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zr#~=YB+{-{nfrW2K%aTtu$HI6tb)&oJqy7&?1$IzbCci*DtCdlg!3lAY)BLlYI;o%1{>w%2)Y ztbK5X>K*IPYeDvF{ZDeUe+a-WA(%{xT+hPTit4qL6-&lU&K zXNp0LSfK=6c6`JkvT{{|1Ta4)c~_%Ur-;WE0m&{Qz>1>#)2QIe@qoq$!z^geN znZHVvQCBQ6|3h$+q8FDDm$jzi7Q1L8Bag9vclKGQLgh~Kt4;-(I3UX+s|I-Ia~fkr zV_?*44p3523|swvgd?1M3zvc}Te5IpAWc^w1KGF}q9rQ3uAFDU?|` zq4AWL-qs>?=x3YuBlLFBK9S(RvC#)w)kD{w&Z%Y}fhWJ5srk%vnC8CSwZ?!n;(nm9 zN!JqKWUGAU(Hrikjzr7hmdR>lxNQyMSaqidCf%@Fy6DJV*0_Af2tueuPx5vqHmPY|&+0?VLWiu$$vtrcKU z_(z5HcB61dLj3oXxrwNvg2#1H(fKG^(JW(gKZmcgJt9LCAd8Prq@TndD&=YMKG**8 zIEPr{gux{*Rq?khZ&uCs5}|E^(H(#B_i^1AW?diNggPc2Aw!CaQD?;&a{2oCAkr&F zVr)XW$;huihbL;01rf2de{ z^JqNC;)9`F^Wr0JGo{e_J?g2RpoCrEsW>{=Bm_c3=Prcv4GROZIVH#f`C{t6-}|5g zXi32bC8)XXdPCZniD)@h)J*3(p&0*!xCrSa)mP_~8N~0szlVb8 zWD8LRYWVTy3QByJN1DcgyHK)1bR=#9U?%3u*yRtVK4l@IUicRyx76bFUvlA)iHGJrq z8M2Pfq4sFH6T1CYs<|cgSTdI|k3((5WywP|?qlXCbfeI%DeCP+JC=j-R`i4zQ$m8pf~S7 Date: Wed, 6 Nov 2024 03:27:22 +0800 Subject: [PATCH 2/8] add contribution part --- doc/contribute.md | 186 ++++++++++++++++++++++++++++++---------------- 1 file changed, 123 insertions(+), 63 deletions(-) diff --git a/doc/contribute.md b/doc/contribute.md index 90b2bda..c913e81 100644 --- a/doc/contribute.md +++ b/doc/contribute.md @@ -1,8 +1,11 @@ # How to Contribute ## Submitting issues and pull requests -We welcome users of SPARC-X and SPARC-X-API to submit issues and pull requests via github. -When reporting a bug, please make sure to include the following information: +We welcome users of SPARC-X and SPARC-X-API to submit +[issues](https://github.com/SPARC-X/SPARC-X-API/issues) and [pull +requests](https://github.com/SPARC-X/SPARC-X-API/pulls). +When reporting a bug, please make sure to include the following +information: - `SPARC` version (if available. Should look like "Month Day, Year" in the `.out` file) - `SPARC-X-API` version or commit hash @@ -11,94 +14,151 @@ When reporting a bug, please make sure to include the following information: ## Notes for developers -We recommend the following steps to setup the test environment and modify codes +We recommend the following steps to setup the test environment and modify codes. ### Setting up environment -Pip installation from github's master branch (or your own fork), and download -a copy of the latest pseudopotential files. +We recommend to work in a clean conda environment (or virtualenv), +with pip installation from [master +branch](https://github.com/SPARC-X/SPARC-X-API) (or your own fork), +and download the pseudopotential files. -```python +```bash +conda create -n sparc-x-api-dev python=3.11 pip +conda activate sparc-x-api-dev git clone https://github.com/SPARC-X/SPARC-X-API.git -pip install -e "sparc-x-api[test]" +cd SPARC-X-API +pip install -e ".[test]" python -m sparc.download_data ``` +The above steps will also install `pre-commit` as the syntax checker and +cleaner before git commits. Although optional, we strongly recommend enabling +`pre-commit` hooks on your local system to ensure the same formatting across +different contributors: +```bash +# At the SPARC-X-API root +pre-commit install +``` +which installs the hook to `.git/hooks/pre-commit`. + +Please check +[`.pre-commit-config.yaml`](https://github.com/SPARC-X/SPARC-X-API/blob/master/.pre-commit-config.yaml) +for pre-commit hooks used in this project, and change them if needed. + +### Installing SPARC C/C++ binary + If you need to test running DFT using the API, compile or install the `sparc` executables following the [manual](https://github.com/SPARC-X/SPARC/blob/master/README.md). +**TODO** refer to the installation guide instead. + ### Running tests -All unit tests are based on `pytest` and inside `tests/` directory. -To run all tests (no heavy DFT calculations): +All unit tests are in the `tests/` directory and are based on the +[`pytest`](https://docs.pytest.org/en/stable/) framework. + +To run all compatible tests at once: ```python python -m pytest -svv tests/ ``` -If you are on a HPC environment, you can opt to run a comprehensive test suite with DFT calculations: -```python -python -m pytest -svv tests/test_all_dft.py -``` +There are several tests that will only be activated when certain +environment variables are set (may subject to changes): -(*Draft, to be implemented later*) +- [`test_read_all_examples.py`](https://github.com/SPARC-X/SPARC-X-API/blob/master/tests/test_read_all_examples.py): test for parsing all examples from a SPARC C/C++ release. Requires: + - `SPARC_TESTS_DIR`: directory to local SPARC test files, e.g. `SPARC-master/tests` + - `SPARC_DOC_PATH` (optional): directory to LaTeX documentation sources, e.g. `SPARC-master/doc/.LaTeX`, to generate compatible JSON schema + - Valid SPARC command (e.g. via `ASE_SPARC_COMMAND`): optional, to run `test_quick_examples` step -### Adding examples -All examples are listed in `examples/` directory. Please add examples that are important -for demonstrating the functionalities of `SPARC-X-API` while the calculations can be -finished using moderate computating power (e.g. a few minutes with 4 CPU cores). +- [`test_socket.py`](https://github.com/SPARC-X/SPARC-X-API/blob/master/tests/test_socket.py): test for socket calculations. Requires: + - Setting up correct SPARC command (e.g. via `ASE_SPARC_COMMAND`) + - Having socket-compatible SPARC binary -The examples can have the name in the format `ex[Number]-[purpose].py`. +### Editing documentation -### Code structure +Source files for documentation are placed under `doc/` directory, +which are written using [MyST +flavor](https://myst-parser.readthedocs.io/en/latest/) of +Markdown. The source `.md` files, together with the main `README.md` +are then rendered to html files using `sphinx`. -Below is a brief overview of the modules in `SPARC-X-API` with simple explanations -``` -sparc -├── __init__.py -├── api.py # Includes SparcAPI class for parameter validation -├── calculator.py # Interface to the SPARC DFT code -├── cli.py # `sparc-ase` interface -├── common.py # Definition of common directories -├── docparser.py # Function and cli interface for parsing the SPARC DFT document -├── download_data.py # Cli tool to download pseudopotential files -├── io.py # Provides `SparcBundle` class, `read_sparc` and `write_sparc` functions -├── quicktest.py # Cli tool for post-installation sanity check -├── utils.py # Common utilities -├── psp/ # Place-holder directory for pseudopotentials (used for `download_data.py`) -├── sparc_json_api # Directory for maintaining the JSON API -│   └── parameters.json -├── sparc_parsers # Parsers for individual SPARC in-/output formats -│   ├── __init__.py -│   ├── aimd.py -│   ├── atoms.py -│   ├── geopt.py -│   ├── inpt.py -│   ├── ion.py -│   ├── out.py -│   ├── pseudopotential.py -│   ├── static.py -│   └── utils.py +After [setting up the test environment](#setting-up-environment), +additional packages for doc rendering can be installed via: +```bash +cd SPARC-X-API +pip install -e ".[doc]" ``` -### CI/CD by Github Actions - -The repo contains a few CI/CD pipelines based on Github Actions. You -may need to take care of the settings if you're one of the -maintainers. For normal code contributors, this section may be -omitted. +To generate the doc files locally, run: +```bash +cd SPARC-X-API +sphinx doc doc/_build +``` +and then open `doc/_build/index.html` in a browser. -- Unit test +Details about hosting the doc on Github pages please refer to the +[maintenance guide](maintainers.md). -The steps are described [here](.github/workflows/installation_test.yml). -Please make sure to exclude any computationally-heavy tests from the step "Test with pytest". +### Adding examples -- Coverage +All examples are listed in `examples/` directory. Please add examples +that are important for demonstrating the functionalities of +`SPARC-X-API` while the calculations can be finished using moderate +computating power (e.g. a few minutes with 4 CPU cores). -The CI workflow contains a coverage report step based on the unit test -and generates a [coverage -badge](https://github.com/SPARC-X/SPARC-X-API/blob/badges/badges/coverage.svg) -on the [`badges` -branch](https://github.com/SPARC-X/SPARC-X-API/tree/badges). +The examples can have the name in the format `ex[Number]-[purpose].py`. -For repo maintainers, please make sure the `badges` branch is present and **do not merge to this branch**. + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + From 935d0aedb0c1dccb23529a68e64a9ace4d00ad17 Mon Sep 17 00:00:00 2001 From: "T.Tian" Date: Wed, 6 Nov 2024 03:33:34 +0800 Subject: [PATCH 3/8] update contribute --- doc/contribute.md | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/doc/contribute.md b/doc/contribute.md index c913e81..20bd98d 100644 --- a/doc/contribute.md +++ b/doc/contribute.md @@ -7,7 +7,7 @@ requests](https://github.com/SPARC-X/SPARC-X-API/pulls). When reporting a bug, please make sure to include the following information: -- `SPARC` version (if available. Should look like "Month Day, Year" in the `.out` file) +- `SPARC` version (if available). Should look like "Month Day, Year" in the `.out` file) - `SPARC-X-API` version or commit hash - Minimal example for reproducing the error - Error trace message @@ -67,9 +67,9 @@ There are several tests that will only be activated when certain environment variables are set (may subject to changes): - [`test_read_all_examples.py`](https://github.com/SPARC-X/SPARC-X-API/blob/master/tests/test_read_all_examples.py): test for parsing all examples from a SPARC C/C++ release. Requires: - - `SPARC_TESTS_DIR`: directory to local SPARC test files, e.g. `SPARC-master/tests` - - `SPARC_DOC_PATH` (optional): directory to LaTeX documentation sources, e.g. `SPARC-master/doc/.LaTeX`, to generate compatible JSON schema - - Valid SPARC command (e.g. via `ASE_SPARC_COMMAND`): optional, to run `test_quick_examples` step + - `SPARC_TESTS_DIR`: directory to local SPARC test files, e.g. `SPARC-master/tests` + - `SPARC_DOC_PATH` (optional): directory to LaTeX documentation sources, e.g. `SPARC-master/doc/.LaTeX`, to generate compatible JSON schema + - Valid SPARC command (e.g. via `ASE_SPARC_COMMAND`): optional, to run `test_quick_examples` step - [`test_socket.py`](https://github.com/SPARC-X/SPARC-X-API/blob/master/tests/test_socket.py): test for socket calculations. Requires: @@ -110,6 +110,11 @@ computating power (e.g. a few minutes with 4 CPU cores). The examples can have the name in the format `ex[Number]-[purpose].py`. +## Notes for repo maintainers + +Please check the [maintenance guide](maintainers.md) for roles +involving admin privileges. + From 5ce5fc845ce5a8a5dc652bc4f371adfffac92fb9 Mon Sep 17 00:00:00 2001 From: "T.Tian" Date: Wed, 6 Nov 2024 10:34:16 +0800 Subject: [PATCH 4/8] refine install part --- doc/installation.md | 89 ++++++++++++++++++++++++++++++++++++++------- 1 file changed, 76 insertions(+), 13 deletions(-) diff --git a/doc/installation.md b/doc/installation.md index e51d0e9..8f230e3 100644 --- a/doc/installation.md +++ b/doc/installation.md @@ -1,30 +1,39 @@ # Installation -The Python API may be installed via either of the following approaches: +SPARC-X-API may be installed via the following approaches: -### 1. Via `anaconda` or `miniconda` (recommended) +(use-conda)= +## Using [`conda`]() (recommended) -Set up a [conda environment](https://conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html#creating-an-environment-with-commands) and install the Python API, -which includes the pseudopotential files: +You can use any of [`anaconda`](), [`miniconda`](), or +[`micromamba`]() to install a `conda` package engine. The rest of the +steps will be made in a [conda +environment](https://conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html#creating-an-environment-with-commands) +to get the latest release of SPARC-X-API that comes with the pseudopotentials installed: ```bash # Change 'sparc-env' to your desired name if needed -conda create -n sparc-env +conda create -n sparc-env python=3.11 pip mamba conda activate sparc-env conda install -c conda-forge sparc-x-api ``` + On Linux platforms (x86_64, aarch64), you can also install the -precompiled `sparc` DFT binaries alongside the API: +pre-compiled SPARC DFT binaries alongside the API: ```bash conda install -c conda-forge sparc-x -conda activate sparc-env # Re-activate to have the env variables effective +# Re-activate to have the env variables effective +conda activate sparc-env ``` -### 2. Manual installation from source with `pip` +## [`pip`]() install from source + +You can installed the SPARC-X-API from the latest commit using `pip` + ```bash python -m pip install git+https://github.com/SPARC-X/SPARC-X-API ``` @@ -35,14 +44,68 @@ Optionally, you can download the latest SPMS pseudopotentials and unpacks the ps python -m sparc.download_data ``` +For developers, please check the [how to +contribute](#setting-up-environment) page for setting up a development +environment for SPARC-X-API. + +## Install the SPARC binary code + +To utilize the API for drive SPARC calculations, please following the +[SPARC manual](https://github.com/SPARC-X/SPARC) for compilation and +installation of the SPARC DFT code itself. + +We recommend using the [`conda-forge` package](#use-conda) to install +the pre-compiled SPARC binary. If you want to compile the latest SPARC +C/C++, it is also straightforward: + +### Use `conda` toolchains + +In the previously configured `sparc-env` environment, install the +build dependencies and compile. The following process compilers SPARC +with OpenMPI/OpenBLAS/Scalapack toolchains. + +```bash +conda activate sparc-env +mamba install -c conda-forge \ + make compilers \ + fftw=*=mpi_openmpi_* \ + openblas openmpi scalapack +git clone https://github.com/SPARC-X/SPARC.git +cd SPARC/src +make USE_MKL=0 USE_SCALAPACK=1 USE_FFTW=1 +``` + +The compiled binary will be at `SPARC/lib/sparc`, and will run when +`sparc-env` environment is activated. + +**TODO** MKL available? + +### Compiling SPARC on HPC + +High Performance Clusters (HPC) machines usually have some specific +requirements about the parallel and numerical library setups. While +conda installation works in most cases, it is often true to compile +SPARC with existing MPI/MKL/BLAS libraries to ensure optimal +performance. The following example shows the compilation with Intel +MKL/MPICH on Georgia Tech's Pheonix cluster: + +```bash +module load git intel-one-api fftw +git clone https://github.com/SPARC-X/SPARC.git +cd SPARC/src +make USE_MKL=1 USE_SCALAPACK=0 USE_FFTW=1 +``` + +The compiled binary will be at `SPARC/lib/sparc`, and running it +requires the dependent modules to be loaded at runtime. + + -To utilize the API for drive SPARC calculations, please -following the [SPARC manual](https://github.com/SPARC-X/SPARC) for -compilation and installation of the SPARC DFT code itself. -### Post-installation check +## Post-installation check -We recommend the users to run a simple test after installation and setup: +We recommend the users to run a simple test after installation and +setup: ```bash python -m sparc.quicktest From 0e4ddd1dbc2e4d838e081406e88e5d13b6434c81 Mon Sep 17 00:00:00 2001 From: "T.Tian" Date: Wed, 6 Nov 2024 13:06:58 +0800 Subject: [PATCH 5/8] setup doc --- doc/conf.py | 4 + doc/installation.md | 37 ++--- doc/setup_environment.md | 304 +++++++++++++++++++++++++++++++-------- 3 files changed, 261 insertions(+), 84 deletions(-) diff --git a/doc/conf.py b/doc/conf.py index 6beb53b..f9ba54f 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -33,3 +33,7 @@ html_theme = "sphinx_rtd_theme" html_static_path = ["_static"] + +myst_enable_extensions = [ + "html_admonition", +] diff --git a/doc/installation.md b/doc/installation.md index 8f230e3..785731c 100644 --- a/doc/installation.md +++ b/doc/installation.md @@ -1,9 +1,10 @@ # Installation +## Installting the API SPARC-X-API may be installed via the following approaches: (use-conda)= -## Using [`conda`]() (recommended) +### Using [`conda`]() (recommended) You can use any of [`anaconda`](), [`miniconda`](), or [`micromamba`]() to install a `conda` package engine. The rest of the @@ -23,14 +24,15 @@ On Linux platforms (x86_64, aarch64), you can also install the pre-compiled SPARC DFT binaries alongside the API: ```bash +# Note the package name is sparc-x conda install -c conda-forge sparc-x # Re-activate to have the env variables effective conda activate sparc-env ``` - -## [`pip`]() install from source +(pip-install)= +### [`pip`]() install from source You can installed the SPARC-X-API from the latest commit using `pip` @@ -61,7 +63,9 @@ C/C++, it is also straightforward: ### Use `conda` toolchains In the previously configured `sparc-env` environment, install the -build dependencies and compile. The following process compilers SPARC +build dependencies and compile. + +The following process compilers SPARC with OpenMPI/OpenBLAS/Scalapack toolchains. ```bash @@ -100,26 +104,5 @@ The compiled binary will be at `SPARC/lib/sparc`, and running it requires the dependent modules to be loaded at runtime. - - -## Post-installation check - -We recommend the users to run a simple test after installation and -setup: - -```bash -python -m sparc.quicktest -``` - -A proper setup will display the following sections at the output's conclusion: - -image - -For using the API to parse SPARC input and output files, it's -essential that the "Import" and "JSON API" tests are successful. For -run SPARC calculations, all tests must pass. - -Please refer to the [Setting Up the -Environment](#setting-up-the-environment) or guidance on correctly -configuring the environment variables. If you run into further problems, consult our -[Trouble Shooting](doc/troubleshooting.md). +Now head to the [setup tutorial](setup_environment.md) to finetune +your settings. diff --git a/doc/setup_environment.md b/doc/setup_environment.md index a6c192d..30d15ff 100644 --- a/doc/setup_environment.md +++ b/doc/setup_environment.md @@ -1,75 +1,159 @@ -# Setup Environment for SPARC-X-API +# Configurations for SPARC-X-API -`SPARC-X-API` is designed to automate the discovery of -pseudopotential files, the JSON API, and the SPARC binary. However, -you can exert fine-grained control over their setup: +`SPARC-X-API` requires the following components to be fully functional: +- A JSON schema parsed from SPARC LaTeX documentation +- Pseudopotential files +- SPARC C/C++ binary -### A) Pseudopotential files -Pseudopotential files (in `Abinit` psp8 format) are loaded in the following -order: +## Default configurations -1) Via the `psp_dir` argument passed to the `sparc.SPARC` calculator. -2) Through the environment variables `$SPARC_PSP_PATH` or `$SPARC_PP_PATH` (this is the - method employed by [`conda` installation](#1-via-anaconda-or-miniconda-recommended)). -3) By using `psp8` files bundled with the SPARC-X-API installation (see the -[manual installation](#2-manual-installation-from-source-with-pip)). +`SPARC-X-API` is designed to automate the discovery of these +configurations. The default configurations are: + +- JSON schema: `/sparc_json_api/parameters.json` + +- Pseudopotential files: `/psp/*.psp8` (if installed [via conda](#use-conda)) + +- Command to run SPARC binary: `mpirun sparc` (if `sparc` is found in `$PATH`) + +## Custom configurations + +**TODO** use sparc ini config. + +Please check the following steps for detailed setup: + +### JSON schema -To specify a custom path for your psp8 files, set the `$SPARC_PSP_PATH` or `$SPARC_PP_PATH` variable as follows: +Each version of SPARC-X-API ships with a JSON schema compatible with a +dated-version of SPARC C/C++ code. You can find that version in the README badge like follows: + +![API badge](https://raw.githubusercontent.com/SPARC-X/SPARC-X-API/badges/badges/api_version.svg) + +If that does not match your local SPARC version, you can configure the location of JSON schema using one of the following methods: + +1. Set the `$SPARC_DOC_PATH` variable + +`$SPARC_DOC_PATH` will direct SPARC-X-API to look for a local directory containing LaTeX documentation, for example: ```bash -export SPARC_PSP_PATH="/path/to/your/psp8/directory" +export SPARC_DOC_PATH=/doc/.LaTeX ``` +and parse the JSON schema on-the-fly. -To determine the default location of psp8 files (as per option 3), run the following code: +2. Use your own `parameters.json` + +In some cases an experimental feature may not have been updated in the +official doc. You can create and edit your own `parameters.json` file to +temporarily test a local version of SPARC: + +First parse the LaTeX files into `parameters.json` ```bash -python -c "from sparc.common import psp_dir; print(psp_dir)" +python -m sparc.docparser /doc/.LaTeX \ + --output parameters.json \ + --include-subdirs ``` -### B) JSON schema -`SPARC-X-API` is engineered for compatibility with the SPARC -C-code. It achieves this by loading a JSON schema for -parameter validation and unit conversion. You can review the default -schema used by the API at sparc.sparc_json_api.default_json_api - +Then add / edit missing parameters in the `parameters` section in +`parameters.json`, see examples from the existing file: ```json -"FD_GRID": { - "symbol": "FD_GRID", - "label": "FD_GRID", - "type": "integer array", - "default": null, +"ACE_FLAG": { + "symbol": "ACE_FLAG", + "label": "ACE_FLAG", + "type": "integer", + "default": 1, "unit": "No unit", - "example": "FD_GRID: 26 26 30", - "description": "#", - "allow_bool_input": false, - "category": "system" + "example": "ACE_FLAG: 0", + "description": "Use ACE operator to accelarte the hybrid calculation.", + "remark": "Without ACE operator, the hybrid calculation will be way slower than with it on depending on the system size.", + "allow_bool_input": true, + "default_remark": "1", + "description_raw": "Use ACE operator to accelarte the hybrid calculation.", + "remark_raw": "Without ACE operator, the hybrid calculation will be way slower than with it on depending on the system size.", + "category": "scf" }, ``` -The schema file is generated from SPARC's LaTeX documentation. In -upcoming releases of `SPARC-X-API`, we're aiming to provide users the -flexibility to use their own custom schema files. This would be -particularly useful for those who might be testing a development -branch of SPARC. By default, the JSON schema is packaged under -`sparc/sparc_json_api` directory. If you have another version of SPARC -source code, you can set the environment variable `$SPARC_DOC_PATH` to -the directory containing the LaTeX codes for the documentation, such -as `/doc/.LaTeX`. If you obtain `sparc-x` from -the conda method as mentioned above, By default, the JSON schema is -packaged under `sparc/sparc_json_api` directory. If you have another -version of SPARC source code, you can set the environment variable -`$SPARC_DOC_PATH` is automatically set to -`/share/doc/sparc/.LaTeX`. Setting up the environment -variable `$SPARC_DOC_PATH` helps loading the correct JSON schame that -is compatible with your SPARC binary code. - -### C) SPARC Command Configuration - -The command to execute SPARC calculations is determined based on the following priority: - -1) The command argument provided directly to the `sparc.SPARC` calculator. -2) The environment variable `$ASE_SPARC_COMMAND` -3) If neither of the above is defined, `SPARC-X-API` looks for the SPARC binary under current `$PATH` and combine with the suitable `mpi` command prefix. - -Example: +**TODO** make sure the json parameters are included. +Finally, set up **TODO**. + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +### Pseudopotential files + +Pseudopotential files (in `Abinit` [psp8 format]() are loaded in the +following order: + +1. Via the `psp_dir` argument passed to the `sparc.SPARC` calculator. +2. Through the environment variables `$SPARC_PSP_PATH` or `$SPARC_PP_PATH` (this is the + method employed by [`conda` installation](#1-via-anaconda-or-miniconda-recommended)). +(manual-psp8)= +3. By using `psp8` files bundled with the SPARC-X-API installation (see the +[pip installation](#pip-install)). + +To specify a custom path for your pseudopotential files (in Abinit [psp8 format]()), +use the environment variable `$SPARC_PSP_PATH` or `$SPARC_PP_PATH` variable: +```bash +export SPARC_PSP_PATH=path/to/your/psp8/directory +``` + +**TODO** we should sunset the `SPARC_PP_PATH` + +When installing SPARC [via `conda-forge`](#use-conda), +`$SPARC_PSP_PATH` is already included in the activate script of the +conda environment. + + +To determine the location of default psp8 files (as in [option 3](#manual-psp8)), run the following code: +```bash +python -c "from sparc.common import psp_dir; print(psp_dir)" +``` + + +### SPARC Command Configuration + +The command to execute SPARC calculations is determined based on the +following priority: + +1. The command argument provided directly to the `sparc.SPARC` calculator. +2. The environment variable `$ASE_SPARC_COMMAND` +3. If neither of the above is defined, `SPARC-X-API` looks for the SPARC binary under current `$PATH` and combine with the suitable `mpi` command prefix. + +Example to set `$ASE_SPARC_COMMAND` 1. Using `mpirun` (e.g. on a single test machine) ```bash @@ -81,7 +165,113 @@ export ASE_SPARC_COMMAND="mpirun -n 8 -mca orte_abort_on_non_zero_status 1 /path export ASE_SPARC_COMMAND="srun -n 8 --kill-on-bad-exit /path/to/sparc -name PREFIX" ``` +**TODO** sphinx's way for notes *Notes*: 1. The `-name PREFIX` part can be omitted the `label` property of the `sparc.SPARC` calculator is set (which is the default behavior). Any extra features of the SPARC code (e.g. GPU acceleration) should be specified in the command. 2. We recommend adding kill switches for your MPI commands like the examples above when running `sparc` to avoid unexpected behaviors with exit signals. + + +## Post-installation check + +We recommend the users to run a simple test after installation and +setup to make sure everything works: + +```bash +python -m sparc.quicktest +``` + +A proper setup will display the following in the output's Summary section: +```{raw} html +

+``` + +Check for error messages when some tests didn't pass and +troubleshooting hints, such as the example below with a mis-configured command. + +```{raw} html +
+
--------------------------------------------------------------------------------
+Summary
+--------------------------------------------------------------------------------
+Configuration
+psp_dir: /home/pink/Dev/SPARC/psps
+api_version: 2024.10.14
+api_source: {'path': '/home/pink/Dev/dev_SPARC/doc/.LaTeX', 'type': 'latex'}
+command: mpirun -n 4 /home/pink/Dev/dev_SPARC/lib/sparc
+sparc_version: NaN
+sparc_socket_compatibility: False
+--------------------------------------------------------------------------------
+Tests
+Import:  PASS
+Pseudopotential:  PASS
+JSON API:  PASS
+SPARC Command:  FAIL
+Calculation (File I/O):  FAIL
+Calculation (UNIX socket):  FAIL
+--------------------------------------------------------------------------------
+Some tests failed! Please check the following information.
+
+SPARC Command:
+Error detecting SPARC version
+- The command prefix to run SPARC calculation should look like
+  `<mpi instructions> <sparc binary>`
+- Use $ASE_SPARC_COMMAND to set the command string
+- Check HPC resources and compatibility (e.g. `srun` on a login node)
+
+
+Calculation (File I/O):
+Simple calculation in file I/O mode failed: 
+SPARC failed with command mpirun -n 4 /home/pink/Dev/dev_SPARC/lib/sparc -name SPARCwith error code 1
+- Check if settings for pseudopotential files are correct
+- Check if SPARC binary exists and functional
+- Check if specific HPC requirements are met:
+  (module files, libraries, parallel settings, resources)
+
+
+Calculation (UNIX socket):
+Simple calculation in socket mode (UNIX socket) failed: 
+Cannot find the sparc executable! Please make sure you have the correct setup
+- The same as error handling in file I/O calculation test
+- Check if SPARC binary supports socket
+
+
+--------------------------------------------------------------------------------
+Please check additional information from:
+1. SPARC's documentation: https://github.com/SPARC-X/SPARC/blob/master/doc/Manual.pdf
+2. Python API documentation: https://github.com/alchem0x2A/SPARC-X-API/blob/master/README.md
+
+
+
+``` + + +When using SPARC-X-API to parse SPARC files, it's essential that at +least the "Import" and "JSON API" tests are successful. For running +SPARC calculations, "SPARC Command" and "Calculation (File I/O)" must +succeed. + +If you run into further problems, consult our [troubleshooting +guidlines](troubleshooting.md) or [raise an issue](contribute.md). From 3888622605a1851d89bf139c43b44f0e930d4896 Mon Sep 17 00:00:00 2001 From: "T.Tian" Date: Wed, 6 Nov 2024 16:45:39 +0800 Subject: [PATCH 6/8] fix some internal links --- .github/workflows/unit_test.yml | 4 ++-- README.md | 2 +- doc/advanced_socket.md | 23 ++++++++++--------- doc/api_changes.md | 31 +++++++++++++++++--------- doc/basic_usage.md | 14 ++++++------ doc/contribute.md | 13 ++++++++--- doc/index.md | 10 +-------- doc/installation.md | 20 +++++++++++------ doc/setup_environment.md | 39 ++++++++++++++++++--------------- 9 files changed, 87 insertions(+), 69 deletions(-) diff --git a/.github/workflows/unit_test.yml b/.github/workflows/unit_test.yml index db12a4e..2466f44 100644 --- a/.github/workflows/unit_test.yml +++ b/.github/workflows/unit_test.yml @@ -1,4 +1,4 @@ -name: Unit tests for SPARC-X-API +name: Unit tests on: push: @@ -60,7 +60,7 @@ jobs: PIPVER=`pip show sparc-x-api | grep Version | cut -d ' ' -f2` anybadge --value=$PIPVER --file=badges/package.svg -l sparc-x-api # api version badge - anybadge --value=${API_VERSION} --file=badges/api_version.svg -l "json-api version" + anybadge --value=${API_VERSION} --file=badges/api_version.svg -l "JSON schema version" - name: Manually add git badges run: | # Assuming a badges branch already exists! diff --git a/README.md b/README.md index d3df679..e03fb18 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,7 @@ # SPARC-X-API: A Python API for the SPARC-X DFT Code [![Package](https://raw.githubusercontent.com/SPARC-X/SPARC-X-API/badges/badges/package.svg)](https://raw.githubusercontent.com/SPARC-X/SPARC-X-API/badges/badges/package.svg) [![Coverage](https://raw.githubusercontent.com/SPARC-X/SPARC-X-API/badges/badges/coverage.svg)](https://raw.githubusercontent.com/SPARC-X/SPARC-X-API/badges/badges/coverage.svg) -[![Unit tests](https://github.com/SPARC-X/SPARC-X-API/actions/workflows/installation_test.yml/badge.svg)](https://github.com/SPARC-X/SPARC-X-API/actions/workflows/installation_test.yml) +[![Unit tests for SPARC-X-API](https://github.com/SPARC-X/SPARC-X-API/actions/workflows/unit_test.yml/badge.svg)](https://github.com/SPARC-X/SPARC-X-API/actions/workflows/unit_test.yml) [![JSON-API](https://raw.githubusercontent.com/SPARC-X/SPARC-X-API/badges/badges/api_version.svg)](https://raw.githubusercontent.com/SPARC-X/SPARC-X-API/badges/badges/api_version.svg) diff --git a/doc/advanced_socket.md b/doc/advanced_socket.md index 427daec..d441ee2 100644 --- a/doc/advanced_socket.md +++ b/doc/advanced_socket.md @@ -1,8 +1,7 @@ # Advanced Usage: SPARC-X-API as a Socket Interface -*Disclaimer: The socket communication feature in SPARC and SPARC-X-API are experimental and subject to changes until the release of v2.0 SPARC-X-API.* -### Overview +## Overview Experienced users can harness the power of SPARC and SPARC-X-API's socket communication layer to build efficient and flexible computational workflows. By integrating a socket communication @@ -11,14 +10,14 @@ overhead typically associated with file I/O during calculation restarts. This feature is particularly beneficial for tasks involving repetitive operations like structural optimization and saddle point searches, where traditional file-based communication can become a -bottleneck. The underlying software architecture is shown in [Fig. 3](#fig-3-sparc-electronic-calculations-with-socket-communication-across-hybrid-computing-platforms): +bottleneck. The underlying software architecture is shown in [the following figure](#fig-3-sparc-electronic-calculations-with-socket-communication-across-hybrid-computing-platforms): -#### Fig. 3. SPARC electronic calculations with socket communication across hybrid computing platforms - -![scheme-sparc-socket](doc/img/scheme_socket_hetero.png) + +![scheme-sparc-socket](img/scheme_socket_hetero.png) +**TODO** change doc source **Requirements**: the SPARC binary must be manually compiled from the source code with [socket @@ -26,7 +25,7 @@ support](https://github.com/alchem0x2A/SPARC/tree/socket) and with the `USE_SOCKET=1` flag enabled (see the [installation instructions](https://github.com/alchem0x2A/SPARC/tree/socket). -### Usage +## Usage The socket communication layer in SPARC and SPARC-X-API are designed for: - **Efficiency:** Eliminates the need for intermediate file I/O, directly streaming data between processes. - **Speed:** Enhances the performance of iterative calculations, crucial for large-scale simulations. @@ -39,13 +38,13 @@ the SPARC C-source code, while the python SPARC-X-API uses a backward-compatible protocol based on i-PI. The dual-mode design is aimed for both low-level and high-level interfacing of the DFT codes, providing the following features as shown in [Fig. 4](#fig-4-overview-of-the-sparc-protocol-as-an-extension-to-the-standard-i-pi-protocol): -#### Fig. 4. Overview of the SPARC protocol as an extension to the standard i-PI protocol. -![scheme-sparc-protocol](doc/img/scheme_sparc_protocol.png) +### Fig. 4. Overview of the SPARC protocol as an extension to the standard i-PI protocol. +![scheme-sparc-protocol](img/scheme_sparc_protocol.png) Based on the scenarios, the socket communication layer can be accessed via the following approaches as shown in [Fig. 5](#fig-5-different-ways-of-using-sparcs-socket-mode): -#### Fig. 5. Different ways of using SPARC's socket mode. -![scheme-sparc-modes](doc/img/scheme-SPARC-socket-modes.png) +### Fig. 5. Different ways of using SPARC's socket mode. +![scheme-sparc-modes](img/scheme-SPARC-socket-modes.png) 1. **SPARC binary only** ([Fig. 5](#fig-5-different-ways-of-using-sparcs-socket-mode) **a**) @@ -131,7 +130,7 @@ Based on the scenarios, the socket communication layer can be accessed via the f file systems on the client side. -### (In-progress) Controlling SPARC routines from socket interface +## (In-progress) Controlling SPARC routines from socket interface As shown in [Fig. 4](#fig-4-overview-of-the-sparc-protocol-as-an-extension-to-the-standard-i-pi-protocol), the SPARC socket protocol designs allows bidirectional control of diff --git a/doc/api_changes.md b/doc/api_changes.md index 69a113d..97db3a3 100644 --- a/doc/api_changes.md +++ b/doc/api_changes.md @@ -1,10 +1,16 @@ # Changes in API -## Major changes from `SPARC-X-API` [v0.1](https://github.com/SPARC-X/SPARC-X-API/tree/eac557f214b402122a506f88f38c7a8767283503) +## Major changes from [v1.0](https://github.com/SPARC-X/SPARC-X-API/tree/v1.0.0) -`SPARC-X-API` has been heavily refactored in v1.0. If you're using legacy Python codes +- Support of socket communication layer +- Migration to ASE 3.23 standard +- Enhanced documents + +## Major changes from [v0.1](https://github.com/SPARC-X/SPARC-X-API/tree/eac557f214b402122a506f88f38c7a8767283503) + +SPARC-X-API has been heavily refactored in v1.0. If you're using legacy Python codes that are written under v0.1 API, there are a few major changes that require your attention: -1. Support for single `.ion` file format is deprecated. Instead, `v0.2` API treats the whole SPARC directory as a bundle format. Please use `read_sparc` and `write_sparc` methods for basic file I/O instead. +1. Support for single `.ion` file format is deprecated. Instead, v1.0 API treats the whole SPARC directory as a bundle format. Please use `read_sparc` and `write_sparc` methods for basic file I/O instead. Nevertheless, reading calculation results generated by a v0.1 API code will not be affected. 2. v1.0 API uses a different mapping scheme for the sorting of ASE atoms objects (similar to `Vasp`), add a comment section in `.ion` file similar to follows: @@ -13,16 +19,21 @@ Nevertheless, reading calculation results generated by a v0.1 API code will not # 3 2 1 0 # END ASE-SORT ``` -which maps atoms 3, 2, 1, 0 from the SPARC .ion file order to atoms 0, 1, 2, 3 in ASE order. This is useful for systems that are constructed by ASE's `add_adsorbate` method. - -3. v1.0 API accepts all SPARC internal parameters (i.e. **CAPITALIZED**) in *atomic units* for consistency reason. -However, we also keep a list of "special input params" that are conventionally used in other ASE calculators, that use Å / eV / GPa / fs unit system. +which maps atoms 3, 2, 1, 0 from the SPARC .ion file order to +atoms 0, 1, 2, 3 in ASE order. This is useful for systems that are +constructed by ASE's `add_adsorbate` method. -4. Defining `LATVEC`, `LATVEC_SCALE`, or `CELL` via the calculator parameters is no longer encouraged. Instead, all structure changes should be made to the `Atoms` object. +3. v1.0 API accepts all SPARC internal parameters +(i.e. **CAPITALIZED**) in *atomic units* for consistency reason. +However, we also keep a list of "special input params" that are +conventionally used in other ASE calculators, that use Å / eV / GPa / +fs unit system. -For more discussion please see [Advanced Topic] section. +4. Defining `LATVEC`, `LATVEC_SCALE`, or `CELL` via the calculator + parameters is no longer encouraged. Instead, all structure changes + should be made to the `Atoms` object. -Below are a list of v0.1 method of the `SPARC` calculator and their current status in v0.2 API. +Below are a list of v0.1 method of the `SPARC` calculator and their current status in v1.0 API. `calc` is an instance of `sparc.SPARC`. | old methods | status in v1.0 API | alternatives | diff --git a/doc/basic_usage.md b/doc/basic_usage.md index 12085ea..a16b6f2 100644 --- a/doc/basic_usage.md +++ b/doc/basic_usage.md @@ -1,6 +1,6 @@ # Basic Usage -### 1. Read / write SPARC files +## Read / write SPARC files In contrast to many other DFT codes, where the ASE I/O formats refer to a single file, `SPARC-X-API` operates on the whole calculation @@ -27,9 +27,9 @@ atoms = Bulk("Al") * [4, 4, 4] atoms.write("test.sparc") ``` -For a deeper dive into the bundle I/O format, see [Advanced Topics](doc/advanced_topics.md). +For a deeper dive into the bundle I/O format, see [Advanced Topics](advanced_topics.md). -### 2. JSON Schema for SPARC calculator +### JSON Schema for SPARC calculator A recurring challenge of Python interfaces to DFT codes it the inconsistencies between low-level codes (Fortran/C/C++) and outdated @@ -50,10 +50,10 @@ python -m sparc.docparser /doc/.LaTeX which produces a `parameters.json` file. To learn more about the JSON schema design, please refer to [Advanced -Topics](doc/advanced_topics.md). +Topics](advanced_topics.md). -### 3. Calculator interface (File-IO mode) +### Calculator interface (File-IO mode) `SPARC-X-API` offers a calculator interface based on file I/O that aligns with many other ASE calculators. If you've worked with ASE modules like `Vasp`, @@ -122,7 +122,7 @@ opt = LBFGS(atoms, alpha=90) opt.run(fmax=0.02) ``` -### 4. Command-line tools +### Command-line tools A simple command wrapper `sparc-ase` is provided to add support of SPARC file formats to the `ase` cli tools. Simple @@ -139,7 +139,7 @@ short [MD trajectory](tests/outputs/NH3_sort_lbfgs_opt.sparc). #### Fig 2. A screenshot of the `sparc-ase` program image -### 5. Parameters and units used in `SPARC-X-API` +### Parameters and units used in `SPARC-X-API` In the SPARC DFT code, all input parameters conventionally employ atomic units, such as Hartree and Bohr. Conversely, ASE objects (like `Atoms.positions`, `Atoms.cell`, `Atoms.get_potential_energy()`) utilize eV/Angstrom units. diff --git a/doc/contribute.md b/doc/contribute.md index 20bd98d..de69d47 100644 --- a/doc/contribute.md +++ b/doc/contribute.md @@ -48,9 +48,11 @@ for pre-commit hooks used in this project, and change them if needed. ### Installing SPARC C/C++ binary -If you need to test running DFT using the API, compile or install the `sparc` executables following the [manual](https://github.com/SPARC-X/SPARC/blob/master/README.md). - -**TODO** refer to the installation guide instead. +If you need to test running DFT using the API, compile or install the +`sparc` executables following the +[manual](https://github.com/SPARC-X/SPARC/blob/master/README.md). Check +[some examples](#install-the-sparc-binary-code) for our recommended +approaches. ### Running tests @@ -101,6 +103,11 @@ and then open `doc/_build/index.html` in a browser. Details about hosting the doc on Github pages please refer to the [maintenance guide](maintainers.md). +```{note} +1. Do not add contents directly in [`index.md`](https://github.com/SPARC-X/SPARC-X-API/blob/master/doc/index.md) except the `{toctree}` block for editing crosslinks. +2. [`README.md`](https://github.com/SPARC-X/SPARC-X-API/blob/master/README.md) should be kept as concise as possible. +``` + ### Adding examples All examples are listed in `examples/` directory. Please add examples diff --git a/doc/index.md b/doc/index.md index 4e3ce63..d721d72 100644 --- a/doc/index.md +++ b/doc/index.md @@ -3,21 +3,13 @@ :relative-docs: docs/ :relative-images: ``` - - - - - - - - ```{toctree} :maxdepth: 2 -:caption: Contents: +:caption: Contents introduction.md installation.md setup_environment.md diff --git a/doc/installation.md b/doc/installation.md index 785731c..c379d82 100644 --- a/doc/installation.md +++ b/doc/installation.md @@ -4,13 +4,16 @@ SPARC-X-API may be installed via the following approaches: (use-conda)= -### Using [`conda`]() (recommended) +### Using [`conda`](https://docs.conda.io/en/latest/) (recommended) -You can use any of [`anaconda`](), [`miniconda`](), or -[`micromamba`]() to install a `conda` package engine. The rest of the -steps will be made in a [conda +You can use any of [`anaconda`](https://docs.anaconda.com/), +[`miniconda`](https://docs.anaconda.com/miniconda/), or +[`micromamba`](https://mamba.readthedocs.io/en/latest/user_guide/micromamba.html) +tools to install a `conda` package engine. The rest of the steps will +be made in a [conda environment](https://conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html#creating-an-environment-with-commands) -to get the latest release of SPARC-X-API that comes with the pseudopotentials installed: +to get the latest release of SPARC-X-API that comes with the +pseudopotentials installed: ```bash # Change 'sparc-env' to your desired name if needed @@ -32,7 +35,7 @@ conda activate sparc-env (pip-install)= -### [`pip`]() install from source +### [`pip`](https://pip.pypa.io/en/stable/cli/pip_install/) install from source You can installed the SPARC-X-API from the latest commit using `pip` @@ -91,8 +94,9 @@ requirements about the parallel and numerical library setups. While conda installation works in most cases, it is often true to compile SPARC with existing MPI/MKL/BLAS libraries to ensure optimal performance. The following example shows the compilation with Intel -MKL/MPICH on Georgia Tech's Pheonix cluster: +MKL/MPICH on Georgia Tech's [Pheonix Cluster](https://sites.gatech.edu/ewanparktest/phoenix-cluster/): +**TODO** make sure modules are correct. ```bash module load git intel-one-api fftw git clone https://github.com/SPARC-X/SPARC.git @@ -100,6 +104,8 @@ cd SPARC/src make USE_MKL=1 USE_SCALAPACK=0 USE_FFTW=1 ``` +**TODO** add module in script. + The compiled binary will be at `SPARC/lib/sparc`, and running it requires the dependent modules to be loaded at runtime. diff --git a/doc/setup_environment.md b/doc/setup_environment.md index 30d15ff..de98027 100644 --- a/doc/setup_environment.md +++ b/doc/setup_environment.md @@ -115,15 +115,15 @@ sparc.sparc_json_api.default_json_api --> ### Pseudopotential files -Pseudopotential files (in `Abinit` [psp8 format]() are loaded in the +Pseudopotential files (in `Abinit` [psp8 format](https://docs.abinit.org/developers/psp8_info/) are loaded in the following order: -1. Via the `psp_dir` argument passed to the `sparc.SPARC` calculator. -2. Through the environment variables `$SPARC_PSP_PATH` or `$SPARC_PP_PATH` (this is the - method employed by [`conda` installation](#1-via-anaconda-or-miniconda-recommended)). -(manual-psp8)= -3. By using `psp8` files bundled with the SPARC-X-API installation (see the -[pip installation](#pip-install)). + + + + + + To specify a custom path for your pseudopotential files (in Abinit [psp8 format]()), use the environment variable `$SPARC_PSP_PATH` or `$SPARC_PP_PATH` variable: @@ -138,7 +138,7 @@ When installing SPARC [via `conda-forge`](#use-conda), conda environment. -To determine the location of default psp8 files (as in [option 3](#manual-psp8)), run the following code: +To determine the location of default psp8 files (as in [manual pip installation](#pip-install)), run the following code: ```bash python -c "from sparc.common import psp_dir; print(psp_dir)" ``` @@ -151,7 +151,7 @@ following priority: 1. The command argument provided directly to the `sparc.SPARC` calculator. 2. The environment variable `$ASE_SPARC_COMMAND` -3. If neither of the above is defined, `SPARC-X-API` looks for the SPARC binary under current `$PATH` and combine with the suitable `mpi` command prefix. +3. If neither of the above is defined, `SPARC-X-API` looks for the SPARC binary under current `$PATH` and combine with the suitable MPI command prefix. Example to set `$ASE_SPARC_COMMAND` @@ -160,17 +160,16 @@ Example to set `$ASE_SPARC_COMMAND` export ASE_SPARC_COMMAND="mpirun -n 8 -mca orte_abort_on_non_zero_status 1 /path/to/sparc -name PREFIX" ``` -2. Using `srun` (e.g. in HPC slurm job system) +2. Using `srun` (e.g. [SLURM](https://slurm.schedmd.com/documentation.html) job system HPCs) ```bash export ASE_SPARC_COMMAND="srun -n 8 --kill-on-bad-exit /path/to/sparc -name PREFIX" ``` -**TODO** sphinx's way for notes -*Notes*: -1. The `-name PREFIX` part can be omitted the `label` property of the `sparc.SPARC` calculator is set (which is the default behavior). Any extra features of the SPARC code (e.g. GPU acceleration) should be specified in the command. +```{note} +1. The `-name PREFIX` is optional and will automatically replaced by the `sparc.SPARC` calculator. 2. We recommend adding kill switches for your MPI commands like the examples above when running `sparc` to avoid unexpected behaviors with exit signals. - +``` ## Post-installation check @@ -267,11 +266,15 @@ Please check additional information from: ``` - -When using SPARC-X-API to parse SPARC files, it's essential that at -least the "Import" and "JSON API" tests are successful. For running -SPARC calculations, "SPARC Command" and "Calculation (File I/O)" must +```{note} +1. When using SPARC-X-API to parse SPARC files, it's essential that at +least the "Import" and "JSON API" tests are successful. +2. For running +SPARC calculations, "SPARC Command" and "Calculation (File I/O)" must also succeed. +3. "Calculation (UNIX socket)" ensures the SPARC binary is compatible with socket communication, +see [calculation in socket mode](advanced_socket.md). +``` If you run into further problems, consult our [troubleshooting guidlines](troubleshooting.md) or [raise an issue](contribute.md). From 9676fd6c628963e572f71c90e170fa663d9853c6 Mon Sep 17 00:00:00 2001 From: "T.Tian" Date: Wed, 6 Nov 2024 16:47:28 +0800 Subject: [PATCH 7/8] one linke to examples --- doc/examples.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/examples.md b/doc/examples.md index df635b4..2abf47a 100644 --- a/doc/examples.md +++ b/doc/examples.md @@ -1 +1,3 @@ # Examples + +Examples can be found under the `examples/` directory. From 89098f0f0f51a86f3745e863ca7bd6da2684de96 Mon Sep 17 00:00:00 2001 From: "T.Tian" Date: Thu, 14 Nov 2024 23:17:42 +0800 Subject: [PATCH 8/8] local changes to api doc --- doc/advanced_topics.md | 12 +++++------- doc/index.md | 1 - 2 files changed, 5 insertions(+), 8 deletions(-) diff --git a/doc/advanced_topics.md b/doc/advanced_topics.md index 03893f6..4e72edf 100644 --- a/doc/advanced_topics.md +++ b/doc/advanced_topics.md @@ -1,10 +1,8 @@ # Advanced Topics - -## Advanced Topics The design of `SPARC-X-API` is schematically shown in the following figure image -### Behind the bundle file format +## Behind the bundle file format Instead of parsing individual `.ion` and `.inpt` files, the bundle format (recognized by ASE by `format="sparc"`) will @@ -36,7 +34,7 @@ Each `_read_` method will return the structured raw-data dictionary of t Similarly, `_write_` takes the structured dictionary as input and write the file using only relevant data. -### Behind the JSON API +## Behind the JSON API The JSON API are directly parsed from the `SPARC` documentation [LaTeX files](https://github.com/SPARC-X/SPARC/tree/master/doc/.LaTeX). The JSON API file (`sparc/sparc_json_api/parameters.json`) distributed by `SPARC-X-API` is generated by: @@ -77,7 +75,7 @@ from sparc.api import SparcAPI sis = SparcAPI() ``` -### Retriving parameters from old SPARC calculations +## Retriving parameters from old SPARC calculations `sparc.SPARC` calculator supports the `restart` mode which will reconstruct all parameters, psp files and atomic information from an existing SPARC calculation and @@ -96,7 +94,7 @@ old_atoms.get_potential_energy() -### Rules for input parameters in `sparc.SPARC` calculator +## Rules for input parameters in `sparc.SPARC` calculator When constructing the `sparc.SPARC` calculator using the syntax ```python @@ -114,7 +112,7 @@ We accept parameters in both upper and lower cases, in other words, `FD_GRID=[10 Additionally, boolean inputs (i.e. `PRINT_FORCES`) can be written in both integer or boolean values. -### Multiple occurance of output files +## Multiple occurance of output files In a typical SPARC calculation, there may be multiple result files in the SPARC bundle, with different suffixes (e.g. `.out`, `.out_01`, `.out_02` etc.). These files can be a result of restarted geometry optimization / AIMD or written by an ASE optimizer. diff --git a/doc/index.md b/doc/index.md index d721d72..4d45b50 100644 --- a/doc/index.md +++ b/doc/index.md @@ -10,7 +10,6 @@ ```{toctree} :maxdepth: 2 :caption: Contents -introduction.md installation.md setup_environment.md basic_usage.md