.dflow_config_dict) + wf_config.config_bohrium(wf_config.bohrium_config_dict) + wf_config.config_s3(wf_config.dflow_s3_config_dict) + + wf = Workflow(id=workflow_id) + all_keys = wf.query_keys_of_steps() + wf_info = wf.query() + download_keys = [key for key in all_keys if key.split('-')[0] == 'propertycal' or key == 'relaxationcal'] + task_left = len(download_keys) + print(f'Retrieving {task_left} workflow results {workflow_id} to {destination}') + # use tqdm to show progress + for key in download_keys: + step = wf_info.get_step(key=key)[0] + task_left -= 1 + if step['phase'] == 'Succeeded': + logging.info(f"Retrieving {key}...({task_left} more left)") + download_artifact( + artifact=step.outputs.artifacts['retrieve_path'], + path=destination + ) + else: + logging.warning(f"Step {key} with status: {step['phase']} will be skipping...({task_left} more left)") + + print('Completed!') diff --git a/apex/main.py b/apex/main.py index 58d8d488..ebca89b8 100644 --- a/apex/main.py +++ b/apex/main.py @@ -8,6 +8,7 @@ from apex.submit import submit_workflow from apex.archive import archive_result from apex.report import report_result +from apex.download import download_results def parse_args(): @@ -159,6 +160,28 @@ def parse_args(): help="(Optional) Working directory or json file path to be reported", ) + ########################################## + # Retrieve artifacts manually + parser_download = subparsers.add_parser( + "download", + help="Retrieve results of an workflow with key provided manually", + formatter_class=argparse.ArgumentDefaultsHelpFormatter + ) + parser_download.add_argument( + "workflow_id", type=str, + help='Workflow ID to be downloaded' + ) + parser_download.add_argument( + "-p", "--path", type=str, default='./', + help='destination path to be downloaded to' + ) + parser_download.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file to config workflow", + ) + parsed_args = parser.parse_args() # print help if no parser if not parsed_args.cmd: @@ -203,6 +226,12 @@ def main(): config_file=args.config, path_list=args.work, ) + elif args.cmd == 'download': + download_results( + workflow_id=args.workflow_id, + destination=args.path, + config_file=args.config, + ) else: raise RuntimeError( f"unknown command {args.command}\n{parser.print_help()}" From e810c4fa2fc5c03b1cd93ee3a83956eb054c40ef Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 2 Feb 2024 11:33:19 +0800 Subject: [PATCH 078/123] Update README.md --- README.md | 24 ++++++++++----- apex/main.py | 60 ++++++++++++++++++------------------ docs/images/apex_demo.png | Bin 434986 -> 0 bytes docs/images/flowchart.png | Bin 0 -> 343708 bytes docs/images/report_app.png | Bin 318090 -> 0 bytes docs/images/reporter_ui.png | Bin 0 -> 109443 bytes 6 files changed, 46 insertions(+), 38 deletions(-) delete mode 100644 docs/images/apex_demo.png create mode 100644 docs/images/flowchart.png delete mode 100644 docs/images/report_app.png create mode 100644 docs/images/reporter_ui.png diff --git a/README.md b/README.md index ee0a7cbd..9a5a37fa 100644 --- a/README.md +++ b/README.md @@ -33,8 +33,9 @@ - [3.2. Command](#32-command) - [3.2.1. Workflow Submission](#321-workflow-submission) - [3.2.2. Single-Step Test](#322-single-step-test) - - [3.2.3. Archive Test Results](#323-archive-test-results) - - [3.2.4. Results Visualization Report](#324-results-visualization-report) + - [3.2.3. Retrieve Results Manually](#323-retrieve-results-manually) + - [3.2.4. Archive Test Results](#324-archive-test-results) + - [3.2.5. Results Visualization Report](#325-results-visualization-report) - [4. Quick Start](#4-quick-start) - [4.1. In the Bohrium](#41-in-the-bohrium) - [4.2. In a Local Argo Service](#42-in-a-local-argo-service) @@ -47,7 +48,7 @@ APEX adopts the functionality of the second-generation alloy properties calculat The comprehensive architecture of APEX is demonstrated below:
- Fig1 + Fig1

Figure 1. APEX schematic diagram

@@ -435,13 +436,20 @@ APEX also provides a **single-step test mode**, which can run `Make` `run` and ` ``` The property test can follow similar approach. -#### 3.2.3. Archive Test Results -After completion of each workflow, the results and test parameters of corresponding property will be stored as `json` format automatically under respective work directory named as `all_result.json`. You can also do this manually to update this file based on the latest run by: +#### 3.2.3. Retrieve Results Manually +Sometimes when automatically results retrieving fails as workflow finished, you may try to obtained completed test results manually by `download` command with specific `workflow ID` provided: ```shell -apex archive [parameter …] +apex download workflow_id [-w Destination_work_dir] [-c [CONFIG]] ``` +where the `Destination` argument is defaulted to be `./`, and the `CONFIG` JSON is needed to connect to the remote storage. +#### 3.2.4. Archive Test Results +After completion of each workflow, the results and test parameters of corresponding property will be stored as `json` format automatically under respective work directory named as `all_result.json`. You can also do this manually to update this file based on the latest run by: + +``shell +apex archive [parameter …] +`` Argument format of this sub-command is pretty similar to that of `submit` command. Please use `apex archive -h` for complete usage introduction. It should be noticed that each `archive` command will only update property information of those identified as **active** according to the parameter files and indication provided similar to the `submit` mode. This mode can also result archive to **NoSQL** database. We currently support two types of database client: [MongoDB](https://www.mongodb.com/) and [DynamoDB](https://aws.amazon.com/cn/dynamodb/). Below shows global configuration parameters for two database archive: @@ -466,7 +474,7 @@ This mode can also result archive to **NoSQL** database. We currently support tw | dynamodb_table_name | String | apex_results | `Dynamodb` table name | | dynamodb_config | Dict | None | Complete parameter dictionary for [boto3 session](https://boto3.amazonaws.com/v1/documentation/api/latest/reference/core/session.html#boto3.session.Session.resource) | -#### 3.2.4. Results Visualization Report +#### 3.2.5. Results Visualization Report In this mode, APEX will create a comprehensive and interactive results visualization report according to `all_result.json` within indicated work directories. This is achieved through [Dash APP](https://dash.plotly.com). You can invoke the report app simply under target work directory by: ```shell apex report @@ -477,7 +485,7 @@ apex report -w MEAM.bk DP/all_result.json ``` Once the report app is opened (or manully via http://127.0.0.1:8050/), one can select interesting configuration and type of property and the result plot and data table will be shown accordingly.
- Fig3 + Fig3

Figure 3. Demonstration of APEX Results Visualization Report

diff --git a/apex/main.py b/apex/main.py index ebca89b8..c3f14f86 100644 --- a/apex/main.py +++ b/apex/main.py @@ -48,7 +48,7 @@ def parse_args(): "-w", "--work", type=str, nargs='+', default='.', - help="(Optional) Working directory to be submitted", + help="(Optional) Work directories to be submitted", ) parser_submit.add_argument( "-d", "--debug", @@ -62,7 +62,7 @@ def parse_args(): ) ########################################## - # Single step local test + # Single step debug test parser_test = subparsers.add_parser( "test", help="Single step local test mode", @@ -90,6 +90,28 @@ def parse_args(): help="The json file to config the dpdispatcher", ) + ########################################## + # Retrieve artifacts manually + parser_download = subparsers.add_parser( + "download", + help="Retrieve results of an workflow with key provided manually", + formatter_class=argparse.ArgumentDefaultsHelpFormatter + ) + parser_download.add_argument( + "workflow_id", type=str, + help='Workflow ID to be downloaded' + ) + parser_download.add_argument( + "-w", "--work", type=str, default='./', + help='destination work directory to be downloaded to' + ) + parser_download.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file to config workflow", + ) + ########################################## # Archive results parser_archive = subparsers.add_parser( @@ -160,28 +182,6 @@ def parse_args(): help="(Optional) Working directory or json file path to be reported", ) - ########################################## - # Retrieve artifacts manually - parser_download = subparsers.add_parser( - "download", - help="Retrieve results of an workflow with key provided manually", - formatter_class=argparse.ArgumentDefaultsHelpFormatter - ) - parser_download.add_argument( - "workflow_id", type=str, - help='Workflow ID to be downloaded' - ) - parser_download.add_argument( - "-p", "--path", type=str, default='./', - help='destination path to be downloaded to' - ) - parser_download.add_argument( - "-c", "--config", - type=str, nargs='?', - default='./global.json', - help="The json file to config workflow", - ) - parsed_args = parser.parse_args() # print help if no parser if not parsed_args.cmd: @@ -210,6 +210,12 @@ def main(): machine_file=args.machine, step=args.step ) + elif args.cmd == 'download': + download_results( + workflow_id=args.workflow_id, + destination=args.work, + config_file=args.config, + ) elif args.cmd == 'archive': archive_result( parameter=args.parameter, @@ -226,12 +232,6 @@ def main(): config_file=args.config, path_list=args.work, ) - elif args.cmd == 'download': - download_results( - workflow_id=args.workflow_id, - destination=args.path, - config_file=args.config, - ) else: raise RuntimeError( f"unknown command {args.command}\n{parser.print_help()}" diff --git a/docs/images/apex_demo.png b/docs/images/apex_demo.png deleted file mode 100644 index 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znA|t-&}6e18WX2O-ySYL461qbAiC&7Y1=FVcu&MHW-bd}bR~HB)6egt1RcDWs@=E0 zu=1H9$WA`$+FXwPrmX#Jh>Et)(?2DB^5Xvqb}@;R&$#s;flWq_|Ne8#Cu{qgVV-++ zF9w};c+vk;*Y>)?pAvI=Ee>0h@6o$sdXu)vfyBSEoQ(g-*8g9=(b`n_WL(Jl=zVJ= yMIw>zSO;78KX0e0@~iI4zX_WEr Date: Fri, 16 Feb 2024 15:10:39 +0800 Subject: [PATCH 079/123] feat: change plot style to white background in DashReportApp.py --- apex/download.py | 2 +- apex/reporter/DashReportApp.py | 49 +++++++++++++++++++++++++++++++- apex/reporter/property_report.py | 12 +++----- 3 files changed, 53 insertions(+), 10 deletions(-) diff --git a/apex/download.py b/apex/download.py index 0dc047c7..4d8ec152 100644 --- a/apex/download.py +++ b/apex/download.py @@ -26,7 +26,7 @@ def download_results( download_keys = [key for key in all_keys if key.split('-')[0] == 'propertycal' or key == 'relaxationcal'] task_left = len(download_keys) print(f'Retrieving {task_left} workflow results {workflow_id} to {destination}') - # use tqdm to show progress + for key in download_keys: step = wf_info.get_step(key=key)[0] task_left -= 1 diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index e11e2dee..2fc83d71 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -74,7 +74,7 @@ def __init__(self, datasets): suppress_callback_exceptions=True, external_stylesheets=[dbc.themes.MATERIA, dbc_css] ) - # load_figure_template("materia") + #load_figure_template("materia") self.app.layout = self.generate_layout() """define callbacks""" @@ -225,8 +225,55 @@ def update_graph(self, selected_prop, selected_confs): size=PLOT_FRONTSIZE, color="Black" ), + plot_bgcolor='rgba(0, 0, 0, 0)', + #plot_bgcolor='rgba(229, 229, 229, 100)', + #paper_bgcolor='rgba(0, 0, 0, 0)', xaxis_title=dict(font=dict(size=PLOT_FRONTSIZE)), yaxis_title=dict(font=dict(size=PLOT_FRONTSIZE)), + xaxis=dict( + mirror=True, + ticks='inside', + tickwidth=2, + showline=True, + linewidth=2, + linecolor='black', + gridcolor='lightgrey', + zerolinecolor='lightgrey', + zerolinewidth=0.2 + ), + yaxis=dict( + mirror=True, + ticks='inside', + tickwidth=2, + showline=True, + linewidth=2, + linecolor='black', + gridcolor='lightgrey', + zerolinecolor='lightgrey', + zerolinewidth=0.2 + ), + polar=dict( + bgcolor='rgba(0, 0, 0, 0)', + radialaxis=dict( + visible=True, + autorange=True, + ticks='inside', + tickwidth=2, + showline=True, + linewidth=2, + linecolor='black', + gridcolor='lightgrey', + ), + angularaxis=dict( + visible=True, + ticks='inside', + tickwidth=2, + showline=True, + linewidth=2, + linecolor='black', + gridcolor='lightgrey', + ), + ), autotypenumbers='convert types' ) return fig diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index 8b69d932..a67c3a20 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -146,12 +146,6 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: ) layout = go.Layout( - polar=dict( - radialaxis=dict( - visible=True, - autorange=True - ) - ), showlegend=True, title='Elastic Property' ) @@ -535,7 +529,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: # add label annotations.append(go.layout.Annotation( x=x_label[1], - y=1.07, + y=2.08, xref="x", yref="paper", text=x_label[0], # label text @@ -544,7 +538,8 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: xanchor='center' )) - # add vertical line + # add special vertical line + ''' shapes.append({ 'type': 'line', 'x0': x_label[1], @@ -559,6 +554,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: 'dash': 'dot', }, }) + ''' layout = go.Layout( title='Phonon Spectrum', From 180b2cb12dbdc4c8b82d9b2af639589214e1b4b1 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 22 Feb 2024 20:45:16 +0800 Subject: [PATCH 080/123] feat(fix): add MACE type of interation for Lammps.py; fix potential undeleted issue in post OP in property_ops.py --- apex/core/calculator/Lammps.py | 16 ++++++++++++++-- apex/core/calculator/__init__.py | 1 + apex/core/calculator/lib/lammps_utils.py | 23 +++++++++++++++++++++++ apex/op/property_ops.py | 16 +++++++++------- apex/op/relaxation_ops.py | 4 ++-- 5 files changed, 49 insertions(+), 11 deletions(-) diff --git a/apex/core/calculator/Lammps.py b/apex/core/calculator/Lammps.py index 9e102bf0..42c39cce 100644 --- a/apex/core/calculator/Lammps.py +++ b/apex/core/calculator/Lammps.py @@ -15,6 +15,7 @@ inter_snap, inter_gap, inter_rann, + inter_mace ) from .Task import Task from dflow.python import upload_packages @@ -53,6 +54,8 @@ def set_inter_type_func(self): self.inter_func = inter_gap elif self.inter_type == "rann": self.inter_func = inter_rann + elif self.inter_type == "mace": + self.inter_func = inter_mace else: self.inter_func = inter_eam_alloy @@ -61,16 +64,25 @@ def set_model_param(self): model_name = os.path.basename(self.model) deepmd_version = self.inter.get("deepmd_version", "1.2.0") self.model_param = { + "type": self.inter_type, "model_name": [model_name], "param_type": self.type_map, "deepmd_version": deepmd_version, } elif self.inter_type in ["meam", "snap"]: model_name = list(map(os.path.basename, self.model)) - self.model_param = {"model_name": model_name, "param_type": self.type_map} + self.model_param = { + "type": self.inter_type, + "model_name": model_name, + "param_type": self.type_map + } else: model_name = os.path.basename(self.model) - self.model_param = {"model_name": [model_name], "param_type": self.type_map} + self.model_param = { + "type": self.inter_type, + "model_name": [model_name], + "param_type": self.type_map + } def make_potential_files(self, output_dir): cwd = os.getcwd() diff --git a/apex/core/calculator/__init__.py b/apex/core/calculator/__init__.py index a7eb9649..4beed011 100644 --- a/apex/core/calculator/__init__.py +++ b/apex/core/calculator/__init__.py @@ -7,4 +7,5 @@ 'snap', 'gap', 'rann', + 'mace', ] diff --git a/apex/core/calculator/lib/lammps_utils.py b/apex/core/calculator/lib/lammps_utils.py index f1206a81..a17c5285 100644 --- a/apex/core/calculator/lib/lammps_utils.py +++ b/apex/core/calculator/lib/lammps_utils.py @@ -129,6 +129,17 @@ def inter_deepmd(param): return ret +def inter_mace(param): + ret = "" + line = "pair_style mace no_domain_decomposition \n" + line += "pair_coeff * * %s " % param["model_name"][0] + for ii in param["param_type"]: + line += ii + " " + line += "\n" + ret += line + return ret + + def inter_snap(param): ret = "" line = "pair_style snap \n" @@ -232,6 +243,9 @@ def make_lammps_eval(conf, type_map, interaction, param): ret += "dimension 3\n" ret += "boundary p p p\n" ret += "atom_style atomic\n" + if param["type"] == "mace": + ret += "atom_modify map yes\n" + ret += "newton on\n" ret += "box tilt large\n" ret += "read_data %s\n" % conf for ii in range(len(type_map)): @@ -290,6 +304,9 @@ def make_lammps_equi( ret += "dimension 3\n" ret += "boundary p p p\n" ret += "atom_style atomic\n" + if param["type"] == "mace": + ret += "atom_modify map yes\n" + ret += "newton on\n" ret += "box tilt large\n" ret += "read_data %s\n" % conf for ii in range(len(type_map)): @@ -347,6 +364,9 @@ def make_lammps_elastic( ret += "dimension 3\n" ret += "boundary p p p\n" ret += "atom_style atomic\n" + if param["type"] == "mace": + ret += "atom_modify map yes\n" + ret += "newton on\n" ret += "box tilt large\n" ret += "read_data %s\n" % conf for ii in range(len(type_map)): @@ -414,6 +434,9 @@ def make_lammps_press_relax( ret += "dimension 3\n" ret += "boundary p p p\n" ret += "atom_style atomic\n" + if param["type"] == "mace": + ret += "atom_modify map yes\n" + ret += "newton on\n" ret += "box tilt large\n" ret += "read_data %s\n" % conf for ii in range(len(type_map)): diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py index 61eba8c8..f9d0b16a 100644 --- a/apex/op/property_ops.py +++ b/apex/op/property_ops.py @@ -11,6 +11,7 @@ from monty.serialization import dumpfn from apex.utils import recursive_search from apex.core.lib.utils import create_path +from apex.core.calculator import LAMMPS_INTER_TYPE upload_packages.append(__file__) @@ -140,7 +141,7 @@ def execute(self, op_in: OPIO) -> OPIO: inter_param = op_in["inter_param"] task_names = op_in["task_names"] path_to_prop = op_in["path_to_prop"] - calculator = inter_param["type"] + inter_type = inter_param["type"] copy_dir_list_input = [path_to_prop.split('/')[0]] os.chdir(input_all) copy_dir_list = [] @@ -155,7 +156,7 @@ def execute(self, op_in: OPIO) -> OPIO: if not src_path: raise RuntimeError(f'Fail to find input work path after slices!') - if calculator in ['vasp', 'abacus']: + if inter_type in ['vasp', 'abacus']: os.chdir(input_post) for ii in task_names: shutil.copytree(os.path.join(ii, "backward_dir"), ii, dirs_exist_ok=True) @@ -183,15 +184,16 @@ def execute(self, op_in: OPIO) -> OPIO: abs_path_to_prop, ) # remove potential files in each task - if calculator == 'lammps': + if inter_type in LAMMPS_INTER_TYPE: os.chdir(abs_path_to_prop) - inter_files_name = inter_param["model"] + inter_files_name = [] + inter_files_name.extend([inter_param["model"]]) for file in inter_files_name: - cmd = f"for kk in task.*; do cd $kk; rm -f {file}; cd ..; done" + cmd = f"for kk in task.*; do rm -f $kk/{file}; done" subprocess.call(cmd, shell=True) - elif calculator == 'vasp': + elif inter_type == 'vasp': os.chdir(abs_path_to_prop) - cmd = f"for kk in task.*; do cd $kk; rm -f POTCAR; cd ..; done" + cmd = f"for kk in task.*; do rm -f $kk/POTCAR; done" subprocess.call(cmd, shell=True) os.chdir(cwd) diff --git a/apex/op/relaxation_ops.py b/apex/op/relaxation_ops.py index dcaa2b94..c2d1de48 100644 --- a/apex/op/relaxation_ops.py +++ b/apex/op/relaxation_ops.py @@ -113,7 +113,7 @@ def execute(self, op_in: OPIO) -> OPIO: cwd = os.getcwd() param_argv = op_in['param'] inter_param = param_argv["interaction"] - calculator = inter_param["type"] + inter_type = inter_param["type"] conf_list = param_argv["structures"] copy_dir_list_input = [conf.split('/')[0] for conf in conf_list] os.chdir(op_in['input_all']) @@ -128,7 +128,7 @@ def execute(self, op_in: OPIO) -> OPIO: raise RuntimeError(f'Fail to find input work path after slices!') os.chdir(op_in['input_all']) - if calculator in ['vasp', 'abacus']: + if inter_type in ['vasp', 'abacus']: shutil.copytree(op_in['input_post'], './', dirs_exist_ok=True) post_equi(conf_list, inter_param) else: From 131618bb43cc0363f139e3fdecfb0a342af3e1be Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 22 Feb 2024 21:25:53 +0800 Subject: [PATCH 081/123] feat(fix): add MACE type of interation for Lammps.py; fix potential undeleted issue in post OP in property_ops.py --- apex/op/property_ops.py | 15 +++++++++------ tests/test_lammps.py | 1 + 2 files changed, 10 insertions(+), 6 deletions(-) diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py index f9d0b16a..d61cbb34 100644 --- a/apex/op/property_ops.py +++ b/apex/op/property_ops.py @@ -20,6 +20,7 @@ class PropsMake(OP): """ OP class for making calculation tasks (make property) """ + def __init__(self): pass @@ -165,7 +166,7 @@ def execute(self, op_in: OPIO) -> OPIO: shutil.copytree(input_post, './', dirs_exist_ok=True) else: os.chdir(input_all) - #src_path = str(input_post) + str(local_path) + # src_path = str(input_post) + str(local_path) shutil.copytree(src_path, './', dirs_exist_ok=True) if ("cal_setting" in prop_param @@ -187,7 +188,10 @@ def execute(self, op_in: OPIO) -> OPIO: if inter_type in LAMMPS_INTER_TYPE: os.chdir(abs_path_to_prop) inter_files_name = [] - inter_files_name.extend([inter_param["model"]]) + if type(inter_param["model"]) is str: + inter_files_name = [inter_param["model"]] + elif type(inter_param["model"]) is list: + inter_files_name.extend(inter_param["model"]) for file in inter_files_name: cmd = f"for kk in task.*; do rm -f $kk/{file}; done" subprocess.call(cmd, shell=True) @@ -200,13 +204,12 @@ def execute(self, op_in: OPIO) -> OPIO: for ii in copy_dir_list: shutil.copytree(input_all / ii, ii, dirs_exist_ok=True) retrieve_path = [Path(ii) for ii in copy_dir_list] - #out_path = Path(cwd) / 'retrieve_pool' - #os.mkdir(out_path) - #shutil.copytree(input_all / path_to_prop, + # out_path = Path(cwd) / 'retrieve_pool' + # os.mkdir(out_path) + # shutil.copytree(input_all / path_to_prop, # out_path / path_to_prop, dirs_exist_ok=True) op_out = OPIO({ 'retrieve_path': retrieve_path }) return op_out - diff --git a/tests/test_lammps.py b/tests/test_lammps.py index eda0e3c8..16a76ae9 100644 --- a/tests/test_lammps.py +++ b/tests/test_lammps.py @@ -68,6 +68,7 @@ def test_set_inter_type_func(self): def test_set_model_param(self): self.Lammps.set_model_param() model_param = { + "type": "deepmd", "model_name": ["frozen_model.pb"], "param_type": {"Al": 0}, "deepmd_version": "1.1.0", From 92b8275b8e39d8e2ec84a7bd566139f1d2867ea8 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 23 Feb 2024 10:46:27 +0800 Subject: [PATCH 082/123] chore: change download cmd string to retrieve --- README.md | 2 +- apex/main.py | 16 ++++++++-------- apex/{download.py => retrieve.py} | 2 +- 3 files changed, 10 insertions(+), 10 deletions(-) rename apex/{download.py => retrieve.py} (98%) diff --git a/README.md b/README.md index 9a5a37fa..7d5ecaed 100644 --- a/README.md +++ b/README.md @@ -440,7 +440,7 @@ The property test can follow similar approach. Sometimes when automatically results retrieving fails as workflow finished, you may try to obtained completed test results manually by `download` command with specific `workflow ID` provided: ```shell -apex download workflow_id [-w Destination_work_dir] [-c [CONFIG]] +apex retrieve workflow_id [-w Destination_work_dir] [-c [CONFIG]] ``` where the `Destination` argument is defaulted to be `./`, and the `CONFIG` JSON is needed to connect to the remote storage. diff --git a/apex/main.py b/apex/main.py index c3f14f86..bac12495 100644 --- a/apex/main.py +++ b/apex/main.py @@ -8,7 +8,7 @@ from apex.submit import submit_workflow from apex.archive import archive_result from apex.report import report_result -from apex.download import download_results +from apex.retrieve import retrieve_results def parse_args(): @@ -92,20 +92,20 @@ def parse_args(): ########################################## # Retrieve artifacts manually - parser_download = subparsers.add_parser( - "download", + parser_retrieve = subparsers.add_parser( + "retrieve", help="Retrieve results of an workflow with key provided manually", formatter_class=argparse.ArgumentDefaultsHelpFormatter ) - parser_download.add_argument( + parser_retrieve.add_argument( "workflow_id", type=str, help='Workflow ID to be downloaded' ) - parser_download.add_argument( + parser_retrieve.add_argument( "-w", "--work", type=str, default='./', help='destination work directory to be downloaded to' ) - parser_download.add_argument( + parser_retrieve.add_argument( "-c", "--config", type=str, nargs='?', default='./global.json', @@ -210,8 +210,8 @@ def main(): machine_file=args.machine, step=args.step ) - elif args.cmd == 'download': - download_results( + elif args.cmd == 'retrieve': + retrieve_results( workflow_id=args.workflow_id, destination=args.work, config_file=args.config, diff --git a/apex/download.py b/apex/retrieve.py similarity index 98% rename from apex/download.py rename to apex/retrieve.py index 4d8ec152..54d9b28b 100644 --- a/apex/download.py +++ b/apex/retrieve.py @@ -7,7 +7,7 @@ from apex.utils import load_config_file -def download_results( +def retrieve_results( workflow_id, destination, config_file, From ccd27989b63999f35d88d667176d15d3cb827003 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sun, 25 Feb 2024 10:45:52 +0800 Subject: [PATCH 083/123] chore: remove phonoLAMMPS from local dependency in setup.py --- setup.py | 1 - 1 file changed, 1 deletion(-) diff --git a/setup.py b/setup.py index e372860e..a052a5f8 100644 --- a/setup.py +++ b/setup.py @@ -19,7 +19,6 @@ 'pymatgen-analysis-defects>=2023.8.22', "dpdata>=0.2.13", "dpdispatcher", - "phonoLAMMPS", "phonopy", "matplotlib", "plotly", From a43a7ac29681b1e5c338a818ffd491ca99cdd74c Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sun, 25 Feb 2024 10:46:28 +0800 Subject: [PATCH 084/123] feat: remove all potential files in relaxation_ops.py --- apex/op/relaxation_ops.py | 17 +++++++++++++++-- 1 file changed, 15 insertions(+), 2 deletions(-) diff --git a/apex/op/relaxation_ops.py b/apex/op/relaxation_ops.py index c2d1de48..c3c4a4f5 100644 --- a/apex/op/relaxation_ops.py +++ b/apex/op/relaxation_ops.py @@ -8,7 +8,7 @@ Artifact, upload_packages ) - +from apex.core.calculator import LAMMPS_INTER_TYPE from apex.utils import recursive_search upload_packages.append(__file__) @@ -140,8 +140,21 @@ def execute(self, op_in: OPIO) -> OPIO: conf_dirs.extend(glob.glob(conf)) conf_dirs = list(set(conf_dirs)) conf_dirs.sort() + + # remove potential files + inter_files_name = [] + if inter_type in LAMMPS_INTER_TYPE: + if type(inter_param["model"]) is str: + inter_files_name = [inter_param["model"]] + elif type(inter_param["model"]) is list: + inter_files_name.extend(inter_param["model"]) + elif inter_type == 'vasp': + inter_files_name = ['POTCAR'] + for ii in conf_dirs: - cmd = 'rm *.pb' + cmd = 'rm -f' + for jj in inter_files_name: + cmd += f' {jj}' os.chdir(ii) subprocess.call(cmd, shell=True) os.chdir(op_in['input_all']) From ca2408b7284d3b8b115a8671b844c9d0ba7ab45d Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 26 Feb 2024 11:18:28 +0800 Subject: [PATCH 085/123] fix: detour mismatch issue of lammps minimization output with deepmd-kit version higher than 2.1.5 --- apex/core/calculator/lib/lammps_utils.py | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/apex/core/calculator/lib/lammps_utils.py b/apex/core/calculator/lib/lammps_utils.py index a17c5285..7c3484cc 100644 --- a/apex/core/calculator/lib/lammps_utils.py +++ b/apex/core/calculator/lib/lammps_utils.py @@ -298,6 +298,9 @@ def make_lammps_equi( """ make lammps input for equilibritation """ + deepmd_version = param.get("deepmd_version", None) + if deepmd_version: + split_v = deepmd_version.split('.') ret = "" ret += "clear\n" ret += "units metal\n" @@ -322,10 +325,13 @@ def make_lammps_equi( ret += "min_style cg\n" if change_box: ret += "fix 1 all box/relax iso 0.0 \n" - ret += "minimize %e %e %d %d\n" % (etol, ftol, maxiter, maxeval) - ret += "fix 1 all box/relax aniso 0.0 \n" - ret += "minimize %e %e %d %d\n" % (etol, ftol, maxiter, maxeval) - ret += "fix 1 all box/relax tri 0.0 \n" + if deepmd_version and int(split_v[0]) >= 2 and int(split_v[1]) >= 1 and int(split_v[2]) >= 5: + pass + else: + ret += "minimize %e %e %d %d\n" % (etol, ftol, maxiter, maxeval) + ret += "fix 1 all box/relax aniso 0.0 \n" + ret += "minimize %e %e %d %d\n" % (etol, ftol, maxiter, maxeval) + ret += "fix 1 all box/relax tri 0.0 \n" ret += "minimize %e %e %d %d\n" % (etol, ftol, maxiter, maxeval) ret += "variable N equal count(all)\n" ret += "variable V equal vol\n" From 74c4f28f1d1ac5551f1cb5be12553154c9654ed0 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 26 Feb 2024 16:28:39 +0800 Subject: [PATCH 086/123] feat: support customized tag for all_result.json in report.py --- apex/report.py | 13 ++++++++++--- 1 file changed, 10 insertions(+), 3 deletions(-) diff --git a/apex/report.py b/apex/report.py index 25d45e97..7bd3a066 100644 --- a/apex/report.py +++ b/apex/report.py @@ -7,11 +7,18 @@ from apex.reporter.DashReportApp import DashReportApp -def simplify_dataset(orig_dataset: dict) -> dict: +def tag_dataset(orig_dataset: dict) -> dict: orig_work_path_list = [k for k in orig_dataset.keys()] simplified_path_dict = simplify_paths(orig_work_path_list) simplified_dataset = {simplified_path_dict[k]: v for k, v in orig_dataset.items()} - return simplified_dataset + # replace data id with tag specified in the dataset if exists + tagged_dataset = {} + for k, v in simplified_dataset.items(): + if tag := v.pop('tag', None): + tagged_dataset[tag] = v + else: + tagged_dataset[k] = v + return tagged_dataset def report_local(input_path_list): @@ -49,7 +56,7 @@ def report_local(input_path_list): all_data_dict[workdir_id] = data_dict # simplify the work path key for all datasets - simplified_dataset = simplify_dataset(all_data_dict) + simplified_dataset = tag_dataset(all_data_dict) DashReportApp(datasets=simplified_dataset).run(debug=True, use_reloader=True) From 334fa13e56503e8cb15ed53ce90d65f794d357b4 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 26 Feb 2024 19:30:26 +0800 Subject: [PATCH 087/123] fix: fix bug of relaxation json provided only submission in submit.py --- apex/submit.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/submit.py b/apex/submit.py index 8bf52f3d..bf552168 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -42,7 +42,6 @@ def pack_upload_dir( prop_confs = prop_param.get("structures", []) if prop_param else [] confs = relax_confs + prop_confs assert len(confs) > 0, "No configuration path indicated!" - property_list = prop_param["properties"] conf_dirs = [] for conf in confs: conf_dirs.extend(glob.glob(conf)) @@ -51,6 +50,7 @@ def pack_upload_dir( refine_init_name_list = [] # backup all existing property work directories if flow_type in ['props', 'joint']: + property_list = prop_param["properties"] for ii in conf_dirs: sepline(ch=ii, screen=True) for jj in property_list: From f671534ba330698802a19b724c920eb11ded89bd Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Mon, 26 Feb 2024 20:36:52 +0800 Subject: [PATCH 088/123] chore: change webbrowser.open_new to webbrowser.open in DashReportApp.py --- apex/reporter/DashReportApp.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index 2fc83d71..9d94cc5f 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -347,7 +347,7 @@ def run(self, **kwargs): @staticmethod def open_webpage(): - webbrowser.open_new('http://127.0.0.1:8050/') + webbrowser.open('http://127.0.0.1:8050/') if __name__ == "__main__": From 2bd3a87445204662c0e889c9dbdd35b0dfd5222d Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 27 Feb 2024 12:52:58 +0800 Subject: [PATCH 089/123] fix: clean potential files under configuration directories when do post property in property_ops.py --- apex/op/property_ops.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py index d61cbb34..6a4fa1fa 100644 --- a/apex/op/property_ops.py +++ b/apex/op/property_ops.py @@ -193,10 +193,14 @@ def execute(self, op_in: OPIO) -> OPIO: elif type(inter_param["model"]) is list: inter_files_name.extend(inter_param["model"]) for file in inter_files_name: + cmd = f"rm -f ../{file}" + subprocess.call(cmd, shell=True) cmd = f"for kk in task.*; do rm -f $kk/{file}; done" subprocess.call(cmd, shell=True) elif inter_type == 'vasp': os.chdir(abs_path_to_prop) + cmd = "rm -f ../POTCAR" + subprocess.call(cmd, shell=True) cmd = f"for kk in task.*; do rm -f $kk/POTCAR; done" subprocess.call(cmd, shell=True) From c739d4f0ebd9a2f229ac7492212fa00d05d17b56 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Tue, 27 Feb 2024 13:44:29 +0800 Subject: [PATCH 090/123] chore: revise phonon label position in property_report.py --- apex/reporter/property_report.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index a67c3a20..b708c39d 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -529,7 +529,7 @@ def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: # add label annotations.append(go.layout.Annotation( x=x_label[1], - y=2.08, + y=1.08, xref="x", yref="paper", text=x_label[0], # label text From 8c531df2f246c24f5b093684bb2315ec07099c49 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 29 Feb 2024 20:30:15 +0800 Subject: [PATCH 091/123] chore: revise confusing codes --- apex/config.py | 2 +- apex/reporter/DashReportApp.py | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/apex/config.py b/apex/config.py index abe92038..fbd9ee16 100644 --- a/apex/config.py +++ b/apex/config.py @@ -18,7 +18,7 @@ class Config: mode: str = 'default' debug_copy_method: str = "copy" debug_pool_workers: int = 1 - debug_workdir: str = '.' + debug_workdir: str = None # dflow s3 config dflow_s3_config: dict = None diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index 9d94cc5f..e5308c9a 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -15,9 +15,9 @@ UI_FRONTSIZE = 18 PLOT_FRONTSIZE = 18 LINE_SIZE = 2 -MARKER_SIZE = 5 -REF_LINE_SIZE = 3 -REF_MARKER_SIZE = 8 +MARKER_SIZE = 6 +REF_LINE_SIZE = 4 +REF_MARKER_SIZE = 9 def return_prop_class(prop_type: str): From 533f8904cfc7ae25d4094d81ebc0f6768f999a45 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sat, 2 Mar 2024 14:29:27 +0800 Subject: [PATCH 092/123] Change!: change 'test' cmd to 'run' chore: house cleaning --- README.md | 12 ++++---- apex/archive.py | 39 +++++++++++++++++++------ apex/main.py | 56 ++++++++++++++++++------------------ apex/report.py | 12 +++++--- apex/retrieve.py | 19 ++++++++---- apex/{run_step.py => run.py} | 22 +++++++++----- apex/submit.py | 36 ++++++++++++++++------- apex/utils.py | 8 +++--- 8 files changed, 131 insertions(+), 73 deletions(-) rename apex/{run_step.py => run.py} (83%) diff --git a/README.md b/README.md index 7d5ecaed..279e482c 100644 --- a/README.md +++ b/README.md @@ -32,7 +32,7 @@ - [3.1.2.7. Phonon Spectrum](#3127-phonon-spectrum) - [3.2. Command](#32-command) - [3.2.1. Workflow Submission](#321-workflow-submission) - - [3.2.2. Single-Step Test](#322-single-step-test) + - [3.2.2. Run Single-Step Locally](#322-run-single-step-locally) - [3.2.3. Retrieve Results Manually](#323-retrieve-results-manually) - [3.2.4. Archive Test Results](#324-archive-test-results) - [3.2.5. Results Visualization Report](#325-results-visualization-report) @@ -386,15 +386,15 @@ apex submit param_relax.json param_props.json -c ./global_bohrium.json -w 'dp_de ``` if no config JSON and work directory is specified, `./global.json` and `./` will be passed as default values respectively. -#### 3.2.2. Single-Step Test -APEX also provides a **single-step test mode**, which can run `Make` `run` and `Post` step individually under local enviornment. **Please note that one needs to run command under the work directory in this mode.** User can invoke them by format of `apex test [-h] [-m [MACHINE]] parameter {make_relax,run_relax,post_relax,make_props,run_props,post_props}` (Run `apex test -h` for help). Here is a example to do relaxation in this mode: +#### 3.2.2. Run Single-Step Locally +APEX also provides a **single-step test mode**, which can run `Make` `run` and `Post` step individually under local enviornment. **Please note that one needs to run command under the work directory in this mode.** User can invoke them by format of `apex run [-h] [-c [CONFIG]] parameter {make_relax,run_relax,post_relax,make_props,run_props,post_props}` (Run `apex run -h` for help). Here is a example to do relaxation in this mode: 1. Firstly, generate relaxation tasks by ```shell - apex test param_relax.json make_relax + apex run param_relax.json make_relax ``` 2. Then dispatch tasks by ```shell - apex test param_relax.json run_relax -m machine.json + apex run param_relax.json run_relax -c machine.json ``` where `machine.json` is a JSON file to define dispatch method, containing `machine`, `resources`, `task` dictionaries and `run_command` as listed in [DPDispatcher’s documentation](https://docs.deepmodeling.com/projects/dpdispatcher/en/latest/index.html). Here is an example to submit tasks to a [Slurm](https://slurm.schedmd.com) managed remote HPC: ```json @@ -432,7 +432,7 @@ APEX also provides a **single-step test mode**, which can run `Make` `run` and ` ``` 3. Finally, as all tasks are finished, post-process by ```shell - apex test param_relax.json post_relax + apex run param_relax.json post_relax ``` The property test can follow similar approach. diff --git a/apex/archive.py b/apex/archive.py index 2fffb44e..3143c8f6 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -203,17 +203,15 @@ def archive2db_from_json(config, json_file): def archive_result( - parameter, - config_file, - work_dir, - user_flow_type, + parameters: list[os.PathLike], + config_dict: dict, + work_dir: list[os.PathLike], + indicated_flow_type: str, database_type, method, archive_tasks, is_result ): - print('-------Archive result Mode-------') - config_dict = load_config_file(config_file) global_config = Config(**config_dict) # re-specify args if database_type: @@ -227,14 +225,17 @@ def archive_result( # archive local results json file json_file_list = [] # Parameter here stands for json files that store test results and be archived directly - for ii in parameter: + for ii in parameters: glob_list = glob.glob(os.path.abspath(ii)) json_file_list.extend(glob_list) json_file_list.sort() for ii in json_file_list: archive2db_from_json(global_config, ii) else: - _, _, flow_type, relax_param, props_param = judge_flow(parameter, user_flow_type) + _, _, flow_type, relax_param, props_param = judge_flow( + [loadfn(jj) for jj in parameters], + indicated_flow_type + ) # archive work directories work_dir_list = [] for ii in work_dir: @@ -244,4 +245,26 @@ def archive_result( for ii in work_dir_list: archive_workdir(relax_param, props_param, global_config, ii, flow_type) + +def archive_from_args( + parameters: list[os.PathLike], + config_file: os.PathLike, + work_dirs: list[os.PathLike], + indicated_flow_type: str, + database_type, + method, + archive_tasks, + is_result +): + print('-------Archive result Mode-------') + archive_result( + parameters=parameters, + config_dict=load_config_file(config_file), + work_dir=work_dirs, + indicated_flow_type=indicated_flow_type, + database_type=database_type, + method=method, + archive_tasks=archive_tasks, + is_result=is_result + ) print('Complete!') diff --git a/apex/main.py b/apex/main.py index bac12495..6e151708 100644 --- a/apex/main.py +++ b/apex/main.py @@ -4,11 +4,11 @@ header, __version__, ) -from apex.run_step import run_step -from apex.submit import submit_workflow -from apex.archive import archive_result -from apex.report import report_result -from apex.retrieve import retrieve_results +from apex.run import run_step_from_args +from apex.submit import submit_from_args +from apex.archive import archive_from_args +from apex.report import report_from_args +from apex.retrieve import retrieve_from_args def parse_args(): @@ -62,17 +62,17 @@ def parse_args(): ) ########################################## - # Single step debug test - parser_test = subparsers.add_parser( - "test", - help="Single step local test mode", + # Run single step locally + parser_run = subparsers.add_parser( + "run", + help="Run single step locally mode", formatter_class=argparse.ArgumentDefaultsHelpFormatter ) - parser_test.add_argument( - "parameter", type=str, nargs=1, + parser_run.add_argument( + "parameter", type=str, help='Json file to indicate calculation parameters' ) - parser_test.add_argument( + parser_run.add_argument( "step", type=str, choices=[ @@ -83,8 +83,8 @@ def parse_args(): "(make_relax | run_relax | post_relax |" " make_props | run_props | post_props)" ) - parser_test.add_argument( - "-m", "--machine", + parser_run.add_argument( + "-c", "--config", type=str, nargs='?', default='./global.json', help="The json file to config the dpdispatcher", @@ -120,7 +120,7 @@ def parse_args(): formatter_class=argparse.ArgumentDefaultsHelpFormatter ) parser_archive.add_argument( - "parameter", type=str, nargs='+', + "json", type=str, nargs='+', help='Json files to indicate calculation parameters ' 'or result json files that will be directly archived to database when -r flag is raised' ) @@ -197,38 +197,38 @@ def main(): parser, args = parse_args() header() if args.cmd == 'submit': - submit_workflow( - parameter=args.parameter, + submit_from_args( + parameters=args.parameter, config_file=args.config, - work_dir=args.work, - user_flow_type=args.flow, + work_dirs=args.work, + indicated_flow_type=args.flow, is_debug=args.debug ) - elif args.cmd == 'test': - run_step( + elif args.cmd == 'run': + run_step_from_args( parameter=args.parameter, - machine_file=args.machine, + machine_file=args.config, step=args.step ) elif args.cmd == 'retrieve': - retrieve_results( + retrieve_from_args( workflow_id=args.workflow_id, destination=args.work, config_file=args.config, ) elif args.cmd == 'archive': - archive_result( - parameter=args.parameter, + archive_from_args( + parameters=args.json, config_file=args.config, - work_dir=args.work, - user_flow_type=args.flow, + work_dirs=args.work, + indicated_flow_type=args.flow, database_type=args.database, method=args.method, archive_tasks=args.tasks, is_result=args.result ) elif args.cmd == 'report': - report_result( + report_from_args( config_file=args.config, path_list=args.work, ) diff --git a/apex/report.py b/apex/report.py index 7bd3a066..390ddb71 100644 --- a/apex/report.py +++ b/apex/report.py @@ -60,11 +60,15 @@ def report_local(input_path_list): DashReportApp(datasets=simplified_dataset).run(debug=True, use_reloader=True) -def report_result(config_file, path_list): - print('-------Report Visualization Mode-------') - config_dict = load_config_file(config_file) +def report_result(config_dict: dict, path_list: list[os.PathLike]): config = Config(**config_dict) - report_local(path_list) + +def report_from_args(config_file, path_list): + print('-------Report Visualization Mode-------') + report_result( + config_dict=load_config_file(config_file), + path_list=path_list + ) print('Complete!') diff --git a/apex/retrieve.py b/apex/retrieve.py index 54d9b28b..fb939c95 100644 --- a/apex/retrieve.py +++ b/apex/retrieve.py @@ -1,4 +1,6 @@ import logging +import os + from dflow import ( Workflow, download_artifact @@ -8,12 +10,10 @@ def retrieve_results( - workflow_id, - destination, - config_file, + workflow_id: str, + destination: os.PathLike, + config_dict: dict, ): - print('-------Retrieve Results-------') - config_dict = load_config_file(config_file) # config dflow_config and s3_config wf_config = Config(**config_dict) wf_config.config_dflow(wf_config.dflow_config_dict) @@ -39,4 +39,13 @@ def retrieve_results( else: logging.warning(f"Step {key} with status: {step['phase']} will be skipping...({task_left} more left)") + +def retrieve_from_args(workflow_id, destination, config_file): + print('-------Retrieve Results-------') + retrieve_results( + workflow_id=workflow_id, + destination=destination, + config_dict=load_config_file(config_file) + ) print('Completed!') + diff --git a/apex/run_step.py b/apex/run.py similarity index 83% rename from apex/run_step.py rename to apex/run.py index 4f4e2863..66934beb 100644 --- a/apex/run_step.py +++ b/apex/run.py @@ -4,9 +4,7 @@ from apex.utils import get_flow_type, return_prop_list -def run_step(parameter, step, machine_file=None): - print('-------Singel Step Local Debug Mode--------') - param_dict = loadfn(parameter[0]) +def run_step(param_dict: dict, step: str, machine_dict: dict = None): # check input args json_type = get_flow_type(param_dict) mismatch1 = step in ['make_relax', 'run_relax', 'post_relax'] and json_type == 'props' @@ -24,14 +22,14 @@ def run_step(parameter, step, machine_file=None): make_equi(structures, inter_parameter, param) elif step == 'run_relax': print('Run relaxation tasks locally...') - if not machine_file: + if not machine_dict: raise RuntimeWarning( 'Miss configuration file for dpdispatcher (indicate by optional args -c).' 'Jobs will be running on the local shell.' ) mdata = {} else: - mdata = loadfn(machine_file) + mdata = machine_dict run_equi(structures, inter_parameter, mdata) else: print('Posting relaxation results locally...') @@ -44,15 +42,25 @@ def run_step(parameter, step, machine_file=None): make_property(structures, inter_parameter, param) elif step == 'run_props': print('Run property tasks locally...') - if not machine_file: + if not machine_dict: raise RuntimeWarning( 'Miss configuration file for dpdispatcher (indicate by optional args -c).' 'Jobs will be running on the local shell.' ) mdata = {} else: - mdata = loadfn(machine_file) + mdata = machine_dict run_property(structures, inter_parameter, param, mdata) else: print('Posting property results locally...') post_property(structures, inter_parameter, param) + + +def run_step_from_args(parameter: str, step: str, machine_file: str = None): + print('-------Singel Step Local Debug Mode--------') + run_step( + param_dict=loadfn(parameter), + step=step, + machine_dict=loadfn(machine_file) if machine_file else None + ) + print('Completed!') diff --git a/apex/submit.py b/apex/submit.py index bf552168..6ad34f51 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -5,6 +5,7 @@ import tempfile import logging from multiprocessing import Pool +from monty.serialization import loadfn import apex import dpdata @@ -25,7 +26,6 @@ ) -@json2dict def pack_upload_dir( work_dir: os.PathLike, upload_dir: os.PathLike, @@ -153,15 +153,13 @@ def submit( def submit_workflow( - parameter, - config_file, - work_dir, - user_flow_type, - is_debug=False, - labels=None + parameter_dicts: list[dict], + config_dict: dict, + work_dirs: list[os.PathLike], + indicated_flow_type: str, + is_debug=False, + labels=None ): - print('-------Submit Workflow Mode-------') - config_dict = load_config_file(config_file) # config dflow_config and s3_config wf_config = Config(**config_dict) wf_config.config_dflow(wf_config.dflow_config_dict) @@ -176,7 +174,7 @@ def submit_workflow( # judge basic flow info from user indicated parameter files (run_op, calculator, flow_type, - relax_param, props_param) = judge_flow(parameter, user_flow_type) + relax_param, props_param) = judge_flow(parameter_dicts, indicated_flow_type) print(f'Running APEX calculation via {calculator}') print(f'Submitting {flow_type} workflow...') make_image = wf_config.basic_config_dict["apex_image_name"] @@ -212,7 +210,7 @@ def submit_workflow( ) # submit the workflows work_dir_list = [] - for ii in work_dir: + for ii in work_dirs: glob_list = glob.glob(os.path.abspath(ii)) work_dir_list.extend(glob_list) work_dir_list.sort() @@ -249,4 +247,20 @@ def submit_workflow( else: raise NotADirectoryError('Empty work directory indicated, please check your argument') + +def submit_from_args( + parameters: list[os.PathLike], + config_file: os.PathLike, + work_dirs: list[os.PathLike], + indicated_flow_type: str, + is_debug=False, +): + print('-------Submit Workflow Mode-------') + submit_workflow( + parameter_dicts=[loadfn(jj) for jj in parameters], + config_dict=load_config_file(config_file), + work_dirs=work_dirs, + indicated_flow_type=indicated_flow_type, + is_debug=is_debug, + ) print('Completed!') diff --git a/apex/utils.py b/apex/utils.py index ec8e5323..61f61a10 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -90,7 +90,7 @@ def is_json_file(filename): return False -def load_config_file(config_file: str) -> dict: +def load_config_file(config_file: os.PathLike) -> dict: try: config_dict = loadfn(config_file) except FileNotFoundError: @@ -180,12 +180,12 @@ def get_task_type(d: dict) -> (str, Type[OP]): return task_type, run_op -def judge_flow(parameter, specify) -> (Type[OP], str, str, dict, dict): +def judge_flow(parameter: list[dict], specify: str) -> (Type[OP], str, str, dict, dict): # identify type of flow and input parameter file num_args = len(parameter) if num_args == 1: - task, run_op = get_task_type(loadfn(parameter[0])) - flow = get_flow_type(loadfn(parameter[0])) + task, run_op = get_task_type(parameter[0]) + flow = get_flow_type(parameter[0]) task_type = task if flow == 'relax': flow_type = 'relax' From 095c371bc52afb9db509a58a2d342f38320220df Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sat, 2 Mar 2024 14:34:39 +0800 Subject: [PATCH 093/123] change: remove python3.8 from test list in main.yml --- .github/workflows/main.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index 0c16a344..74de54d6 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -9,7 +9,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: ["3.8", "3.9", "3.10"] + python-version: ["3.9", "3.10"] steps: - uses: actions/checkout@master From d30dfe9a430bf6dcaa527f0fff34292d78d92435 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Wed, 6 Mar 2024 14:36:24 +0800 Subject: [PATCH 094/123] fix: fix unnecessary config file FileNotFoundError for run.py --- apex/run.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/apex/run.py b/apex/run.py index 66934beb..3de05b1e 100644 --- a/apex/run.py +++ b/apex/run.py @@ -1,7 +1,9 @@ +import os + from monty.serialization import loadfn from apex.core.common_equi import (make_equi, run_equi, post_equi) from apex.core.common_prop import (make_property, run_property, post_property) -from apex.utils import get_flow_type, return_prop_list +from apex.utils import get_flow_type, load_config_file def run_step(param_dict: dict, step: str, machine_dict: dict = None): @@ -56,11 +58,11 @@ def run_step(param_dict: dict, step: str, machine_dict: dict = None): post_property(structures, inter_parameter, param) -def run_step_from_args(parameter: str, step: str, machine_file: str = None): +def run_step_from_args(parameter: str, step: str, machine_file: os.PathLike = None): print('-------Singel Step Local Debug Mode--------') run_step( param_dict=loadfn(parameter), step=step, - machine_dict=loadfn(machine_file) if machine_file else None + machine_dict=load_config_file(machine_file) ) print('Completed!') From bbae84df53f5f36473240efdd7e25eb83a44fe6c Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Wed, 6 Mar 2024 23:48:47 +0800 Subject: [PATCH 095/123] fix: fix bug of SameFileError of copy POSCAR-unit in run mode of post in Phonon.py --- apex/core/property/Phonon.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index 6dc02bf2..49befd0e 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -545,7 +545,8 @@ def _compute_lower(self, output_file, all_tasks, all_res): elif self.inter_param["type"] == 'vasp': shutil.copyfile("task.000000/band.conf", "band.conf") - shutil.copyfile("task.000000/POSCAR-unitcell", "POSCAR-unitcell") + if not os.path.samefile("task.000000/POSCAR-unitcell", "POSCAR-unitcell"): + shutil.copyfile("task.000000/POSCAR-unitcell", "POSCAR-unitcell") if self.approach == "linear": os.chdir(all_tasks[0]) From eb81c3cd0ac347c7f2effd2ac2f933551fa66b4e Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 7 Mar 2024 10:22:09 +0800 Subject: [PATCH 096/123] fix: fix bug of single step run not retrieve of vasprun.xml during phonon calculation --- apex/core/calculator/VASP.py | 5 ++++- apex/core/common_prop.py | 2 +- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/apex/core/calculator/VASP.py b/apex/core/calculator/VASP.py index 4443357b..f19b0815 100644 --- a/apex/core/calculator/VASP.py +++ b/apex/core/calculator/VASP.py @@ -261,5 +261,8 @@ def forward_common_files(self, property_type="relaxation"): return ["INCAR", "POTCAR"] def backward_files(self, property_type="relaxation"): - return ["OUTCAR", "outlog", "CONTCAR", "OSZICAR", "XDATCAR"] + if property_type == "phonon": + return ["OUTCAR", "outlog", "CONTCAR", "OSZICAR", "XDATCAR", "vasprun.xml"] + else: + return ["OUTCAR", "outlog", "CONTCAR", "OSZICAR", "XDATCAR"] diff --git a/apex/core/common_prop.py b/apex/core/common_prop.py index 238ab843..50a4953e 100644 --- a/apex/core/common_prop.py +++ b/apex/core/common_prop.py @@ -171,7 +171,7 @@ def run_property(confs, inter_param, property_list, mdata): forward_common_files = virtual_calculator.forward_common_files( property_type ) - backward_files = virtual_calculator.backward_files(property_type) + backward_files = virtual_calculator.backward_files(property_type, property_type) # backward_files += logs # ... task_type = get_task_type({"interaction": inter_param}) From ed1c5a7e7b4f99a7324ab7c9b6abd77c52ed0ac9 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 7 Mar 2024 11:07:07 +0800 Subject: [PATCH 097/123] fix: fix bug of single step run not retrieve of vasprun.xml during phonon calculation --- apex/core/common_prop.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/core/common_prop.py b/apex/core/common_prop.py index 50a4953e..238ab843 100644 --- a/apex/core/common_prop.py +++ b/apex/core/common_prop.py @@ -171,7 +171,7 @@ def run_property(confs, inter_param, property_list, mdata): forward_common_files = virtual_calculator.forward_common_files( property_type ) - backward_files = virtual_calculator.backward_files(property_type, property_type) + backward_files = virtual_calculator.backward_files(property_type) # backward_files += logs # ... task_type = get_task_type({"interaction": inter_param}) From 54c9b0e858f2a9a0880c9f0e8eb7e665ce4fb8c6 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 7 Mar 2024 14:35:00 +0800 Subject: [PATCH 098/123] fix: fix bug of single step run not retrieve of FORCE_CONSTANTS during phonon calculation --- apex/core/calculator/Lammps.py | 5 ++++- apex/core/lib/util.py | 5 ++--- setup.py | 2 +- 3 files changed, 7 insertions(+), 5 deletions(-) diff --git a/apex/core/calculator/Lammps.py b/apex/core/calculator/Lammps.py index 42c39cce..d68fd56e 100644 --- a/apex/core/calculator/Lammps.py +++ b/apex/core/calculator/Lammps.py @@ -561,5 +561,8 @@ def forward_common_files(self, property_type="relaxation"): return [os.path.basename(self.model)] def backward_files(self, property_type="relaxation"): - return ["log.lammps", "outlog", "dump.relax"] + if property_type == "phonon": + return ["outlog", "FORCE_CONSTANTS"] + else: + return ["log.lammps", "outlog", "dump.relax"] diff --git a/apex/core/lib/util.py b/apex/core/lib/util.py index 32831dc8..9f8173f7 100644 --- a/apex/core/lib/util.py +++ b/apex/core/lib/util.py @@ -6,12 +6,11 @@ #from dpgen import dlog from apex.core.calculator.lib import abacus_utils, lammps_utils, vasp_utils +from apex.core.calculator import LAMMPS_INTER_TYPE as lammps_task_type from apex.core.lib.utils import cmd_append_log from dflow.python import upload_packages upload_packages.append(__file__) -lammps_task_type = ["deepmd", "meam", "eam_fs", "eam_alloy"] # 06/13 revised - def voigt_to_stress(inpt): ret = np.zeros((3, 3)) @@ -102,7 +101,7 @@ def collect_task(all_task, task_type): check_finished = vasp_utils.check_finished elif task_type in lammps_task_type: output_file = "log.lammps" - check_finished = lammps_task_type.check_finished + check_finished = lammps_utils.check_finished elif task_type == "abacus": output_file = "OUT.ABACUS/running_relax.log" check_finished = abacus_utils.check_finished diff --git a/setup.py b/setup.py index a052a5f8..e3811115 100644 --- a/setup.py +++ b/setup.py @@ -19,7 +19,7 @@ 'pymatgen-analysis-defects>=2023.8.22', "dpdata>=0.2.13", "dpdispatcher", - "phonopy", + "phonopy>=2.21.2", "matplotlib", "plotly", "dash", From c542eb6c57115f70afe660549f3d6c2b7069e7dc Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 7 Mar 2024 14:53:40 +0800 Subject: [PATCH 099/123] chore: Update README.md --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 279e482c..ce631baf 100644 --- a/README.md +++ b/README.md @@ -475,6 +475,7 @@ This mode can also result archive to **NoSQL** database. We currently support tw | dynamodb_config | Dict | None | Complete parameter dictionary for [boto3 session](https://boto3.amazonaws.com/v1/documentation/api/latest/reference/core/session.html#boto3.session.Session.resource) | #### 3.2.5. Results Visualization Report +Note that this mode **only** runs on computer with **interactive UI** frontend. In this mode, APEX will create a comprehensive and interactive results visualization report according to `all_result.json` within indicated work directories. This is achieved through [Dash APP](https://dash.plotly.com). You can invoke the report app simply under target work directory by: ```shell apex report From a43a87695ce4c636b5337f413f74e328865a1a4e Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 15 Mar 2024 17:43:28 +0800 Subject: [PATCH 100/123] fix dependencies --- apex/reporter/DashReportApp.py | 2 -- setup.py | 18 ++++++++---------- 2 files changed, 8 insertions(+), 12 deletions(-) diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index e5308c9a..77596449 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -1,9 +1,7 @@ -import logging import dash from dash import dcc, html, State from dash.dependencies import Input, Output import dash_bootstrap_components as dbc -from dash_bootstrap_templates import load_figure_template import plotly.graph_objects as go import webbrowser from threading import Timer diff --git a/setup.py b/setup.py index e3811115..81cb16de 100644 --- a/setup.py +++ b/setup.py @@ -14,19 +14,17 @@ url="https://github.com/deepmodeling/APEX.git", packages=setuptools.find_packages(), install_requires=[ - "pydflow>=1.7.83", - "pymatgen>=2023.8.10", - 'pymatgen-analysis-defects>=2023.8.22', - "dpdata>=0.2.13", - "dpdispatcher", - "phonopy>=2.21.2", - "matplotlib", + "pydflow==1.8.54", + "pymatgen==2024.3.1", + 'pymatgen-analysis-defects==2024.2.24', + "dpdata==0.2.17", + "dpdispatcher==0.6.4", + "phonopy==2.21.2", + "seekpath==2.1.0", + "fpop==0.0.7", "plotly", "dash", "dash_bootstrap_components", - "dash_bootstrap_templates", - "seekpath", - "fpop>=0.0.7", "boto3", "pymongo" ], From d6ce9a83599df482a41c0aac363c9a0154482ba3 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 15 Mar 2024 18:44:45 +0800 Subject: [PATCH 101/123] revise dependencies --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index 81cb16de..e7121009 100644 --- a/setup.py +++ b/setup.py @@ -15,7 +15,7 @@ packages=setuptools.find_packages(), install_requires=[ "pydflow==1.8.54", - "pymatgen==2024.3.1", + "pymatgen==2024.2.23", 'pymatgen-analysis-defects==2024.2.24', "dpdata==0.2.17", "dpdispatcher==0.6.4", From 1964e0939536be38c207561e4cacd2660581ec54 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 15 Mar 2024 18:51:57 +0800 Subject: [PATCH 102/123] revise dependencies --- setup.py | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/setup.py b/setup.py index e7121009..9cb7cadc 100644 --- a/setup.py +++ b/setup.py @@ -14,17 +14,17 @@ url="https://github.com/deepmodeling/APEX.git", packages=setuptools.find_packages(), install_requires=[ - "pydflow==1.8.54", - "pymatgen==2024.2.23", - 'pymatgen-analysis-defects==2024.2.24', - "dpdata==0.2.17", - "dpdispatcher==0.6.4", - "phonopy==2.21.2", - "seekpath==2.1.0", - "fpop==0.0.7", + "pydflow>=1.7.83", + "pymatgen>=2023.8.10", + 'pymatgen-analysis-defects>=2023.8.22', + "dpdata>=0.2.13", + "dpdispatcher", + "phonopy", "plotly", "dash", "dash_bootstrap_components", + "seekpath", + "fpop>=0.0.7", "boto3", "pymongo" ], From 5a0d08c554c7b44cc13e4bdd161395f87c275a6c Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 15 Mar 2024 19:39:23 +0800 Subject: [PATCH 103/123] revise python dependencies to >=3.8 --- .github/workflows/main.yml | 2 +- apex/submit.py | 4 ++-- apex/utils.py | 4 ++-- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index 74de54d6..0c16a344 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -9,7 +9,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: ["3.9", "3.10"] + python-version: ["3.8", "3.9", "3.10"] steps: - uses: actions/checkout@master diff --git a/apex/submit.py b/apex/submit.py index 6ad34f51..6b2af661 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -153,9 +153,9 @@ def submit( def submit_workflow( - parameter_dicts: list[dict], + parameter_dicts: list, config_dict: dict, - work_dirs: list[os.PathLike], + work_dirs: list, indicated_flow_type: str, is_debug=False, labels=None diff --git a/apex/utils.py b/apex/utils.py index 61f61a10..02549b6f 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -163,7 +163,7 @@ def get_flow_type(d: dict) -> str: return flow_type -def get_task_type(d: dict) -> (str, Type[OP]): +def get_task_type(d: dict): interaction_type = d['interaction']['type'] if interaction_type == 'vasp': task_type = 'vasp' @@ -180,7 +180,7 @@ def get_task_type(d: dict) -> (str, Type[OP]): return task_type, run_op -def judge_flow(parameter: list[dict], specify: str) -> (Type[OP], str, str, dict, dict): +def judge_flow(parameter: list, specify: str): # identify type of flow and input parameter file num_args = len(parameter) if num_args == 1: From dabc7c4ee894fcbea26f73d4feb4c16e63a8cd25 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 15 Mar 2024 19:45:32 +0800 Subject: [PATCH 104/123] revise python dependencies to >=3.8 --- apex/archive.py | 4 ++-- apex/submit.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/apex/archive.py b/apex/archive.py index 3143c8f6..b0bc508d 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -203,9 +203,9 @@ def archive2db_from_json(config, json_file): def archive_result( - parameters: list[os.PathLike], + parameters: list, config_dict: dict, - work_dir: list[os.PathLike], + work_dir: list, indicated_flow_type: str, database_type, method, diff --git a/apex/submit.py b/apex/submit.py index 6b2af661..1e62a45d 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -249,9 +249,9 @@ def submit_workflow( def submit_from_args( - parameters: list[os.PathLike], + parameters: list, config_file: os.PathLike, - work_dirs: list[os.PathLike], + work_dirs: list, indicated_flow_type: str, is_debug=False, ): From fcee0b5c780a8aa38dade27c6bc85893e55b0ace Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 15 Mar 2024 19:48:50 +0800 Subject: [PATCH 105/123] revise python dependencies to >=3.8 --- apex/archive.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/apex/archive.py b/apex/archive.py index b0bc508d..64ab4b5e 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -247,9 +247,9 @@ def archive_result( def archive_from_args( - parameters: list[os.PathLike], + parameters: list, config_file: os.PathLike, - work_dirs: list[os.PathLike], + work_dirs: list, indicated_flow_type: str, database_type, method, From 083d6fe20416d4a3f01336ff9fe79da0037f2b34 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 15 Mar 2024 20:00:07 +0800 Subject: [PATCH 106/123] revise python dependencies to >=3.8 --- apex/archive.py | 9 +- apex/flow.py | 2 +- apex/submit.py | 546 +++++++++++++++++++++++++----------------------- 3 files changed, 296 insertions(+), 261 deletions(-) diff --git a/apex/archive.py b/apex/archive.py index 64ab4b5e..64a8b7c7 100644 --- a/apex/archive.py +++ b/apex/archive.py @@ -2,6 +2,7 @@ import logging import json import os +from typing import List from pathlib import Path from monty.json import MontyEncoder from monty.serialization import loadfn, dumpfn @@ -203,9 +204,9 @@ def archive2db_from_json(config, json_file): def archive_result( - parameters: list, + parameters: List[os.PathLike], config_dict: dict, - work_dir: list, + work_dir: List[os.PathLike], indicated_flow_type: str, database_type, method, @@ -247,9 +248,9 @@ def archive_result( def archive_from_args( - parameters: list, + parameters: List[os.PathLike], config_file: os.PathLike, - work_dirs: list, + work_dirs: List[os.PathLike], indicated_flow_type: str, database_type, method, diff --git a/apex/flow.py b/apex/flow.py index dc18a358..a9c393dd 100644 --- a/apex/flow.py +++ b/apex/flow.py @@ -160,7 +160,7 @@ def _set_props_flow( self, input_work_dir: dflow.common.S3Artifact, props_parameter: dict - ) -> [list[Step], list[str]]: + ) -> [List[Step], List[str]]: simplePropertySteps = SimplePropertySteps( name='property-flow', diff --git a/apex/submit.py b/apex/submit.py index 1e62a45d..77c68762 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -1,266 +1,300 @@ +#!/usr/bin/env python3 +import logging import os -import os.path -import glob import shutil -import tempfile -import logging -from multiprocessing import Pool +import json +from typing import Type, List from monty.serialization import loadfn +from decimal import Decimal +from dflow.python import OP +from dflow.python import upload_packages +from fpop.vasp import RunVasp +from fpop.abacus import RunAbacus +from apex.op.RunLAMMPS import RunLAMMPS +from apex.core.calculator import LAMMPS_INTER_TYPE + +upload_packages.append(__file__) + +MaxLength = 70 +# LAMMPS_INTER_TYPE = ['deepmd', 'eam_alloy', 'meam', 'eam_fs', 'meam_spline'] + + +# write a function to replace all '/' in the input string with '-' + +def backup_path(path) -> None: + path += "/" + if os.path.isdir(path): + dirname = os.path.dirname(path) + counter = 0 + while True: + bk_dirname = dirname + ".bk%03d" % counter + if not os.path.isdir(bk_dirname): + shutil.move(dirname, bk_dirname) + break + counter += 1 -import apex -import dpdata -import fpop -from dflow import config, s3_config - -from apex.archive import archive_workdir -from apex.config import Config -from apex.flow import FlowGenerator -from apex.utils import ( - judge_flow, - load_config_file, - json2dict, - copy_all_other_files, - sepline, - handle_prop_suffix, - backup_path -) - - -def pack_upload_dir( - work_dir: os.PathLike, - upload_dir: os.PathLike, - relax_param: dict, - prop_param: dict, - flow_type: str -): + +def copy_all_other_files(src_dir, dst_dir, ignore_list=None) -> None: """ - Pack the necessary files and directories into temp dir and upload it to dflow + Copies all files from the source directory to the destination directory with some files excluded. + + :param src_dir: The path to the source directory. + :param dst_dir: The path to the destination directory. + :ignore_list: files to be ignored. """ - cwd = os.getcwd() - os.chdir(work_dir) - relax_confs = relax_param.get("structures", []) if relax_param else [] - prop_confs = prop_param.get("structures", []) if prop_param else [] - confs = relax_confs + prop_confs - assert len(confs) > 0, "No configuration path indicated!" - conf_dirs = [] - for conf in confs: - conf_dirs.extend(glob.glob(conf)) - conf_dirs = list(set(conf_dirs)) - conf_dirs.sort() - refine_init_name_list = [] - # backup all existing property work directories - if flow_type in ['props', 'joint']: - property_list = prop_param["properties"] - for ii in conf_dirs: - sepline(ch=ii, screen=True) - for jj in property_list: - do_refine, suffix = handle_prop_suffix(jj) - property_type = jj["type"] - if not suffix: - continue - if do_refine: - refine_init_suffix = jj['init_from_suffix'] - refine_init_name_list.append(property_type + "_" + refine_init_suffix) - path_to_prop = os.path.join(ii, property_type + "_" + suffix) - backup_path(path_to_prop) - - """copy necessary files and directories into temp upload directory""" - # exclude 'all_result.json' from copy - conf_root_list = [conf.split('/')[0] for conf in conf_dirs] - conf_root_list = list(set(conf_root_list)) - conf_root_list.sort() - ignore_copy_list = conf_root_list - ignore_copy_list.append("all_result.json") - copy_all_other_files(work_dir, upload_dir, ignore_list=ignore_copy_list) - for ii in conf_dirs: - build_conf_path = os.path.join(upload_dir, ii) - copy_poscar_path = os.path.abspath(os.path.join(ii, "POSCAR")) - target_poscar_path = os.path.join(build_conf_path, "POSCAR") - os.makedirs(build_conf_path, exist_ok=True) - shutil.copy(copy_poscar_path, target_poscar_path) - if flow_type == 'props': - copy_relaxation_path = os.path.abspath(os.path.join(ii, "relaxation")) - target_relaxation_path = os.path.join(build_conf_path, "relaxation") - shutil.copytree(copy_relaxation_path, target_relaxation_path) - # copy refine from init path to upload dir - if refine_init_name_list: - for jj in refine_init_name_list: - copy_init_path = os.path.abspath(os.path.join(ii, jj)) - assert os.path.exists(copy_init_path), f'refine from init path {copy_init_path} does not exist!' - target_init_path = os.path.join(build_conf_path, jj) - shutil.copytree(copy_init_path, target_init_path) - - os.chdir(cwd) - - -def submit( - flow, - flow_type, - work_dir, - relax_param, - props_param, - wf_config, - conf=config, - s3_conf=s3_config, - is_sub=False, - labels=None, -): - if is_sub: - # reset dflow global config for sub-processes - logging.info(msg=f'Sub-process working on: {work_dir}') - config.update(conf) - s3_config.update(s3_conf) - logging.basicConfig(level=logging.INFO) + if not os.path.exists(src_dir): + raise FileNotFoundError(f"Source directory {src_dir} does not exist.") + + if not os.path.exists(dst_dir): + os.makedirs(dst_dir) + + for item in os.listdir(src_dir): + if ignore_list and item in ignore_list: + continue + src_path = os.path.join(src_dir, item) + dst_path = os.path.join(dst_dir, item) + + if os.path.isfile(src_path): + shutil.copy2(src_path, dst_path) + elif os.path.isdir(src_path): + shutil.copytree(src_path, dst_path) + + +def simplify_paths(path_list: list) -> dict: + # only one path, return it with only basename + if len(path_list) == 1: + return {path_list[0]: '.../' + os.path.basename(path_list[0])} else: - logging.info(msg=f'Working on: {work_dir}') - - with tempfile.TemporaryDirectory() as tmp_dir: - logging.info(msg=f'Temporary upload directory:{tmp_dir}') - pack_upload_dir( - work_dir=work_dir, - upload_dir=tmp_dir, - relax_param=relax_param, - prop_param=props_param, - flow_type=flow_type - ) + # Split all paths into components + split_paths = [os.path.normpath(p).split(os.sep) for p in path_list] + + # Find common prefix + common_prefix = os.path.commonprefix(split_paths) + common_prefix_len = len(common_prefix) + + # Remove common prefix from each path and create dictionary + simplified_paths_dict = { + os.sep.join(p): '.../' + os.sep.join(p[common_prefix_len:]) if common_prefix_len else os.sep.join(p) + for p in split_paths + } + + return simplified_paths_dict + + +def is_json_file(filename): + try: + with open(filename, 'r') as f: + json.load(f) + return True + except ValueError as e: + return False - flow_id = None - if flow_type == 'relax': - flow_id = flow.submit_relax( - upload_path=tmp_dir, - download_path=work_dir, - relax_parameter=relax_param, - labels=labels - ) - elif flow_type == 'props': - flow_id = flow.submit_props( - upload_path=tmp_dir, - download_path=work_dir, - props_parameter=props_param, - labels=labels - ) - elif flow_type == 'joint': - flow_id = flow.submit_joint( - upload_path=tmp_dir, - download_path=work_dir, - props_parameter=props_param, - relax_parameter=relax_param, - labels=labels - ) - # auto archive results - print(f'Archiving results of workflow (ID: {flow_id}) into {wf_config.database_type}...') - archive_workdir(relax_param, props_param, wf_config, work_dir, flow_type) - - -def submit_workflow( - parameter_dicts: list, - config_dict: dict, - work_dirs: list, - indicated_flow_type: str, - is_debug=False, - labels=None -): - # config dflow_config and s3_config - wf_config = Config(**config_dict) - wf_config.config_dflow(wf_config.dflow_config_dict) - wf_config.config_bohrium(wf_config.bohrium_config_dict) - wf_config.config_s3(wf_config.dflow_s3_config_dict) - # set pre-defined dflow debug mode settings - if is_debug: - tmp_work_dir = tempfile.TemporaryDirectory() - config["mode"] = "debug" - config["debug_workdir"] = config_dict.get("debug_workdir", tmp_work_dir.name) - s3_config["storage_client"] = None - - # judge basic flow info from user indicated parameter files - (run_op, calculator, flow_type, - relax_param, props_param) = judge_flow(parameter_dicts, indicated_flow_type) - print(f'Running APEX calculation via {calculator}') - print(f'Submitting {flow_type} workflow...') - make_image = wf_config.basic_config_dict["apex_image_name"] - run_image = wf_config.basic_config_dict[f"{calculator}_image_name"] - if not run_image: - run_image = wf_config.basic_config_dict["run_image_name"] - run_command = wf_config.basic_config_dict[f"{calculator}_run_command"] - if not run_command: - run_command = wf_config.basic_config_dict["run_command"] - post_image = make_image - group_size = wf_config.basic_config_dict["group_size"] - pool_size = wf_config.basic_config_dict["pool_size"] - executor = wf_config.get_executor(wf_config.dispatcher_config_dict) - - # upload necessary python dependencies - upload_python_packages = wf_config.basic_config_dict["upload_python_packages"] - upload_python_packages.extend(list(apex.__path__)) - upload_python_packages.extend(list(fpop.__path__)) - upload_python_packages.extend(list(dpdata.__path__)) - #upload_python_packages.extend(list(phonolammps.__path__)) - - flow = FlowGenerator( - make_image=make_image, - run_image=run_image, - post_image=post_image, - run_command=run_command, - calculator=calculator, - run_op=run_op, - group_size=group_size, - pool_size=pool_size, - executor=executor, - upload_python_packages=upload_python_packages - ) - # submit the workflows - work_dir_list = [] - for ii in work_dirs: - glob_list = glob.glob(os.path.abspath(ii)) - work_dir_list.extend(glob_list) - work_dir_list.sort() - if len(work_dir_list) > 1: - n_processes = len(work_dir_list) - print(f'Submitting via {n_processes} processes...') - pool = Pool(processes=n_processes) - for ii in work_dir_list: - res = pool.apply_async( - submit, - (flow, - flow_type, - ii, - relax_param, - props_param, - wf_config, - config, - s3_config, - True, - labels) - ) - pool.close() - pool.join() - elif len(work_dir_list) == 1: - submit( - flow, - flow_type, - work_dir_list[0], - relax_param, - props_param, - wf_config, - labels=labels, + +def load_config_file(config_file: os.PathLike) -> dict: + try: + config_dict = loadfn(config_file) + except FileNotFoundError: + logging.warning( + msg='No global config file provided, will default all settings. ' + 'You may prepare global.json under current work direction ' + 'or use optional argument: -c to indicate a specific json file.' ) + config_dict = {} + return config_dict + + +def recursive_search(directories, path='.'): + """recursive search target directory""" + # list all directions + items = os.listdir(path) + directories_in_path = [ + i for i in items if os.path.isdir(os.path.join(path, i)) and not i.startswith('.') + ] + + # check if target work direction is found + if set(directories) <= set(directories_in_path): + return os.path.abspath(path) + + # recursive search in next direction + if len(directories_in_path) == 1: + return recursive_search(directories, os.path.join(path, directories_in_path[0])) + + # return False for failure + return False + + +def handle_prop_suffix(parameter: dict): + if parameter.get('skip', False): + return None, None + if 'init_from_suffix' and 'output_suffix' in parameter: + do_refine = True + suffix = parameter['output_suffix'] + elif 'reproduce' in parameter and parameter['reproduce']: + do_refine = False + suffix = 'reprod' + elif 'suffix' in parameter and parameter['suffix']: + do_refine = False + suffix = str(parameter['suffix']) + else: + do_refine = False + suffix = '00' + return do_refine, suffix + + +def return_prop_list(parameters: list) -> list: + prop_list = [] + for ii in parameters: + _, suffix = handle_prop_suffix(ii) + if not suffix: + continue + prop_list.append(ii['type'] + '_' + suffix) + return prop_list + + +def get_flow_type(d: dict) -> str: + if 'relaxation' in d and 'properties' not in d: + flow_type = 'relax' + elif 'properties' in d and 'relaxation' not in d: + flow_type = 'props' + elif 'relaxation' in d and 'properties' in d: + flow_type = 'joint' + else: + raise RuntimeError('Can not recognize type of the input json file') + return flow_type + + +def get_task_type(d: dict) -> (str, Type[OP]): + interaction_type = d['interaction']['type'] + if interaction_type == 'vasp': + task_type = 'vasp' + run_op = RunVasp + elif interaction_type == 'abacus': + task_type = 'abacus' + run_op = RunAbacus + elif interaction_type in LAMMPS_INTER_TYPE: + task_type = 'lammps' + run_op = RunLAMMPS + else: + raise RuntimeError(f'Unsupported interaction type: {interaction_type}') + + return task_type, run_op + + +def judge_flow(parameter: List[dict], specify: str) -> (Type[OP], str, str, dict, dict): + # identify type of flow and input parameter file + num_args = len(parameter) + if num_args == 1: + task, run_op = get_task_type(parameter[0]) + flow = get_flow_type(parameter[0]) + task_type = task + if flow == 'relax': + flow_type = 'relax' + if specify in ['props', 'joint']: + raise RuntimeError( + 'relaxation json file argument provided! Please check your jason file.' + ) + relax_param = parameter[0] + props_param = None + elif flow == 'props': + if specify in ['relax', 'joint']: + raise RuntimeError( + 'property test json file argument provided! Please check your jason file.' + ) + flow_type = 'props' + relax_param = None + props_param = parameter[0] + else: + if specify == 'relax': + flow_type = 'relax' + elif specify == 'props': + flow_type = 'props' + else: + flow_type = 'joint' + relax_param = parameter[0] + props_param = parameter[0] + + elif num_args == 2: + task1, run_op1 = get_task_type(loadfn(parameter[0])) + flow1 = get_flow_type(loadfn(parameter[0])) + task2, run_op2 = get_task_type(loadfn(parameter[1])) + flow2 = get_flow_type(loadfn(parameter[1])) + if flow1 != flow2: + if specify == 'relax': + flow_type = 'relax' + elif specify == 'props': + flow_type = 'props' + else: + flow_type = 'joint' + if flow1 == 'relax' and flow2 == 'props': + relax_param = parameter[0] + props_param = parameter[1] + elif flow1 == 'props' and flow2 == 'relax': + relax_param = parameter[1] + props_param = parameter[0] + else: + raise RuntimeError( + 'confusion of jason arguments provided: ' + 'joint type of jason conflicts with the other json argument' + ) + else: + raise RuntimeError('Same type of input json files') + if task1 == task2: + task_type = task1 + run_op = run_op1 + else: + raise RuntimeError('interaction types given are not matched') else: - raise NotADirectoryError('Empty work directory indicated, please check your argument') - - -def submit_from_args( - parameters: list, - config_file: os.PathLike, - work_dirs: list, - indicated_flow_type: str, - is_debug=False, -): - print('-------Submit Workflow Mode-------') - submit_workflow( - parameter_dicts=[loadfn(jj) for jj in parameters], - config_dict=load_config_file(config_file), - work_dirs=work_dirs, - indicated_flow_type=indicated_flow_type, - is_debug=is_debug, - ) - print('Completed!') + raise ValueError('A maximum of two input arguments is allowed') + + return run_op, task_type, flow_type, relax_param, props_param + + +def sepline(ch="-", sp="-", screen=False): + r""" + seperate the output by '-' + """ + ch.center(MaxLength, sp) + + +def update_dict(d_base: dict, d_new: dict, depth=9999) -> None: + depth -= 1 + if d_new is None: + return None + for k, v in d_new.items(): + if isinstance(v, dict) and k in d_base and isinstance(d_base[k], dict) and depth >= 0: + update_dict(d_base[k], v, depth) + else: + d_base[k] = v + + +def convert_floats_to_decimals(obj): + if isinstance(obj, float): + return Decimal(str(obj)) + elif isinstance(obj, dict): + return {k: convert_floats_to_decimals(v) for k, v in obj.items()} + elif isinstance(obj, (list, tuple)): + return [convert_floats_to_decimals(x) for x in obj] + else: + return obj + + +def json2dict(function): + def wrapper(*args, **kwargs): + # try to convert json to dict for arguments passed as args + args = list(args) + for ii in range(len(args)): + if isinstance(args[ii], os.PathLike) or isinstance(args[ii], str): + try: + args[ii] = loadfn(args[ii]) + except Exception: + pass + # try to convert json to dict for arguments passed as kwargs + for k, v in kwargs.items(): + if isinstance(v, os.PathLike) or isinstance(v, str): + try: + kwargs[k] = loadfn(v) + except Exception: + pass + result = function(*tuple(args), **kwargs) + return result + return wrapper From 25decafd9bfe8183d8e90bb4040309b26269f90c Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 15 Mar 2024 20:13:15 +0800 Subject: [PATCH 107/123] revise python dependencies to >=3.8 --- apex/submit.py | 547 +++++++++++++++++++++++-------------------------- apex/utils.py | 6 +- 2 files changed, 260 insertions(+), 293 deletions(-) diff --git a/apex/submit.py b/apex/submit.py index 77c68762..46a1d8e0 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -1,300 +1,267 @@ -#!/usr/bin/env python3 -import logging import os +import os.path +import glob import shutil -import json -from typing import Type, List +import tempfile +import logging +from typing import List +from multiprocessing import Pool from monty.serialization import loadfn -from decimal import Decimal -from dflow.python import OP -from dflow.python import upload_packages -from fpop.vasp import RunVasp -from fpop.abacus import RunAbacus -from apex.op.RunLAMMPS import RunLAMMPS -from apex.core.calculator import LAMMPS_INTER_TYPE - -upload_packages.append(__file__) - -MaxLength = 70 -# LAMMPS_INTER_TYPE = ['deepmd', 'eam_alloy', 'meam', 'eam_fs', 'meam_spline'] - - -# write a function to replace all '/' in the input string with '-' - -def backup_path(path) -> None: - path += "/" - if os.path.isdir(path): - dirname = os.path.dirname(path) - counter = 0 - while True: - bk_dirname = dirname + ".bk%03d" % counter - if not os.path.isdir(bk_dirname): - shutil.move(dirname, bk_dirname) - break - counter += 1 - -def copy_all_other_files(src_dir, dst_dir, ignore_list=None) -> None: +import apex +import dpdata +import fpop +from dflow import config, s3_config + +from apex.archive import archive_workdir +from apex.config import Config +from apex.flow import FlowGenerator +from apex.utils import ( + judge_flow, + load_config_file, + json2dict, + copy_all_other_files, + sepline, + handle_prop_suffix, + backup_path +) + + +def pack_upload_dir( + work_dir: os.PathLike, + upload_dir: os.PathLike, + relax_param: dict, + prop_param: dict, + flow_type: str +): """ - Copies all files from the source directory to the destination directory with some files excluded. - - :param src_dir: The path to the source directory. - :param dst_dir: The path to the destination directory. - :ignore_list: files to be ignored. + Pack the necessary files and directories into temp dir and upload it to dflow """ - if not os.path.exists(src_dir): - raise FileNotFoundError(f"Source directory {src_dir} does not exist.") - - if not os.path.exists(dst_dir): - os.makedirs(dst_dir) - - for item in os.listdir(src_dir): - if ignore_list and item in ignore_list: - continue - src_path = os.path.join(src_dir, item) - dst_path = os.path.join(dst_dir, item) - - if os.path.isfile(src_path): - shutil.copy2(src_path, dst_path) - elif os.path.isdir(src_path): - shutil.copytree(src_path, dst_path) - - -def simplify_paths(path_list: list) -> dict: - # only one path, return it with only basename - if len(path_list) == 1: - return {path_list[0]: '.../' + os.path.basename(path_list[0])} + cwd = os.getcwd() + os.chdir(work_dir) + relax_confs = relax_param.get("structures", []) if relax_param else [] + prop_confs = prop_param.get("structures", []) if prop_param else [] + confs = relax_confs + prop_confs + assert len(confs) > 0, "No configuration path indicated!" + conf_dirs = [] + for conf in confs: + conf_dirs.extend(glob.glob(conf)) + conf_dirs = list(set(conf_dirs)) + conf_dirs.sort() + refine_init_name_list = [] + # backup all existing property work directories + if flow_type in ['props', 'joint']: + property_list = prop_param["properties"] + for ii in conf_dirs: + sepline(ch=ii, screen=True) + for jj in property_list: + do_refine, suffix = handle_prop_suffix(jj) + property_type = jj["type"] + if not suffix: + continue + if do_refine: + refine_init_suffix = jj['init_from_suffix'] + refine_init_name_list.append(property_type + "_" + refine_init_suffix) + path_to_prop = os.path.join(ii, property_type + "_" + suffix) + backup_path(path_to_prop) + + """copy necessary files and directories into temp upload directory""" + # exclude 'all_result.json' from copy + conf_root_list = [conf.split('/')[0] for conf in conf_dirs] + conf_root_list = list(set(conf_root_list)) + conf_root_list.sort() + ignore_copy_list = conf_root_list + ignore_copy_list.append("all_result.json") + copy_all_other_files(work_dir, upload_dir, ignore_list=ignore_copy_list) + for ii in conf_dirs: + build_conf_path = os.path.join(upload_dir, ii) + copy_poscar_path = os.path.abspath(os.path.join(ii, "POSCAR")) + target_poscar_path = os.path.join(build_conf_path, "POSCAR") + os.makedirs(build_conf_path, exist_ok=True) + shutil.copy(copy_poscar_path, target_poscar_path) + if flow_type == 'props': + copy_relaxation_path = os.path.abspath(os.path.join(ii, "relaxation")) + target_relaxation_path = os.path.join(build_conf_path, "relaxation") + shutil.copytree(copy_relaxation_path, target_relaxation_path) + # copy refine from init path to upload dir + if refine_init_name_list: + for jj in refine_init_name_list: + copy_init_path = os.path.abspath(os.path.join(ii, jj)) + assert os.path.exists(copy_init_path), f'refine from init path {copy_init_path} does not exist!' + target_init_path = os.path.join(build_conf_path, jj) + shutil.copytree(copy_init_path, target_init_path) + + os.chdir(cwd) + + +def submit( + flow, + flow_type, + work_dir, + relax_param, + props_param, + wf_config, + conf=config, + s3_conf=s3_config, + is_sub=False, + labels=None, +): + if is_sub: + # reset dflow global config for sub-processes + logging.info(msg=f'Sub-process working on: {work_dir}') + config.update(conf) + s3_config.update(s3_conf) + logging.basicConfig(level=logging.INFO) else: - # Split all paths into components - split_paths = [os.path.normpath(p).split(os.sep) for p in path_list] - - # Find common prefix - common_prefix = os.path.commonprefix(split_paths) - common_prefix_len = len(common_prefix) - - # Remove common prefix from each path and create dictionary - simplified_paths_dict = { - os.sep.join(p): '.../' + os.sep.join(p[common_prefix_len:]) if common_prefix_len else os.sep.join(p) - for p in split_paths - } - - return simplified_paths_dict - - -def is_json_file(filename): - try: - with open(filename, 'r') as f: - json.load(f) - return True - except ValueError as e: - return False - - -def load_config_file(config_file: os.PathLike) -> dict: - try: - config_dict = loadfn(config_file) - except FileNotFoundError: - logging.warning( - msg='No global config file provided, will default all settings. ' - 'You may prepare global.json under current work direction ' - 'or use optional argument: -c to indicate a specific json file.' + logging.info(msg=f'Working on: {work_dir}') + + with tempfile.TemporaryDirectory() as tmp_dir: + logging.info(msg=f'Temporary upload directory:{tmp_dir}') + pack_upload_dir( + work_dir=work_dir, + upload_dir=tmp_dir, + relax_param=relax_param, + prop_param=props_param, + flow_type=flow_type ) - config_dict = {} - return config_dict - - -def recursive_search(directories, path='.'): - """recursive search target directory""" - # list all directions - items = os.listdir(path) - directories_in_path = [ - i for i in items if os.path.isdir(os.path.join(path, i)) and not i.startswith('.') - ] - - # check if target work direction is found - if set(directories) <= set(directories_in_path): - return os.path.abspath(path) - - # recursive search in next direction - if len(directories_in_path) == 1: - return recursive_search(directories, os.path.join(path, directories_in_path[0])) - - # return False for failure - return False - -def handle_prop_suffix(parameter: dict): - if parameter.get('skip', False): - return None, None - if 'init_from_suffix' and 'output_suffix' in parameter: - do_refine = True - suffix = parameter['output_suffix'] - elif 'reproduce' in parameter and parameter['reproduce']: - do_refine = False - suffix = 'reprod' - elif 'suffix' in parameter and parameter['suffix']: - do_refine = False - suffix = str(parameter['suffix']) - else: - do_refine = False - suffix = '00' - return do_refine, suffix - - -def return_prop_list(parameters: list) -> list: - prop_list = [] - for ii in parameters: - _, suffix = handle_prop_suffix(ii) - if not suffix: - continue - prop_list.append(ii['type'] + '_' + suffix) - return prop_list - - -def get_flow_type(d: dict) -> str: - if 'relaxation' in d and 'properties' not in d: - flow_type = 'relax' - elif 'properties' in d and 'relaxation' not in d: - flow_type = 'props' - elif 'relaxation' in d and 'properties' in d: - flow_type = 'joint' - else: - raise RuntimeError('Can not recognize type of the input json file') - return flow_type - - -def get_task_type(d: dict) -> (str, Type[OP]): - interaction_type = d['interaction']['type'] - if interaction_type == 'vasp': - task_type = 'vasp' - run_op = RunVasp - elif interaction_type == 'abacus': - task_type = 'abacus' - run_op = RunAbacus - elif interaction_type in LAMMPS_INTER_TYPE: - task_type = 'lammps' - run_op = RunLAMMPS - else: - raise RuntimeError(f'Unsupported interaction type: {interaction_type}') - - return task_type, run_op - - -def judge_flow(parameter: List[dict], specify: str) -> (Type[OP], str, str, dict, dict): - # identify type of flow and input parameter file - num_args = len(parameter) - if num_args == 1: - task, run_op = get_task_type(parameter[0]) - flow = get_flow_type(parameter[0]) - task_type = task - if flow == 'relax': - flow_type = 'relax' - if specify in ['props', 'joint']: - raise RuntimeError( - 'relaxation json file argument provided! Please check your jason file.' - ) - relax_param = parameter[0] - props_param = None - elif flow == 'props': - if specify in ['relax', 'joint']: - raise RuntimeError( - 'property test json file argument provided! Please check your jason file.' - ) - flow_type = 'props' - relax_param = None - props_param = parameter[0] - else: - if specify == 'relax': - flow_type = 'relax' - elif specify == 'props': - flow_type = 'props' - else: - flow_type = 'joint' - relax_param = parameter[0] - props_param = parameter[0] - - elif num_args == 2: - task1, run_op1 = get_task_type(loadfn(parameter[0])) - flow1 = get_flow_type(loadfn(parameter[0])) - task2, run_op2 = get_task_type(loadfn(parameter[1])) - flow2 = get_flow_type(loadfn(parameter[1])) - if flow1 != flow2: - if specify == 'relax': - flow_type = 'relax' - elif specify == 'props': - flow_type = 'props' - else: - flow_type = 'joint' - if flow1 == 'relax' and flow2 == 'props': - relax_param = parameter[0] - props_param = parameter[1] - elif flow1 == 'props' and flow2 == 'relax': - relax_param = parameter[1] - props_param = parameter[0] - else: - raise RuntimeError( - 'confusion of jason arguments provided: ' - 'joint type of jason conflicts with the other json argument' - ) - else: - raise RuntimeError('Same type of input json files') - if task1 == task2: - task_type = task1 - run_op = run_op1 - else: - raise RuntimeError('interaction types given are not matched') - else: - raise ValueError('A maximum of two input arguments is allowed') - - return run_op, task_type, flow_type, relax_param, props_param - - -def sepline(ch="-", sp="-", screen=False): - r""" - seperate the output by '-' - """ - ch.center(MaxLength, sp) - - -def update_dict(d_base: dict, d_new: dict, depth=9999) -> None: - depth -= 1 - if d_new is None: - return None - for k, v in d_new.items(): - if isinstance(v, dict) and k in d_base and isinstance(d_base[k], dict) and depth >= 0: - update_dict(d_base[k], v, depth) - else: - d_base[k] = v - - -def convert_floats_to_decimals(obj): - if isinstance(obj, float): - return Decimal(str(obj)) - elif isinstance(obj, dict): - return {k: convert_floats_to_decimals(v) for k, v in obj.items()} - elif isinstance(obj, (list, tuple)): - return [convert_floats_to_decimals(x) for x in obj] + flow_id = None + if flow_type == 'relax': + flow_id = flow.submit_relax( + upload_path=tmp_dir, + download_path=work_dir, + relax_parameter=relax_param, + labels=labels + ) + elif flow_type == 'props': + flow_id = flow.submit_props( + upload_path=tmp_dir, + download_path=work_dir, + props_parameter=props_param, + labels=labels + ) + elif flow_type == 'joint': + flow_id = flow.submit_joint( + upload_path=tmp_dir, + download_path=work_dir, + props_parameter=props_param, + relax_parameter=relax_param, + labels=labels + ) + # auto archive results + print(f'Archiving results of workflow (ID: {flow_id}) into {wf_config.database_type}...') + archive_workdir(relax_param, props_param, wf_config, work_dir, flow_type) + + +def submit_workflow( + parameter_dicts: List[dict], + config_dict: dict, + work_dirs: List[os.PathLike], + indicated_flow_type: str, + is_debug=False, + labels=None +): + # config dflow_config and s3_config + wf_config = Config(**config_dict) + wf_config.config_dflow(wf_config.dflow_config_dict) + wf_config.config_bohrium(wf_config.bohrium_config_dict) + wf_config.config_s3(wf_config.dflow_s3_config_dict) + # set pre-defined dflow debug mode settings + if is_debug: + tmp_work_dir = tempfile.TemporaryDirectory() + config["mode"] = "debug" + config["debug_workdir"] = config_dict.get("debug_workdir", tmp_work_dir.name) + s3_config["storage_client"] = None + + # judge basic flow info from user indicated parameter files + (run_op, calculator, flow_type, + relax_param, props_param) = judge_flow(parameter_dicts, indicated_flow_type) + print(f'Running APEX calculation via {calculator}') + print(f'Submitting {flow_type} workflow...') + make_image = wf_config.basic_config_dict["apex_image_name"] + run_image = wf_config.basic_config_dict[f"{calculator}_image_name"] + if not run_image: + run_image = wf_config.basic_config_dict["run_image_name"] + run_command = wf_config.basic_config_dict[f"{calculator}_run_command"] + if not run_command: + run_command = wf_config.basic_config_dict["run_command"] + post_image = make_image + group_size = wf_config.basic_config_dict["group_size"] + pool_size = wf_config.basic_config_dict["pool_size"] + executor = wf_config.get_executor(wf_config.dispatcher_config_dict) + + # upload necessary python dependencies + upload_python_packages = wf_config.basic_config_dict["upload_python_packages"] + upload_python_packages.extend(list(apex.__path__)) + upload_python_packages.extend(list(fpop.__path__)) + upload_python_packages.extend(list(dpdata.__path__)) + #upload_python_packages.extend(list(phonolammps.__path__)) + + flow = FlowGenerator( + make_image=make_image, + run_image=run_image, + post_image=post_image, + run_command=run_command, + calculator=calculator, + run_op=run_op, + group_size=group_size, + pool_size=pool_size, + executor=executor, + upload_python_packages=upload_python_packages + ) + # submit the workflows + work_dir_list = [] + for ii in work_dirs: + glob_list = glob.glob(os.path.abspath(ii)) + work_dir_list.extend(glob_list) + work_dir_list.sort() + if len(work_dir_list) > 1: + n_processes = len(work_dir_list) + print(f'Submitting via {n_processes} processes...') + pool = Pool(processes=n_processes) + for ii in work_dir_list: + res = pool.apply_async( + submit, + (flow, + flow_type, + ii, + relax_param, + props_param, + wf_config, + config, + s3_config, + True, + labels) + ) + pool.close() + pool.join() + elif len(work_dir_list) == 1: + submit( + flow, + flow_type, + work_dir_list[0], + relax_param, + props_param, + wf_config, + labels=labels, + ) else: - return obj - - -def json2dict(function): - def wrapper(*args, **kwargs): - # try to convert json to dict for arguments passed as args - args = list(args) - for ii in range(len(args)): - if isinstance(args[ii], os.PathLike) or isinstance(args[ii], str): - try: - args[ii] = loadfn(args[ii]) - except Exception: - pass - # try to convert json to dict for arguments passed as kwargs - for k, v in kwargs.items(): - if isinstance(v, os.PathLike) or isinstance(v, str): - try: - kwargs[k] = loadfn(v) - except Exception: - pass - result = function(*tuple(args), **kwargs) - return result - return wrapper + raise NotADirectoryError('Empty work directory indicated, please check your argument') + + +def submit_from_args( + parameters, + config_file: os.PathLike, + work_dirs, + indicated_flow_type: str, + is_debug=False, +): + print('-------Submit Workflow Mode-------') + submit_workflow( + parameter_dicts=[loadfn(jj) for jj in parameters], + config_dict=load_config_file(config_file), + work_dirs=work_dirs, + indicated_flow_type=indicated_flow_type, + is_debug=is_debug, + ) + print('Completed!') diff --git a/apex/utils.py b/apex/utils.py index 02549b6f..77c68762 100644 --- a/apex/utils.py +++ b/apex/utils.py @@ -3,7 +3,7 @@ import os import shutil import json -from typing import Type +from typing import Type, List from monty.serialization import loadfn from decimal import Decimal from dflow.python import OP @@ -163,7 +163,7 @@ def get_flow_type(d: dict) -> str: return flow_type -def get_task_type(d: dict): +def get_task_type(d: dict) -> (str, Type[OP]): interaction_type = d['interaction']['type'] if interaction_type == 'vasp': task_type = 'vasp' @@ -180,7 +180,7 @@ def get_task_type(d: dict): return task_type, run_op -def judge_flow(parameter: list, specify: str): +def judge_flow(parameter: List[dict], specify: str) -> (Type[OP], str, str, dict, dict): # identify type of flow and input parameter file num_args = len(parameter) if num_args == 1: From 47a4014f9482dc0208dc5cd25712f6afaa96d9c5 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 15 Mar 2024 20:15:57 +0800 Subject: [PATCH 108/123] revise python dependencies to >=3.8 --- apex/reporter/property_report.py | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index b708c39d..fa8045a5 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -1,4 +1,5 @@ import numpy as np +from typing import List from abc import ABC, abstractmethod import plotly.graph_objs as go from dash import dash_table @@ -20,7 +21,7 @@ def random_color(): class PropertyReport(ABC): @staticmethod @abstractmethod - def plotly_graph(res_data: dict, name: str) -> [list[go], go.layout]: + def plotly_graph(res_data: dict, name: str) -> [List[go], go.layout]: """ Plot plotly graph. @@ -58,7 +59,7 @@ def dash_table(res_data: dict, decimal: int) -> [dash_table.DataTable, pd.DataFr class EOSReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: vpa = [] epa = [] for k, v in res_data.items(): @@ -120,7 +121,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class ElasticReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: elastic_tensor = res_data['elastic_tensor'] c11 = elastic_tensor[0][0] c12 = elastic_tensor[0][1] @@ -190,7 +191,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class SurfaceReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: miller = [] surf_e = [] epa = [] @@ -256,7 +257,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class InterstitialReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: inter_struct = [] inter_form_e = [] struct_e = [] @@ -323,7 +324,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class VacancyReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: v = list(res_data.values())[0] vac_form_e = float(v[0]) struct_e = float(v[1]) @@ -388,7 +389,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class GammaReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: displ = [] displ_length = [] fault_en = [] @@ -468,7 +469,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class PhononReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [list[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: bands = res_data['band'] band_path_list = [] From bd66b676234f887edde6962db1c33f5006e97441 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 15 Mar 2024 20:23:26 +0800 Subject: [PATCH 109/123] revise python dependencies to >=3.8 --- apex/report.py | 3 ++- apex/reporter/property_report.py | 18 ++++++++---------- 2 files changed, 10 insertions(+), 11 deletions(-) diff --git a/apex/report.py b/apex/report.py index 390ddb71..79249d7d 100644 --- a/apex/report.py +++ b/apex/report.py @@ -1,6 +1,7 @@ import glob import os import logging +from typing import List from monty.serialization import loadfn from apex.config import Config from apex.utils import load_config_file, is_json_file, simplify_paths @@ -60,7 +61,7 @@ def report_local(input_path_list): DashReportApp(datasets=simplified_dataset).run(debug=True, use_reloader=True) -def report_result(config_dict: dict, path_list: list[os.PathLike]): +def report_result(config_dict: dict, path_list: List[os.PathLike]): config = Config(**config_dict) report_local(path_list) diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py index fa8045a5..359f345f 100644 --- a/apex/reporter/property_report.py +++ b/apex/reporter/property_report.py @@ -1,5 +1,4 @@ import numpy as np -from typing import List from abc import ABC, abstractmethod import plotly.graph_objs as go from dash import dash_table @@ -21,7 +20,7 @@ def random_color(): class PropertyReport(ABC): @staticmethod @abstractmethod - def plotly_graph(res_data: dict, name: str) -> [List[go], go.layout]: + def plotly_graph(res_data: dict, name: str): """ Plot plotly graph. @@ -59,7 +58,7 @@ def dash_table(res_data: dict, decimal: int) -> [dash_table.DataTable, pd.DataFr class EOSReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs): vpa = [] epa = [] for k, v in res_data.items(): @@ -121,7 +120,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class ElasticReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs): elastic_tensor = res_data['elastic_tensor'] c11 = elastic_tensor[0][0] c12 = elastic_tensor[0][1] @@ -191,7 +190,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class SurfaceReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs): miller = [] surf_e = [] epa = [] @@ -257,7 +256,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class InterstitialReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs): inter_struct = [] inter_form_e = [] struct_e = [] @@ -324,7 +323,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class VacancyReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs): v = list(res_data.values())[0] vac_form_e = float(v[0]) struct_e = float(v[1]) @@ -389,7 +388,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class GammaReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs): displ = [] displ_length = [] fault_en = [] @@ -469,7 +468,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab class PhononReport(PropertyReport): @staticmethod - def plotly_graph(res_data: dict, name: str, **kwargs) -> [List[go], go.layout]: + def plotly_graph(res_data: dict, name: str, **kwargs): bands = res_data['band'] band_path_list = [] @@ -620,4 +619,3 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab return table, df - From e07721cb5dc352d05e8f08fcc16d0f4beeb99deb Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Wed, 20 Mar 2024 17:19:16 +0800 Subject: [PATCH 110/123] feats: support dflow operations of subcommands: list; get; getsteps; getkeys; delete; resubmit; resume; retry; stop; suspend; terminate --- apex/main.py | 380 ++++++++++++++++++++++++++++++++++++++++++++++++- apex/submit.py | 2 +- 2 files changed, 378 insertions(+), 4 deletions(-) diff --git a/apex/main.py b/apex/main.py index 6e151708..0ccc1e9f 100644 --- a/apex/main.py +++ b/apex/main.py @@ -1,14 +1,20 @@ import argparse import logging +import os +import datetime +from typing import List +from dflow import Workflow, query_workflows from apex import ( header, __version__, ) +from apex.config import Config from apex.run import run_step_from_args from apex.submit import submit_from_args from apex.archive import archive_from_args from apex.report import report_from_args from apex.retrieve import retrieve_from_args +from apex.utils import load_config_file def parse_args(): @@ -98,7 +104,7 @@ def parse_args(): formatter_class=argparse.ArgumentDefaultsHelpFormatter ) parser_retrieve.add_argument( - "workflow_id", type=str, + "ID", type=str, help='Workflow ID to be downloaded' ) parser_retrieve.add_argument( @@ -112,6 +118,194 @@ def parse_args(): help="The json file to config workflow", ) + ########################################## + ### dflow operations + # list workflows + parser_list = subparsers.add_parser( + "list", + help="List workflows", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + ) + parser_list.add_argument( + "-l", + "--label", + type=str, + default=None, + help="query by labels", + ) + parser_list.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file to config workflow", + ) + # get workflow + parser_get = subparsers.add_parser( + "get", + help="Get a workflow", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + ) + parser_get.add_argument("ID", help="the workflow ID.") + parser_get.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file to config workflow", + ) + # get steps of workflow + parser_getsteps = subparsers.add_parser( + "getsteps", + help="Get steps from a workflow", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + ) + parser_getsteps.add_argument("ID", help="the workflow ID.") + parser_getsteps.add_argument( + "-n", + "--name", + type=str, + default=None, + help="query by name", + ) + parser_getsteps.add_argument( + "-k", + "--key", + type=str, + default=None, + help="query by key", + ) + parser_getsteps.add_argument( + "-p", + "--phase", + type=str, + default=None, + help="query by phase", + ) + parser_getsteps.add_argument( + "-i", + "--id", + type=str, + default=None, + help="query by ID", + ) + parser_getsteps.add_argument( + "-t", + "--type", + type=str, + default=None, + help="query by type", + ) + parser_getsteps.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file to config workflow", + ) + # getkeys of workflow + parser_getkeys = subparsers.add_parser( + "getkeys", + help="Get keys of steps from a workflow", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + ) + parser_getkeys.add_argument("ID", type=str, help="the workflow ID.") + parser_getkeys.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file to config workflow", + ) + # delete workflow + parser_delete = subparsers.add_parser( + "delete", + help="Delete a workflow", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + ) + parser_delete.add_argument("ID", help="the workflow ID.") + parser_delete.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file to config workflow", + ) + # resubmit workflow + parser_resubmit = subparsers.add_parser( + "resubmit", + help="Resubmit a workflow", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + ) + parser_resubmit.add_argument("ID", help="the workflow ID.") + parser_resubmit.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file to config workflow", + ) + # retry workflow + parser_retry = subparsers.add_parser( + "retry", + help="Retry a workflow", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + ) + parser_retry.add_argument("ID", help="the workflow ID.") + parser_retry.add_argument( + "-s", + "--step", + type=str, + default=None, + help="retry a step in a running workflow with step ID (experimental)", + ) + # resume workflow + parser_resume = subparsers.add_parser( + "resume", + help="Resume a workflow", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + ) + parser_resume.add_argument("ID", help="the workflow ID.") + parser_resume.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file to config workflow", + ) + # stop workflow + parser_stop = subparsers.add_parser( + "stop", + help="Stop a workflow", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + ) + parser_stop.add_argument("ID", help="the workflow ID.") + parser_stop.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file to config workflow", + ) + # suspend workflow + parser_suspend = subparsers.add_parser( + "suspend", + help="Suspend a workflow", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + ) + parser_suspend.add_argument("ID", help="the workflow ID.") + parser_suspend.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file to config workflow", + ) + # terminate workflow + parser_terminate = subparsers.add_parser( + "terminate", + help="Terminate a workflow", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + ) + parser_terminate.add_argument("ID", help="the workflow ID.") + parser_terminate.add_argument( + "-c", "--config", + type=str, nargs='?', + default='./global.json', + help="The json file to config workflow", + ) + ########################################## # Archive results parser_archive = subparsers.add_parser( @@ -190,6 +384,37 @@ def parse_args(): return parser, parsed_args +def config_dflow(config_file: os.PathLike) -> None: + # config dflow_config and s3_config + config_dict = load_config_file(config_file) + wf_config = Config(**config_dict) + wf_config.config_dflow(wf_config.dflow_config_dict) + wf_config.config_bohrium(wf_config.bohrium_config_dict) + wf_config.config_s3(wf_config.dflow_s3_config_dict) + + +def format_print_table(t: List[List[str]]): + ncol = len(t[0]) + maxlen = [0] * ncol + for row in t: + for i, s in enumerate(row): + if len(str(s)) > maxlen[i]: + maxlen[i] = len(str(s)) + for row in t: + for i, s in enumerate(row): + print(str(s) + " " * (maxlen[i]-len(str(s))+3), end="") + print() + + +def format_time_delta(td: datetime.timedelta) -> str: + if td.days > 0: + return "%dd" % td.days + elif td.seconds >= 3600: + return "%dh" % (td.seconds // 3600) + else: + return "%ds" % td.seconds + + def main(): # logging logging.basicConfig(level=logging.INFO) @@ -204,6 +429,155 @@ def main(): indicated_flow_type=args.flow, is_debug=args.debug ) + elif args.cmd == "list": + config_dflow(args.config) + if args.label is not None: + labels = {} + for label in args.label.split(","): + key, value = label.split("=") + labels[key] = value + else: + labels = None + wfs = query_workflows(labels=labels) + t = [["NAME", "STATUS", "AGE", "DURATION"]] + for wf in wfs: + tc = datetime.datetime.strptime(wf.metadata.creationTimestamp, + "%Y-%m-%dT%H:%M:%SZ") + age = format_time_delta(datetime.datetime.now() - tc) + dur = format_time_delta(wf.get_duration()) + t.append([wf.id, wf.status.phase, age, dur]) + format_print_table(t) + elif args.cmd == "get": + config_dflow(args.config) + wf_id = args.ID + wf = Workflow(id=wf_id) + info = wf.query() + t = [] + t.append(["Name:", info.id]) + t.append(["Status:", info.status.phase]) + t.append(["Created:", info.metadata.creationTimestamp]) + t.append(["Started:", info.status.startedAt]) + t.append(["Finished:", info.status.finishedAt]) + t.append(["Duration", format_time_delta(info.get_duration())]) + t.append(["Progress:", info.status.progress]) + format_print_table(t) + print() + steps = info.get_step() + t = [["STEP", "ID", "KEY", "TYPE", "PHASE", "DURATION"]] + for step in steps: + if step.type in ["StepGroup"]: + continue + key = step.key if step.key is not None else "" + dur = format_time_delta(step.get_duration()) + t.append([step.displayName, step.id, key, step.type, step.phase, + dur]) + format_print_table(t) + elif args.cmd == "getsteps": + config_dflow(args.config) + wf_id = args.ID + name = args.name + key = args.key + phase = args.phase + id = args.id + type = args.type + if name is not None: + name = name.split(",") + if key is not None: + key = key.split(",") + if phase is not None: + phase = phase.split(",") + if id is not None: + id = id.split(",") + if type is not None: + type = type.split(",") + wf = Workflow(id=wf_id) + if key is not None: + steps = wf.query_step_by_key(key, name, phase, id, type) + else: + steps = wf.query_step(name, key, phase, id, type) + for step in steps: + if step.type in ["StepGroup"]: + continue + key = step.key if step.key is not None else "" + dur = format_time_delta(step.get_duration()) + t = [] + t.append(["Step:", step.displayName]) + t.append(["ID:", step.id]) + t.append(["Key:", key]) + t.append(["Type:", step.type]) + t.append(["Phase:", step.phase]) + format_print_table(t) + if hasattr(step, "outputs"): + if hasattr(step.outputs, "parameters"): + print("Output parameters:") + for name, par in step.outputs.parameters.items(): + if name[:6] == "dflow_": + continue + print("%s: %s" % (name, par.value)) + print() + if hasattr(step.outputs, "artifacts"): + print("Output artifacts:") + for name, art in step.outputs.artifacts.items(): + if name[:6] == "dflow_" or name == "main-logs": + continue + key = "" + if hasattr(art, "s3"): + key = art.s3.key + elif hasattr(art, "oss"): + key = art.oss.key + print("%s: %s" % (name, key)) + print() + print() + elif args.cmd == "getkeys": + config_dflow(args.config) + wf_id = args.ID + wf = Workflow(id=wf_id) + keys = wf.query_keys_of_steps() + print("\n".join(keys)) + elif args.cmd == "delete": + config_dflow(args.config) + wf_id = args.ID + wf = Workflow(id=wf_id) + wf.delete() + print(f'Workflow deleted! (ID: {wf.id}, UID: {wf.uid})') + elif args.cmd == "resubmit": + config_dflow(args.config) + wf_id = args.ID + wf = Workflow(id=wf_id) + wf.resubmit() + print(f'Workflow resubmitted... (ID: {wf.id}, UID: {wf.uid})') + elif args.cmd == "resume": + config_dflow(args.config) + wf_id = args.ID + wf = Workflow(id=wf_id) + wf.resume() + print(f'Workflow resumed... (ID: {wf.id}, UID: {wf.uid})') + elif args.cmd == "retry": + config_dflow(args.config) + wf_id = args.ID + wf = Workflow(id=wf_id) + if args.step is not None: + wf.retry_steps(args.step.split(",")) + else: + wf.retry() + print(f'Workflow retried... (ID: {wf.id}, UID: {wf.uid})') + elif args.cmd == "stop": + config_dflow(args.config) + wf_id = args.ID + wf = Workflow(id=wf_id) + wf.stop() + print(f'Workflow stopped! (ID: {wf.id}, UID: {wf.uid})') + elif args.cmd == "suspend": + config_dflow(args.config) + wf_id = args.ID + wf = Workflow(id=wf_id) + wf.suspend() + print(f'Workflow suspended... (ID: {wf.id}, UID: {wf.uid})') + elif args.cmd == "terminate": + config_dflow(args.config) + wf_id = args.ID + wf = Workflow(id=wf_id) + wf.terminate() elif args.cmd == 'run': run_step_from_args( parameter=args.parameter, @@ -212,7 +586,7 @@ def main(): ) elif args.cmd == 'retrieve': retrieve_from_args( - workflow_id=args.workflow_id, + workflow_id=args.ID, destination=args.work, config_file=args.config, ) @@ -234,5 +608,5 @@ def main(): ) else: raise RuntimeError( - f"unknown command {args.command}\n{parser.print_help()}" + f"unknown command {args.cmd}\n{parser.print_help()}" ) diff --git a/apex/submit.py b/apex/submit.py index 46a1d8e0..f34298e1 100644 --- a/apex/submit.py +++ b/apex/submit.py @@ -116,7 +116,7 @@ def submit( logging.info(msg=f'Working on: {work_dir}') with tempfile.TemporaryDirectory() as tmp_dir: - logging.info(msg=f'Temporary upload directory:{tmp_dir}') + logging.debug(msg=f'Temporary upload directory:{tmp_dir}') pack_upload_dir( work_dir=work_dir, upload_dir=tmp_dir, From 194fbf0f1963ef00a7fd52b574964745e6190b93 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Wed, 20 Mar 2024 17:53:15 +0800 Subject: [PATCH 111/123] update README.md --- README.md | 39 +++++++++++++++++++++++++++------------ 1 file changed, 27 insertions(+), 12 deletions(-) diff --git a/README.md b/README.md index ce631baf..678dc79c 100644 --- a/README.md +++ b/README.md @@ -32,10 +32,11 @@ - [3.1.2.7. Phonon Spectrum](#3127-phonon-spectrum) - [3.2. Command](#32-command) - [3.2.1. Workflow Submission](#321-workflow-submission) - - [3.2.2. Run Single-Step Locally](#322-run-single-step-locally) - - [3.2.3. Retrieve Results Manually](#323-retrieve-results-manually) - - [3.2.4. Archive Test Results](#324-archive-test-results) - - [3.2.5. Results Visualization Report](#325-results-visualization-report) + - [3.2.2. Workflow Inquiry \& Operations](#322-workflow-inquiry--operations) + - [3.2.3. Run Single-Step Locally](#323-run-single-step-locally) + - [3.2.4. Retrieve Results Manually](#324-retrieve-results-manually) + - [3.2.5. Archive Test Results](#325-archive-test-results) + - [3.2.6. Results Visualization Report](#326-results-visualization-report) - [4. Quick Start](#4-quick-start) - [4.1. In the Bohrium](#41-in-the-bohrium) - [4.2. In a Local Argo Service](#42-in-a-local-argo-service) @@ -384,9 +385,23 @@ APEX will execute a specific dflow workflow upon each invocation of the command ```shell apex submit param_relax.json param_props.json -c ./global_bohrium.json -w 'dp_demo_0?' 'eam_demo' ``` -if no config JSON and work directory is specified, `./global.json` and `./` will be passed as default values respectively. - -#### 3.2.2. Run Single-Step Locally +if no config JSON and work directory is specified, `./global.json` and `./` will be passed as default values respectively. + +#### 3.2.2. Workflow Inquiry & Operations +APEX supports several commonly used `dflow` inquiry and operation commands as listed below: +- `list`: List all workflows information (usage: `apex list [-h] [-l LABEL] [-c [CONFIG]]`) +- `get`: Get detailed information of a workflow (usage: `apex get [-h] [-c [CONFIG]] ID`) +- `getsteps`: Get detailed steps information of a workflow (usage: `apex getsteps [-h] [-n NAME] [-k KEY] [-p PHASE] [-i ID] [-t TYPE] [-c [CONFIG]] ID`) +- `getkeys`: Get keys of steps from a workflow (usage: `apex getkeys [-h] [-c [CONFIG]] ID`) +- `delete`: Delete a workflow (usage: `apex delete [-h] [-c [CONFIG]] ID`) +- `resubmit`: Resubmit a workflow (usage: `apex resubmit [-h] [-c [CONFIG]] ID`) +- `retry`: Retry a workflow (usage: `apex retry [-h] [-s STEP] ID`) +- `resume`: Resume a workflow (usage: `apex resume [-h] [-c [CONFIG]] ID`) +- `stop`: Stop a workflow (usage: `apex stop [-h] [-c [CONFIG]] ID`) +- `suspend`: Suspend a workflow (usage: `apex suspend [-h] [-c [CONFIG]] ID`) +- `terminate` Terminate a workflow (usage: `apex terminate [-h] [-c [CONFIG]] ID`) + +#### 3.2.3. Run Single-Step Locally APEX also provides a **single-step test mode**, which can run `Make` `run` and `Post` step individually under local enviornment. **Please note that one needs to run command under the work directory in this mode.** User can invoke them by format of `apex run [-h] [-c [CONFIG]] parameter {make_relax,run_relax,post_relax,make_props,run_props,post_props}` (Run `apex run -h` for help). Here is a example to do relaxation in this mode: 1. Firstly, generate relaxation tasks by ```shell @@ -436,15 +451,15 @@ APEX also provides a **single-step test mode**, which can run `Make` `run` and ` ``` The property test can follow similar approach. -#### 3.2.3. Retrieve Results Manually +#### 3.2.4. Retrieve Results Manually -Sometimes when automatically results retrieving fails as workflow finished, you may try to obtained completed test results manually by `download` command with specific `workflow ID` provided: +Sometimes when automatically results retrieving fails as workflow finished, you may try to obtained completed test results manually by `retrieve` command with specific workflow `ID` provided: ```shell -apex retrieve workflow_id [-w Destination_work_dir] [-c [CONFIG]] +apex retrieve ID [-w Destination_work_dir] [-c [CONFIG]] ``` where the `Destination` argument is defaulted to be `./`, and the `CONFIG` JSON is needed to connect to the remote storage. -#### 3.2.4. Archive Test Results +#### 3.2.5. Archive Test Results After completion of each workflow, the results and test parameters of corresponding property will be stored as `json` format automatically under respective work directory named as `all_result.json`. You can also do this manually to update this file based on the latest run by: ``shell @@ -474,7 +489,7 @@ This mode can also result archive to **NoSQL** database. We currently support tw | dynamodb_table_name | String | apex_results | `Dynamodb` table name | | dynamodb_config | Dict | None | Complete parameter dictionary for [boto3 session](https://boto3.amazonaws.com/v1/documentation/api/latest/reference/core/session.html#boto3.session.Session.resource) | -#### 3.2.5. Results Visualization Report +#### 3.2.6. Results Visualization Report Note that this mode **only** runs on computer with **interactive UI** frontend. In this mode, APEX will create a comprehensive and interactive results visualization report according to `all_result.json` within indicated work directories. This is achieved through [Dash APP](https://dash.plotly.com). You can invoke the report app simply under target work directory by: ```shell From 9953703957ffe8b9039d882dc6b496658976587e Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 21 Mar 2024 14:48:04 +0800 Subject: [PATCH 112/123] fix: Kpoint.from_string to from_str --- apex/core/property/Elastic.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/core/property/Elastic.py b/apex/core/property/Elastic.py index 21162a27..6ff948a4 100644 --- a/apex/core/property/Elastic.py +++ b/apex/core/property/Elastic.py @@ -224,7 +224,7 @@ def post_process(self, task_list): kspacing = incar.get("KSPACING") kgamma = incar.get("KGAMMA", False) ret = vasp_utils.make_kspacing_kpoints(poscar_start, kspacing, kgamma) - kp = Kpoints.from_string(ret) + kp = Kpoints.from_str(ret) if os.path.isfile("KPOINTS"): os.remove("KPOINTS") kp.write_file("KPOINTS") From 6918f47aad3d600c067c7cde9955e4dba9b5a04b Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 21 Mar 2024 20:41:28 +0800 Subject: [PATCH 113/123] feat: add .workflow.log to record dflow operations and workflow ID --- apex/flow.py | 10 ++- apex/main.py | 159 +++++++++++++++++++++++++++++++++++++++-------- apex/retrieve.py | 31 +++++++-- 3 files changed, 167 insertions(+), 33 deletions(-) diff --git a/apex/flow.py b/apex/flow.py index a9c393dd..a480dead 100644 --- a/apex/flow.py +++ b/apex/flow.py @@ -3,6 +3,7 @@ import time import shutil import re +import datetime from typing import ( Optional, Type, @@ -122,6 +123,11 @@ def _monitor_props( f'(ID: {self.workflow.id}, UID: {self.workflow.uid})') break + def dump_flow_id(self): + with open('.flow_id.log', 'a') as f: + timestamp = datetime.datetime.now().isoformat() + f.write(f'{self.workflow.id}\tsubmit\t{timestamp}\t{self.download_path}\n') + def _set_relax_flow( self, input_work_dir: dflow.common.S3Artifact, @@ -251,9 +257,9 @@ def submit_relax( ) self.workflow.add(relaxation) self.workflow.submit() + self.dump_flow_id() # Wait for and retrieve relaxation self._monitor_relax() - return self.workflow.id @json2dict @@ -274,6 +280,7 @@ def submit_props( ) self.workflow.add(subprops_list) self.workflow.submit() + self.dump_flow_id() # wait for and retrieve sub-property flows self._monitor_props(subprops_key_list) @@ -304,6 +311,7 @@ def submit_joint( self.workflow.add(relaxation) self.workflow.add(subprops_list) self.workflow.submit() + self.dump_flow_id() # Wait for and retrieve relaxation self._monitor_relax() # Wait for and retrieve sub-property flows diff --git a/apex/main.py b/apex/main.py index 0ccc1e9f..111cd42f 100644 --- a/apex/main.py +++ b/apex/main.py @@ -104,12 +104,12 @@ def parse_args(): formatter_class=argparse.ArgumentDefaultsHelpFormatter ) parser_retrieve.add_argument( - "ID", type=str, - help='Workflow ID to be downloaded' + "-i", "--id", type=str, default=None, + help='Workflow ID to be retrieved' ) parser_retrieve.add_argument( - "-w", "--work", type=str, default='./', - help='destination work directory to be downloaded to' + "-w", "--work", type=str, default='.', + help='Target work directory to be retrieved' ) parser_retrieve.add_argument( "-c", "--config", @@ -145,7 +145,14 @@ def parse_args(): help="Get a workflow", formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) - parser_get.add_argument("ID", help="the workflow ID.") + parser_get.add_argument( + "-i", "--id", type=str, default=None, + help='Workflow ID to get' + ) + parser_get.add_argument( + "-w", "--work", type=str, default='.', + help='Target work directory to get' + ) parser_get.add_argument( "-c", "--config", type=str, nargs='?', @@ -185,7 +192,11 @@ def parse_args(): "--id", type=str, default=None, - help="query by ID", + help="workflow ID to query", + ) + parser_getsteps.add_argument( + "-w", "--work", type=str, default='.', + help='Target work directory' ) parser_getsteps.add_argument( "-t", @@ -206,7 +217,14 @@ def parse_args(): help="Get keys of steps from a workflow", formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) - parser_getkeys.add_argument("ID", type=str, help="the workflow ID.") + parser_getkeys.add_argument( + "-i", "--id", type=str, default=None, + help='Workflow ID to get keys' + ) + parser_getkeys.add_argument( + "-w", "--work", type=str, default='.', + help='Target work directory get keys' + ) parser_getkeys.add_argument( "-c", "--config", type=str, nargs='?', @@ -219,7 +237,14 @@ def parse_args(): help="Delete a workflow", formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) - parser_delete.add_argument("ID", help="the workflow ID.") + parser_delete.add_argument( + "-i", "--id", type=str, default=None, + help='Workflow ID to delete' + ) + parser_delete.add_argument( + "-w", "--work", type=str, default='.', + help='Target work directory delete' + ) parser_delete.add_argument( "-c", "--config", type=str, nargs='?', @@ -232,7 +257,14 @@ def parse_args(): help="Resubmit a workflow", formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) - parser_resubmit.add_argument("ID", help="the workflow ID.") + parser_resubmit.add_argument( + "-i", "--id", type=str, default=None, + help='Workflow ID to resubmit' + ) + parser_resubmit.add_argument( + "-w", "--work", type=str, default='.', + help='Target work directory to resubmit' + ) parser_resubmit.add_argument( "-c", "--config", type=str, nargs='?', @@ -245,7 +277,14 @@ def parse_args(): help="Retry a workflow", formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) - parser_retry.add_argument("ID", help="the workflow ID.") + parser_retry.add_argument( + "-i", "--id", type=str, default=None, + help='Workflow ID to retry' + ) + parser_retry.add_argument( + "-w", "--work", type=str, default='.', + help='Target work directory to retry' + ) parser_retry.add_argument( "-s", "--step", @@ -259,7 +298,14 @@ def parse_args(): help="Resume a workflow", formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) - parser_resume.add_argument("ID", help="the workflow ID.") + parser_resume.add_argument( + "-i", "--id", type=str, default=None, + help='Workflow ID to resume' + ) + parser_resume.add_argument( + "-w", "--work", type=str, default='.', + help='Target work directory to resume' + ) parser_resume.add_argument( "-c", "--config", type=str, nargs='?', @@ -272,7 +318,14 @@ def parse_args(): help="Stop a workflow", formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) - parser_stop.add_argument("ID", help="the workflow ID.") + parser_stop.add_argument( + "-i", "--id", type=str, default=None, + help='Workflow ID to stop' + ) + parser_stop.add_argument( + "-w", "--work", type=str, default='.', + help='Target work directory to stop' + ) parser_stop.add_argument( "-c", "--config", type=str, nargs='?', @@ -285,7 +338,14 @@ def parse_args(): help="Suspend a workflow", formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) - parser_suspend.add_argument("ID", help="the workflow ID.") + parser_suspend.add_argument( + "-i", "--id", type=str, default=None, + help='Workflow ID to suspend' + ) + parser_suspend.add_argument( + "-w", "--work", type=str, default='.', + help='Target work directory to suspend' + ) parser_suspend.add_argument( "-c", "--config", type=str, nargs='?', @@ -298,7 +358,14 @@ def parse_args(): help="Terminate a workflow", formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) - parser_terminate.add_argument("ID", help="the workflow ID.") + parser_terminate.add_argument( + "-i", "--id", type=str, default=None, + help='Workflow ID to terminate' + ) + parser_terminate.add_argument( + "-w", "--work", type=str, default='.', + help='Target work directory to terminate' + ) parser_terminate.add_argument( "-c", "--config", type=str, nargs='?', @@ -415,6 +482,26 @@ def format_time_delta(td: datetime.timedelta) -> str: return "%ds" % td.seconds +def get_id_from_record(work_dir: os.PathLike, operation_name: str = None) -> str: + logging.info(msg='No workflow_id is provided, will retrieve the latest workflow') + workflow_log = os.path.join(work_dir, '.workflow.log') + assert os.path.isfile(workflow_log), \ + 'No workflow_id is provided and no .workflow.log file found in work_dir' + with open(workflow_log, 'r') as f: + try: + last_record = f.readlines()[-1] + except IndexError: + raise RuntimeError('No workflow_id is provided and .workflow.log file is empty!') + workflow_id = last_record[-1].split('\t')[0] + if operation_name: + modified_record = last_record.split('\t') + modified_record[1] = operation_name + modified_record[2] = datetime.datetime.now().isoformat() + with open(workflow_log, 'a') as f: + f.write('\t'.join(modified_record)) + return workflow_id + + def main(): # logging logging.basicConfig(level=logging.INFO) @@ -449,7 +536,9 @@ def main(): format_print_table(t) elif args.cmd == "get": config_dflow(args.config) - wf_id = args.ID + wf_id = args.id + if not wf_id: + wf_id = get_id_from_record(args.work, 'get') wf = Workflow(id=wf_id) info = wf.query() t = [] @@ -474,7 +563,9 @@ def main(): format_print_table(t) elif args.cmd == "getsteps": config_dflow(args.config) - wf_id = args.ID + wf_id = args.id + if not wf_id: + wf_id = get_id_from_record(args.work, 'getsteps') name = args.name key = args.key phase = args.phase @@ -530,31 +621,41 @@ def main(): print() elif args.cmd == "getkeys": config_dflow(args.config) - wf_id = args.ID + wf_id = args.id + if not wf_id: + wf_id = get_id_from_record(args.work, 'getkeys') wf = Workflow(id=wf_id) keys = wf.query_keys_of_steps() print("\n".join(keys)) elif args.cmd == "delete": config_dflow(args.config) - wf_id = args.ID + wf_id = args.id + if not wf_id: + wf_id = get_id_from_record(args.work, 'delete') wf = Workflow(id=wf_id) wf.delete() print(f'Workflow deleted! (ID: {wf.id}, UID: {wf.uid})') elif args.cmd == "resubmit": config_dflow(args.config) - wf_id = args.ID + wf_id = args.id + if not wf_id: + wf_id = get_id_from_record(args.work, 'resubmit') wf = Workflow(id=wf_id) wf.resubmit() print(f'Workflow resubmitted... (ID: {wf.id}, UID: {wf.uid})') elif args.cmd == "resume": config_dflow(args.config) - wf_id = args.ID + wf_id = args.id + if not wf_id: + wf_id = get_id_from_record(args.work, 'resume') wf = Workflow(id=wf_id) wf.resume() print(f'Workflow resumed... (ID: {wf.id}, UID: {wf.uid})') elif args.cmd == "retry": config_dflow(args.config) - wf_id = args.ID + wf_id = args.id + if not wf_id: + wf_id = get_id_from_record(args.work, 'retry') wf = Workflow(id=wf_id) if args.step is not None: wf.retry_steps(args.step.split(",")) @@ -563,19 +664,25 @@ def main(): print(f'Workflow retried... (ID: {wf.id}, UID: {wf.uid})') elif args.cmd == "stop": config_dflow(args.config) - wf_id = args.ID + wf_id = args.id + if not wf_id: + wf_id = get_id_from_record(args.work, 'stop') wf = Workflow(id=wf_id) wf.stop() print(f'Workflow stopped! (ID: {wf.id}, UID: {wf.uid})') elif args.cmd == "suspend": config_dflow(args.config) - wf_id = args.ID + wf_id = args.id + if not wf_id: + wf_id = get_id_from_record(args.work, 'suspend') wf = Workflow(id=wf_id) wf.suspend() print(f'Workflow suspended... (ID: {wf.id}, UID: {wf.uid})') elif args.cmd == "terminate": config_dflow(args.config) - wf_id = args.ID + wf_id = args.id + if not wf_id: + wf_id = get_id_from_record(args.work, 'terminate') wf = Workflow(id=wf_id) wf.terminate() elif args.cmd == 'run': @@ -586,8 +693,8 @@ def main(): ) elif args.cmd == 'retrieve': retrieve_from_args( - workflow_id=args.ID, - destination=args.work, + workflow_id=args.id, + work_dir=args.dest, config_file=args.config, ) elif args.cmd == 'archive': diff --git a/apex/retrieve.py b/apex/retrieve.py index fb939c95..18653e86 100644 --- a/apex/retrieve.py +++ b/apex/retrieve.py @@ -1,6 +1,6 @@ import logging import os - +import datetime from dflow import ( Workflow, download_artifact @@ -11,7 +11,7 @@ def retrieve_results( workflow_id: str, - destination: os.PathLike, + work_dir: os.PathLike, config_dict: dict, ): # config dflow_config and s3_config @@ -20,12 +20,31 @@ def retrieve_results( wf_config.config_bohrium(wf_config.bohrium_config_dict) wf_config.config_s3(wf_config.dflow_s3_config_dict) + # try to retrieve the latest record from .workflow.log if no workflow_id is provided + if not workflow_id: + logging.info(msg='No workflow_id is provided, will retrieve the latest workflow') + workflow_log = os.path.join(work_dir, '.workflow.log') + assert os.path.isfile(workflow_log), \ + 'No workflow_id is provided and no .workflow.log file found in work_dir' + with open(workflow_log, 'r') as f: + try: + last_record = f.readlines()[-1] + except IndexError: + raise RuntimeError('No workflow_id is provided and .workflow.log file is empty!') + workflow_id = last_record[-1].split('\t')[0] + modified_record = last_record.split('\t') + modified_record[1] = 'retrieve' + modified_record[2] = datetime.datetime.now().isoformat() + with open(workflow_log, 'a') as f: + f.write('\t'.join(modified_record)) + + assert workflow_id, 'No workflow ID for operation!' wf = Workflow(id=workflow_id) all_keys = wf.query_keys_of_steps() wf_info = wf.query() download_keys = [key for key in all_keys if key.split('-')[0] == 'propertycal' or key == 'relaxationcal'] task_left = len(download_keys) - print(f'Retrieving {task_left} workflow results {workflow_id} to {destination}') + print(f'Retrieving {task_left} workflow results {workflow_id} to {work_dir}') for key in download_keys: step = wf_info.get_step(key=key)[0] @@ -34,17 +53,17 @@ def retrieve_results( logging.info(f"Retrieving {key}...({task_left} more left)") download_artifact( artifact=step.outputs.artifacts['retrieve_path'], - path=destination + path=work_dir ) else: logging.warning(f"Step {key} with status: {step['phase']} will be skipping...({task_left} more left)") -def retrieve_from_args(workflow_id, destination, config_file): +def retrieve_from_args(workflow_id, work_dir, config_file): print('-------Retrieve Results-------') retrieve_results( workflow_id=workflow_id, - destination=destination, + work_dir=work_dir, config_dict=load_config_file(config_file) ) print('Completed!') From 9a14cfcbf6593a751dc12d69723523c59f59f9df Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 21 Mar 2024 20:48:17 +0800 Subject: [PATCH 114/123] feat: add .workflow.log to record dflow operations and workflow ID --- apex/flow.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apex/flow.py b/apex/flow.py index a480dead..8c15b499 100644 --- a/apex/flow.py +++ b/apex/flow.py @@ -124,7 +124,7 @@ def _monitor_props( break def dump_flow_id(self): - with open('.flow_id.log', 'a') as f: + with open('.workflow.log', 'a') as f: timestamp = datetime.datetime.now().isoformat() f.write(f'{self.workflow.id}\tsubmit\t{timestamp}\t{self.download_path}\n') From ce1c39d6c76d64e08df74145f8032f4352a3828d Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 21 Mar 2024 21:19:58 +0800 Subject: [PATCH 115/123] feat: add .workflow.log to record dflow operations and workflow ID --- apex/main.py | 3 ++- apex/retrieve.py | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/apex/main.py b/apex/main.py index 111cd42f..03287003 100644 --- a/apex/main.py +++ b/apex/main.py @@ -492,7 +492,8 @@ def get_id_from_record(work_dir: os.PathLike, operation_name: str = None) -> str last_record = f.readlines()[-1] except IndexError: raise RuntimeError('No workflow_id is provided and .workflow.log file is empty!') - workflow_id = last_record[-1].split('\t')[0] + workflow_id = last_record.split('\t')[0] + logging.info(msg=f'Operating on workflow ID: {workflow_id}') if operation_name: modified_record = last_record.split('\t') modified_record[1] = operation_name diff --git a/apex/retrieve.py b/apex/retrieve.py index 18653e86..20e112ef 100644 --- a/apex/retrieve.py +++ b/apex/retrieve.py @@ -31,7 +31,8 @@ def retrieve_results( last_record = f.readlines()[-1] except IndexError: raise RuntimeError('No workflow_id is provided and .workflow.log file is empty!') - workflow_id = last_record[-1].split('\t')[0] + workflow_id = last_record.split('\t')[0] + logging.info(msg=f'Operating on workflow ID: {workflow_id}') modified_record = last_record.split('\t') modified_record[1] = 'retrieve' modified_record[2] = datetime.datetime.now().isoformat() From 9f0a9287b2b3b006c8537bfea4352352d10dede4 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 21 Mar 2024 22:08:53 +0800 Subject: [PATCH 116/123] update README.md --- README.md | 36 +++++++++++++++++++++--------------- 1 file changed, 21 insertions(+), 15 deletions(-) diff --git a/README.md b/README.md index 678dc79c..bbc23106 100644 --- a/README.md +++ b/README.md @@ -389,17 +389,23 @@ if no config JSON and work directory is specified, `./global.json` and `./` will #### 3.2.2. Workflow Inquiry & Operations APEX supports several commonly used `dflow` inquiry and operation commands as listed below: -- `list`: List all workflows information (usage: `apex list [-h] [-l LABEL] [-c [CONFIG]]`) -- `get`: Get detailed information of a workflow (usage: `apex get [-h] [-c [CONFIG]] ID`) -- `getsteps`: Get detailed steps information of a workflow (usage: `apex getsteps [-h] [-n NAME] [-k KEY] [-p PHASE] [-i ID] [-t TYPE] [-c [CONFIG]] ID`) -- `getkeys`: Get keys of steps from a workflow (usage: `apex getkeys [-h] [-c [CONFIG]] ID`) -- `delete`: Delete a workflow (usage: `apex delete [-h] [-c [CONFIG]] ID`) -- `resubmit`: Resubmit a workflow (usage: `apex resubmit [-h] [-c [CONFIG]] ID`) -- `retry`: Retry a workflow (usage: `apex retry [-h] [-s STEP] ID`) -- `resume`: Resume a workflow (usage: `apex resume [-h] [-c [CONFIG]] ID`) -- `stop`: Stop a workflow (usage: `apex stop [-h] [-c [CONFIG]] ID`) -- `suspend`: Suspend a workflow (usage: `apex suspend [-h] [-c [CONFIG]] ID`) -- `terminate` Terminate a workflow (usage: `apex terminate [-h] [-c [CONFIG]] ID`) +- `list`: List all workflows information +- `get`: Get detailed information of a workflow +- `getsteps`: Get detailed steps information of a workflow +- `getkeys`: Get keys of steps from a workflow +- `delete`: Delete a workflow +- `resubmit`: Resubmit a workflow +- `retry`: Retry a workflow +- `resume`: Resume a workflow +- `stop`: Stop a workflow +- `suspend`: Suspend a workflow +- `terminate` Terminate a workflow + +Take `stop` as an example (usage: `apex stop [-h] [-i ID] [-w WORK] [-c [CONFIG]]`) user can refer to following three options: +1. `apex stop`, as running at the target `work_dir`, and apex will inquiry workflow `ID` from `.workflow.log` file under the current path (`config.json` is the default config file) +2. `apex stop -w ./EAM_Ti -c ./EAM_Ti/config.json` to indicate target `work_dir` to stop +3. `apex stop relax-fe03j4 -c ./config_bohrium.json` to indicate specific workflow `ID` to stop + #### 3.2.3. Run Single-Step Locally APEX also provides a **single-step test mode**, which can run `Make` `run` and `Post` step individually under local enviornment. **Please note that one needs to run command under the work directory in this mode.** User can invoke them by format of `apex run [-h] [-c [CONFIG]] parameter {make_relax,run_relax,post_relax,make_props,run_props,post_props}` (Run `apex run -h` for help). Here is a example to do relaxation in this mode: @@ -449,15 +455,15 @@ APEX also provides a **single-step test mode**, which can run `Make` `run` and ` ```shell apex run param_relax.json post_relax ``` -The property test can follow similar approach. +The property test can follow a similar approach. #### 3.2.4. Retrieve Results Manually -Sometimes when automatically results retrieving fails as workflow finished, you may try to obtained completed test results manually by `retrieve` command with specific workflow `ID` provided: +Sometimes when results auto-retrieving fails after workflow finishing, you may try to retrieve completed test results manually by the `retrieve` command with a specific workflow `ID` (or target `work_dir`) provided: ```shell -apex retrieve ID [-w Destination_work_dir] [-c [CONFIG]] +apex retrieve [-h] [-i ID] [-w WORK] [-c [CONFIG]] ``` -where the `Destination` argument is defaulted to be `./`, and the `CONFIG` JSON is needed to connect to the remote storage. +where the `WORK` defaults to be `./`, and the `CONFIG` JSON (default: `config.json`) is used to connect to the remote storage. The command usage to similar to [3.2.2. Workflow Inquiry \& Operations](#322-workflow-inquiry--operations) #### 3.2.5. Archive Test Results After completion of each workflow, the results and test parameters of corresponding property will be stored as `json` format automatically under respective work directory named as `all_result.json`. You can also do this manually to update this file based on the latest run by: From 6b22fc72ed864bfd9ef6a9ec034eb82a124b3102 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Thu, 21 Mar 2024 22:40:41 +0800 Subject: [PATCH 117/123] chore: integrate retrieve.py into main.py and delete retrieve.py --- apex/main.py | 44 ++++++++++++++++++++++-------- apex/retrieve.py | 71 ------------------------------------------------ 2 files changed, 33 insertions(+), 82 deletions(-) delete mode 100644 apex/retrieve.py diff --git a/apex/main.py b/apex/main.py index 03287003..30980bd1 100644 --- a/apex/main.py +++ b/apex/main.py @@ -3,7 +3,13 @@ import os import datetime from typing import List -from dflow import Workflow, query_workflows + +from dflow import ( + Workflow, + query_workflows, + download_artifact +) + from apex import ( header, __version__, @@ -13,7 +19,6 @@ from apex.submit import submit_from_args from apex.archive import archive_from_args from apex.report import report_from_args -from apex.retrieve import retrieve_from_args from apex.utils import load_config_file @@ -493,6 +498,7 @@ def get_id_from_record(work_dir: os.PathLike, operation_name: str = None) -> str except IndexError: raise RuntimeError('No workflow_id is provided and .workflow.log file is empty!') workflow_id = last_record.split('\t')[0] + assert workflow_id, 'No workflow ID for operation!' logging.info(msg=f'Operating on workflow ID: {workflow_id}') if operation_name: modified_record = last_record.split('\t') @@ -564,9 +570,7 @@ def main(): format_print_table(t) elif args.cmd == "getsteps": config_dflow(args.config) - wf_id = args.id - if not wf_id: - wf_id = get_id_from_record(args.work, 'getsteps') + wf_id = args.ID name = args.name key = args.key phase = args.phase @@ -686,18 +690,36 @@ def main(): wf_id = get_id_from_record(args.work, 'terminate') wf = Workflow(id=wf_id) wf.terminate() + elif args.cmd == 'retrieve': + config_dflow(args.config) + wf_id = args.id + if not wf_id: + wf_id = get_id_from_record(args.work, 'retrieve') + wf = Workflow(id=wf_id) + work_dir = args.work + all_keys = wf.query_keys_of_steps() + wf_info = wf.query() + download_keys = [key for key in all_keys if key.split('-')[0] == 'propertycal' or key == 'relaxationcal'] + task_left = len(download_keys) + print(f'Retrieving {task_left} workflow results {wf_id} to {work_dir}') + + for key in download_keys: + step = wf_info.get_step(key=key)[0] + task_left -= 1 + if step['phase'] == 'Succeeded': + logging.info(f"Retrieving {key}...({task_left} more left)") + download_artifact( + artifact=step.outputs.artifacts['retrieve_path'], + path=work_dir + ) + else: + logging.warning(f"Step {key} with status: {step['phase']} will be skipping...({task_left} more left)") elif args.cmd == 'run': run_step_from_args( parameter=args.parameter, machine_file=args.config, step=args.step ) - elif args.cmd == 'retrieve': - retrieve_from_args( - workflow_id=args.id, - work_dir=args.dest, - config_file=args.config, - ) elif args.cmd == 'archive': archive_from_args( parameters=args.json, diff --git a/apex/retrieve.py b/apex/retrieve.py deleted file mode 100644 index 20e112ef..00000000 --- a/apex/retrieve.py +++ /dev/null @@ -1,71 +0,0 @@ -import logging -import os -import datetime -from dflow import ( - Workflow, - download_artifact -) -from apex.config import Config -from apex.utils import load_config_file - - -def retrieve_results( - workflow_id: str, - work_dir: os.PathLike, - config_dict: dict, -): - # config dflow_config and s3_config - wf_config = Config(**config_dict) - wf_config.config_dflow(wf_config.dflow_config_dict) - wf_config.config_bohrium(wf_config.bohrium_config_dict) - wf_config.config_s3(wf_config.dflow_s3_config_dict) - - # try to retrieve the latest record from .workflow.log if no workflow_id is provided - if not workflow_id: - logging.info(msg='No workflow_id is provided, will retrieve the latest workflow') - workflow_log = os.path.join(work_dir, '.workflow.log') - assert os.path.isfile(workflow_log), \ - 'No workflow_id is provided and no .workflow.log file found in work_dir' - with open(workflow_log, 'r') as f: - try: - last_record = f.readlines()[-1] - except IndexError: - raise RuntimeError('No workflow_id is provided and .workflow.log file is empty!') - workflow_id = last_record.split('\t')[0] - logging.info(msg=f'Operating on workflow ID: {workflow_id}') - modified_record = last_record.split('\t') - modified_record[1] = 'retrieve' - modified_record[2] = datetime.datetime.now().isoformat() - with open(workflow_log, 'a') as f: - f.write('\t'.join(modified_record)) - - assert workflow_id, 'No workflow ID for operation!' - wf = Workflow(id=workflow_id) - all_keys = wf.query_keys_of_steps() - wf_info = wf.query() - download_keys = [key for key in all_keys if key.split('-')[0] == 'propertycal' or key == 'relaxationcal'] - task_left = len(download_keys) - print(f'Retrieving {task_left} workflow results {workflow_id} to {work_dir}') - - for key in download_keys: - step = wf_info.get_step(key=key)[0] - task_left -= 1 - if step['phase'] == 'Succeeded': - logging.info(f"Retrieving {key}...({task_left} more left)") - download_artifact( - artifact=step.outputs.artifacts['retrieve_path'], - path=work_dir - ) - else: - logging.warning(f"Step {key} with status: {step['phase']} will be skipping...({task_left} more left)") - - -def retrieve_from_args(workflow_id, work_dir, config_file): - print('-------Retrieve Results-------') - retrieve_results( - workflow_id=workflow_id, - work_dir=work_dir, - config_dict=load_config_file(config_file) - ) - print('Completed!') - From c2c15aa6951e056d6c7105d208c7edb19842d600 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 22 Mar 2024 13:52:21 +0800 Subject: [PATCH 118/123] chore: revise print out help in DashReportApp.py --- apex/reporter/DashReportApp.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/apex/reporter/DashReportApp.py b/apex/reporter/DashReportApp.py index 77596449..fd45bb7f 100644 --- a/apex/reporter/DashReportApp.py +++ b/apex/reporter/DashReportApp.py @@ -338,8 +338,9 @@ def _generate_dynamic_callbacks(self, count): def run(self, **kwargs): Timer(1.2, self.open_webpage).start() print('Dash server running... (See the report at http://127.0.0.1:8050/)') - print('NOTE: If clipboard buttons do not function well, try to reload the page for one time.') - print('NOTE: Do not over-refresh the page as duplicate error may occur. ' + print('NOTE: If two Dash pages are automatically opened in your browser, you can close the first one.') + print('NOTE: If the clipboard buttons do not function well, try to reload the page one time.') + print('NOTE: Do not over-refresh the page as duplicate errors may occur. ' 'If did, stop the server and re-execute the apex report command.') self.app.run(**kwargs) From c60068e4215a848feff4954cc2b0ec67bc7ab686 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 22 Mar 2024 13:52:48 +0800 Subject: [PATCH 119/123] update README.md for v1.2.0 --- README.md | 29 +++++++++++++++-------------- 1 file changed, 15 insertions(+), 14 deletions(-) diff --git a/README.md b/README.md index bbc23106..43ad3bf2 100644 --- a/README.md +++ b/README.md @@ -1,21 +1,18 @@ # APEX: Alloy Property EXplorer using simulations -[APEX](https://github.com/deepmodeling/APEX): Alloy Property EXplorer using simulations, is a component of the [AI Square](https://aissquare.com/) project that involves the restructuring of the [DP-Gen](https://github.com/deepmodeling/dpgen) `auto_test` module to develop a versatile and extensible Python package for general alloy property testing. This package enables users to conveniently establish a wide range of property-test workflows by utilizing various computational approaches, including support for LAMMPS, VASP, and ABACUS. - -## New Features Update (v1.0) -* Add calculation function of `phonon` spectrum (v1.1.0) -* Decouple property calculations into individual sub-workflow to facilitate the customization of complex property functions -* Support one-click parallel submission of multiple workflows -* Support `run` step in the single step test mode (Interaction method similar to `auto_test`) -* Allow user to adjust concurrency for task submission via `group_size` and `pool_size` -* Allow user to customize `suffix` of property calculation directory so that multiple tests with identical property templates but different settings can be run within one workflow -* Refactor and optimize the command line interaction -* Enhance robustness across diverse use scenarios, especially for the local debug mode +[APEX](https://github.com/deepmodeling/APEX): Alloy Property EXplorer using simulations, is a component of the [AI Square](https://aissquare.com/) project that involves the restructuring of the [DP-Gen](https://github.com/deepmodeling/dpgen) `auto_test` module to develop a versatile and extensible Python package for general alloy property testing. This package enables users to conveniently establish a wide range of cloud-native property-test workflows by utilizing various computational approaches, including LAMMPS, VASP, and ABACUS. + +## v1.2 New Features Update +* Add `retrieve` sub-command allowing results to be retrieved independently and manually for multiple properties (Remove `Distributor` and `Collector` OP) +* Support common **dflow operations** within the terminal command +* Support results `archive` function to the local path and NoSQL database ([MongoDB](https://www.mongodb.com/) and [DynamoDB](https://aws.amazon.com/cn/dynamodb/)) +* Add `report` sub-command for quick results visualization and cross-comparison via a front-end APP based on [Dash](https://dash.plotly.com) +* Support [SeeK-path](https://seekpath.readthedocs.io/en/latest/index.html) for automatic band path search in `phonon` calculation ## Table of Contents - [APEX: Alloy Property EXplorer using simulations](#apex-alloy-property-explorer-using-simulations) - - [New Features Update (v1.0)](#new-features-update-v10) + - [v1.2 New Features Update](#v12-new-features-update) - [Table of Contents](#table-of-contents) - [1. Overview](#1-overview) - [2. Easy Install](#2-easy-install) @@ -497,15 +494,19 @@ This mode can also result archive to **NoSQL** database. We currently support tw #### 3.2.6. Results Visualization Report Note that this mode **only** runs on computer with **interactive UI** frontend. -In this mode, APEX will create a comprehensive and interactive results visualization report according to `all_result.json` within indicated work directories. This is achieved through [Dash APP](https://dash.plotly.com). You can invoke the report app simply under target work directory by: +In this mode, APEX will create a comprehensive and interactive results visualization report according to `all_result.json` within indicated work directories. This is achieved through [Dash](https://dash.plotly.com) App. You can invoke the report app simply under target work directory by: ```shell apex report ``` Or indicate multiple work directories or path of result file in `json` format by `-w` for cross-comparison. Here is an example: ```shell -apex report -w MEAM.bk DP/all_result.json +apex report -w DP/all_result.json ./MEAM_00* ``` Once the report app is opened (or manully via http://127.0.0.1:8050/), one can select interesting configuration and type of property and the result plot and data table will be shown accordingly. +**NOTE**: +- If two Dash pages are automatically opened in your browser, you can close the first one. +- If the clipboard buttons do not function well, try to reload the page one time. +- Do not over-refresh the page as duplicate errors may occur. If did, stop the server and re-execute the apex report command.

Fig3

Figure 3. Demonstration of APEX Results Visualization Report

From 04f321cfee7fad60fb22d86444d08e9734d1af9a Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Fri, 22 Mar 2024 15:27:36 +0800 Subject: [PATCH 120/123] update README.md for v1.2.0 --- README.md | 11 ++++++++--- docs/images/interstitial_table.png | Bin 0 -> 731076 bytes 2 files changed, 8 insertions(+), 3 deletions(-) create mode 100644 docs/images/interstitial_table.png diff --git a/README.md b/README.md index 43ad3bf2..a44ebebf 100644 --- a/README.md +++ b/README.md @@ -2,17 +2,18 @@ [APEX](https://github.com/deepmodeling/APEX): Alloy Property EXplorer using simulations, is a component of the [AI Square](https://aissquare.com/) project that involves the restructuring of the [DP-Gen](https://github.com/deepmodeling/dpgen) `auto_test` module to develop a versatile and extensible Python package for general alloy property testing. This package enables users to conveniently establish a wide range of cloud-native property-test workflows by utilizing various computational approaches, including LAMMPS, VASP, and ABACUS. -## v1.2 New Features Update +## v1.2 New Features and Revisions Update * Add `retrieve` sub-command allowing results to be retrieved independently and manually for multiple properties (Remove `Distributor` and `Collector` OP) * Support common **dflow operations** within the terminal command * Support results `archive` function to the local path and NoSQL database ([MongoDB](https://www.mongodb.com/) and [DynamoDB](https://aws.amazon.com/cn/dynamodb/)) * Add `report` sub-command for quick results visualization and cross-comparison via a front-end APP based on [Dash](https://dash.plotly.com) * Support [SeeK-path](https://seekpath.readthedocs.io/en/latest/index.html) for automatic band path search in `phonon` calculation - +* Support eight conventional HCP interstitial configurations in `interstitial` calculation +* Change single step run command from `test` to `run` ## Table of Contents - [APEX: Alloy Property EXplorer using simulations](#apex-alloy-property-explorer-using-simulations) - - [v1.2 New Features Update](#v12-new-features-update) + - [v1.2 New Features and Revisions Update](#v12-new-features-and-revisions-update) - [Table of Contents](#table-of-contents) - [1. Overview](#1-overview) - [2. Easy Install](#2-easy-install) @@ -267,6 +268,10 @@ Below are three examples (for detailed explanations of each parameter, please re | insert_ele | List[String] | ["Al"] | The element to be inserted | | supercell | List[Int] | [3, 3, 3] | The supercell to be constructed, default =[1,1,1] | | conf_filters | Dict | "min_dist": 1.5 | Filter out the undesirable configuration | +
+ Fig3 +

+
##### 3.1.2.6. Gamma Line
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z7eO#uWeNxby~P}R@WbA0F%Igfh<1b6-|MO{Vm~zbnH(PRIXPl{qL;a78LT5(6W~^3 z#PKF5-jV*o2rNMrN^*MeN>tCPhYaFfXaxm7oSChqlY>hX zq+T9kT8Q?r<|0$n3GF0|Wh?9$#%2)476#fUGC{f_hrX+i`Nf~^m0&Z!hW_b_1`mL; zv!D%wl^3VuB&_QAjDe)TPW%L9DC39PXBZ*&&OGb+(#Lo@G-Iv+&B;XjpI!c^#?#Vp(zQTDiZw{qiyn)0^flx)&E*r-@)38T+(7B1p~HJBoWjxV zf$LKS_1=wIEZ=^A@zc@7M3P%%zp^zYZkV*rI=ykUG#SHf?}|v8Nb_~@7)Xa}s!`hk z_fFzP3RJ3w`{>gSTsEWmy@ab5^otfXO0c5$pu7OHboeNGcbyv z&=+3Um}BU5F6pemKu$6_uAK(;7(WCApPv)(B&-BiQtMQp=VMN>pF;tUhLpHhqdvfh zbXI8AzZMNlBA3phxVVn?6NI*k-(=o4REsf^Wu9C|K!)8b8|sPG@~KUwc8m3v9M451 zO2Fve*0Y`M-1#U%(>9qhyzo8`Y9Z6EIuiy*p)Fk?Q*>+&Ad32m>Cz!}ZR5}=g5bIh zH?JEiJF-J%{qH_Vr4;b!wF6iD%YAEa2^>_KJRxDW`U=x=4PMGj1v7ajk@-rtjGmAv z?Pc?fU=?Dcbb#L1*&CvHWcy#_n3v@OFs{6NY$~(sypJ5ySy>*(aNu8O{b59pU%HvZ zVo`_4w*VMc{bR@v8{i|+w-t*K?nj>fe?u6EAC@ Date: Fri, 22 Mar 2024 18:27:50 +0800 Subject: [PATCH 121/123] update README.md for v1.2.0 --- README.md | 4 ++-- examples/lammps_demo/global_bohrium.json | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index a44ebebf..69894e49 100644 --- a/README.md +++ b/README.md @@ -550,8 +550,8 @@ The most efficient method for submitting an APEX workflow is through the preconf "email": "YOUR_EMAIL", "password": "YOUR_PASSWD", "program_id": 1234, - "apex_image_name":"registry.dp.tech/dptech/prod-11045/apex-dependencies:0.0.3", - "lammps_image_name": "registry.dp.tech/dptech/prod-11045/deepmd-kit:deepmd-kit2.1.1_cuda11.6_gpu", + "apex_image_name":"registry.dp.tech/dptech/prod-11045/apex-dependency:1.2.0", + "lammps_image_name": "registry.dp.tech/dptech/prod-11045/deepmdkit-phonolammps:2.1.1", "lammps_run_command":"lmp -in in.lammps", "scass_type":"c8_m31_1 * NVIDIA T4" } diff --git a/examples/lammps_demo/global_bohrium.json b/examples/lammps_demo/global_bohrium.json index db9dcfa6..dcdf0252 100644 --- a/examples/lammps_demo/global_bohrium.json +++ b/examples/lammps_demo/global_bohrium.json @@ -4,8 +4,8 @@ "email": "YOUR_EMAIL", "password": "YOUR_PASSWD", "program_id": 1234, - "apex_image_name":"registry.dp.tech/dptech/prod-11045/apex-dependency:1.1.0", - "lammps_image_name": "registry.dp.tech/dptech/prod-11461/phonopy:v1.2", + "apex_image_name":"registry.dp.tech/dptech/prod-11045/apex-dependency:1.2.0", + "lammps_image_name": "registry.dp.tech/dptech/prod-11045/deepmdkit-phonolammps:2.1.1", "group_size": 4, "pool_size": 1, "run_command":"lmp -in in.lammps", From b0c47204e94effdf412fba94474394095c1c56bb Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Sat, 23 Mar 2024 00:51:48 +0800 Subject: [PATCH 122/123] fix: detour lammps dump synchronizing problem when deepmd-kit version >= 2.1.5 --- apex/core/calculator/Lammps.py | 12 +++++++++--- apex/core/calculator/lib/lammps_utils.py | 17 +++++++++++++++-- 2 files changed, 24 insertions(+), 5 deletions(-) diff --git a/apex/core/calculator/Lammps.py b/apex/core/calculator/Lammps.py index d68fd56e..7cd01adb 100644 --- a/apex/core/calculator/Lammps.py +++ b/apex/core/calculator/Lammps.py @@ -60,9 +60,9 @@ def set_inter_type_func(self): self.inter_func = inter_eam_alloy def set_model_param(self): + deepmd_version = self.inter.get("deepmd_version", "1.2.0") if self.inter_type == "deepmd": model_name = os.path.basename(self.model) - deepmd_version = self.inter.get("deepmd_version", "1.2.0") self.model_param = { "type": self.inter_type, "model_name": [model_name], @@ -74,14 +74,16 @@ def set_model_param(self): self.model_param = { "type": self.inter_type, "model_name": model_name, - "param_type": self.type_map + "param_type": self.type_map, + "deepmd_version": deepmd_version, } else: model_name = os.path.basename(self.model) self.model_param = { "type": self.inter_type, "model_name": [model_name], - "param_type": self.type_map + "param_type": self.type_map, + "deepmd_version": deepmd_version, } def make_potential_files(self, output_dir): @@ -169,6 +171,7 @@ def make_input_file(self, output_dir, task_type, task_param): cal_type = task_param["cal_type"] cal_setting = task_param["cal_setting"] + prop_type = task_param.get("type", "relaxation") self.set_model_param() @@ -227,6 +230,7 @@ def make_input_file(self, output_dir, task_type, task_param): maxiter, maxeval, False, + prop_type=prop_type, ) elif [relax_pos, relax_shape, relax_vol] == [True, True, True]: fc = lammps_utils.make_lammps_equi( @@ -239,6 +243,7 @@ def make_input_file(self, output_dir, task_type, task_param): maxiter, maxeval, True, + prop_type=prop_type, ) elif [relax_pos, relax_shape, relax_vol] == [ True, @@ -288,6 +293,7 @@ def make_input_file(self, output_dir, task_type, task_param): maxiter, maxeval, False, + prop_type=prop_type, ) elif [relax_pos, relax_shape, relax_vol] == [False, False, False]: fc = lammps_utils.make_lammps_eval( diff --git a/apex/core/calculator/lib/lammps_utils.py b/apex/core/calculator/lib/lammps_utils.py index 7c3484cc..12693784 100644 --- a/apex/core/calculator/lib/lammps_utils.py +++ b/apex/core/calculator/lib/lammps_utils.py @@ -292,6 +292,8 @@ def make_lammps_equi( maxiter=5000, maxeval=500000, change_box=True, + *args, + **kwargs ): type_map_list = element_list(type_map) @@ -299,8 +301,18 @@ def make_lammps_equi( make lammps input for equilibritation """ deepmd_version = param.get("deepmd_version", None) + is_new_dpmd = False if deepmd_version: split_v = deepmd_version.split('.') + is_new_dpmd = bool(int(split_v[0]) >= 2 and int(split_v[1]) >= 1 and int(split_v[2]) >= 5) + prop_type = kwargs.get("prop_type", "others") + dump_step = 100 + # detour sychronizing problem of dumping in new version of deepmd-kit >=2.1.5 + if is_new_dpmd and prop_type == "relaxation": + # make dump_step as large as possible to omit all middle frames and force sychronizing + dump_step = 100000 + + # in.lammps ret = "" ret += "clear\n" ret += "units metal\n" @@ -321,11 +333,12 @@ def make_lammps_equi( ret += ( "thermo_style custom step pe pxx pyy pzz pxy pxz pyz lx ly lz vol c_mype\n" ) - ret += "dump 1 all custom 100 dump.relax id type xs ys zs fx fy fz\n" + ret += f"dump 1 all custom {dump_step} dump.relax id type xs ys zs fx fy fz\n" ret += "min_style cg\n" if change_box: ret += "fix 1 all box/relax iso 0.0 \n" - if deepmd_version and int(split_v[0]) >= 2 and int(split_v[1]) >= 1 and int(split_v[2]) >= 5: + if is_new_dpmd and prop_type != "relaxation": + # detour synchronizing problem of property calculation by doing one minimization only pass else: ret += "minimize %e %e %d %d\n" % (etol, ftol, maxiter, maxeval) From 12b59225efca66c8116568826f38acab692b67e7 Mon Sep 17 00:00:00 2001 From: Zhuoyuan <75076820+ZLI-afk@users.noreply.github.com> Date: Wed, 27 Mar 2024 11:56:24 +0800 Subject: [PATCH 123/123] update README.md --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 69894e49..e6c72caf 100644 --- a/README.md +++ b/README.md @@ -9,6 +9,7 @@ * Add `report` sub-command for quick results visualization and cross-comparison via a front-end APP based on [Dash](https://dash.plotly.com) * Support [SeeK-path](https://seekpath.readthedocs.io/en/latest/index.html) for automatic band path search in `phonon` calculation * Support eight conventional HCP interstitial configurations in `interstitial` calculation +* Add four more **ML** pair styles (`snap`, `gap`, `rann` and `mace`) and additional `meam-spline` in LAMMPS interation type support * Change single step run command from `test` to `run` ## Table of Contents

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