Add pyright pre-commit hook and fix possibly unbound variables (#93)

* add pyright pre-commit hook

* mv scripts/model_figs/(make_metrics_tables->metrics_tables).py

mv scripts/model_figs/(make_hull_dist_box_plot->hull_dist_box_plot).py

* fix most pyright PossiblyUnboundVariable

* remove __init__.py convenience re-exports of enums

* LabelEnum add new to_dict methods val_desc_dict + label_desc_dict

renamed key_val_dict, val_label_dict

.github/workflows/test-scripts.yml

@@ -14,7 +14,7 @@ jobs:
       fail-fast: false
       matrix:
         script:
-          - scripts/model_figs/make_metrics_tables.py
+          - scripts/model_figs/metrics_tables.py
           - scripts/model_figs/rolling_mae_vs_hull_dist_models.py
     steps:
       - name: Check out repository

.pre-commit-config.yaml

@@ -56,7 +56,7 @@ repos:
         exclude: ^(site/src/figs/.+\.svelte|data/wbm/20.+\..+|site/src/(routes|figs).+\.(yaml|json)|changelog.md)$
 
   - repo: https://github.com/pre-commit/mirrors-eslint
-    rev: v9.0.0-beta.0
+    rev: v9.0.0-beta.1
     hooks:
       - id: eslint
         types: [file]
@@ -78,3 +78,9 @@ repos:
         files: ^models/(.+)/\1.*\.yml$
         args: [--schemafile, tests/model-schema.yml]
       - id: check-github-actions
+
+  - repo: https://github.com/RobertCraigie/pyright-python
+    rev: v1.1.351
+    hooks:
+      - id: pyright
+        args: [--level, error]

data/mp/build_phase_diagram.py

@@ -17,9 +17,10 @@
 from pymatgen.ext.matproj import MPRester
 from tqdm import tqdm
 
-from matbench_discovery import MP_DIR, ROOT, Key, today
+from matbench_discovery import MP_DIR, ROOT, today
 from matbench_discovery.data import DATA_FILES
 from matbench_discovery.energy import get_e_form_per_atom, get_elemental_ref_entries
+from matbench_discovery.enums import Key
 
 module_dir = os.path.dirname(__file__)
 

data/mp/eda_mp_trj.py

@@ -21,8 +21,9 @@
 from pymatviz.utils import si_fmt
 from tqdm import tqdm
 
-from matbench_discovery import MP_DIR, PDF_FIGS, ROOT, SITE_FIGS, Key
+from matbench_discovery import MP_DIR, PDF_FIGS, ROOT, SITE_FIGS
 from matbench_discovery.data import DATA_FILES, df_wbm
+from matbench_discovery.enums import Key
 
 __author__ = "Janosh Riebesell"
 __date__ = "2023-11-22"
@@ -108,10 +109,11 @@ def tile_count_anno(hist_vals: list[Any]) -> dict[str, Any]:
 
 # %% plot per-element magmom histograms
 ptable_magmom_hist_path = f"{MP_DIR}/mp-trj-2022-09-elem-magmoms.json.bz2"
+srs_mp_trj_elem_magmoms = locals().get("srs_mp_trj_elem_magmoms")
 
 if os.path.isfile(ptable_magmom_hist_path):
     srs_mp_trj_elem_magmoms = pd.read_json(ptable_magmom_hist_path, typ="series")
-elif "srs_mp_trj_elem_magmoms" not in locals():
+if srs_mp_trj_elem_magmoms is None:
     # project magmoms onto symbols in dict
     df_mp_trj_elem_magmom = pd.DataFrame(
         [
@@ -151,10 +153,11 @@ def tile_count_anno(hist_vals: list[Any]) -> dict[str, Any]:
 
 # %% plot per-element force histograms
 ptable_force_hist_path = f"{MP_DIR}/mp-trj-2022-09-elem-forces.json.bz2"
+srs_mp_trj_elem_forces = locals().get("srs_mp_trj_elem_forces")
 
 if os.path.isfile(ptable_force_hist_path):
     srs_mp_trj_elem_forces = pd.read_json(ptable_force_hist_path, typ="series")
-elif "srs_mp_trj_elem_forces" not in locals():
+if srs_mp_trj_elem_forces is None:
     df_mp_trj_elem_forces = pd.DataFrame(
         [
             dict(zip(elems, np.abs(forces).mean(axis=1)))
@@ -193,10 +196,11 @@ def tile_count_anno(hist_vals: list[Any]) -> dict[str, Any]:
 
 # %% plot histogram of number of sites per element
 ptable_n_sites_hist_path = f"{MP_DIR}/mp-trj-2022-09-elem-n-sites.json.bz2"
+srs_mp_trj_elem_n_sites = locals().get("srs_mp_trj_elem_n_sites")
 
 if os.path.isfile(ptable_n_sites_hist_path):
     srs_mp_trj_elem_n_sites = pd.read_json(ptable_n_sites_hist_path, typ="series")
-elif "mp_trj_elem_n_sites" not in locals():
+elif srs_mp_trj_elem_n_sites is None:
     # construct a series of lists of site numbers per element (i.e. how often each
     # element appears in a structure with n sites)
     # create all df cols as int dtype
@@ -320,8 +324,9 @@ def tile_count_anno(hist_vals: list[Any]) -> dict[str, Any]:
 pdf_kwds = dict(width=500, height=300)
 
 x_col, y_col = "E<sub>form</sub> (eV/atom)", count_col
+df_e_form = locals().get("df_e_form")
 
-if "df_e_form" not in locals():  # only compute once for speed
+if df_e_form is None:  # only compute once for speed
     e_form_hist = np.histogram(df_mp_trj[Key.e_form], bins=300)
     df_e_form = pd.DataFrame(e_form_hist, index=[y_col, x_col]).T.round(3)
 
@@ -340,8 +345,9 @@ def tile_count_anno(hist_vals: list[Any]) -> dict[str, Any]:
 # %% plot forces distribution
 # use numpy to pre-compute histogram
 x_col, y_col = "|Forces| (eV/Å)", count_col
+df_forces = locals().get("df_forces")
 
-if "df_forces" not in locals():  # only compute once for speed
+if df_forces is None:  # only compute once for speed
     forces_hist = np.histogram(
         df_mp_trj[Key.forces].explode().explode().abs(), bins=300
     )
@@ -361,8 +367,9 @@ def tile_count_anno(hist_vals: list[Any]) -> dict[str, Any]:
 
 # %% plot hydrostatic stress distribution
 x_col, y_col = "1/3 Tr(σ) (eV/ų)", count_col  # noqa: RUF001
+df_stresses = locals().get("df_stresses")
 
-if "df_stresses" not in locals():  # only compute once for speed
+if df_stresses is None:  # only compute once for speed
     stresses_hist = np.histogram(df_mp_trj[Key.stress_trace], bins=300)
     df_stresses = pd.DataFrame(stresses_hist, index=[y_col, x_col]).T.round(3)
 
@@ -381,8 +388,9 @@ def tile_count_anno(hist_vals: list[Any]) -> dict[str, Any]:
 
 # %% plot magmoms distribution
 x_col, y_col = "Magmoms (μ<sub>B</sub>)", count_col
+df_magmoms = locals().get("df_magmoms")
 
-if "df_magmoms" not in locals():  # only compute once for speed
+if df_magmoms is None:  # only compute once for speed
     magmoms_hist = np.histogram(df_mp_trj[Key.magmoms].dropna().explode(), bins=300)
     df_magmoms = pd.DataFrame(magmoms_hist, index=[y_col, x_col]).T.round(3)
 

data/mp/get_mp_energies.py

@@ -8,8 +8,9 @@
 from pymatviz.utils import annotate_metrics
 from tqdm import tqdm
 
-from matbench_discovery import STABILITY_THRESHOLD, Key, today
+from matbench_discovery import STABILITY_THRESHOLD, today
 from matbench_discovery.data import DATA_FILES
+from matbench_discovery.enums import Key
 
 """
 Download all MP formation and above hull energies on 2023-01-10.

data/mp/get_mp_traj.py

@@ -17,7 +17,8 @@
 from pymongo.database import Database
 from tqdm import tqdm, trange
 
-from matbench_discovery import ROOT, Key, today
+from matbench_discovery import ROOT, today
+from matbench_discovery.enums import Key
 
 __author__ = "Janosh Riebesell"
 __date__ = "2023-03-15"

data/wbm/compare_cse_vs_ce_mp_2020_corrections.py

@@ -10,9 +10,10 @@
 from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry
 from tqdm import tqdm
 
-from matbench_discovery import ROOT, Key, today
+from matbench_discovery import ROOT, today
 from matbench_discovery.data import DATA_FILES, df_wbm
 from matbench_discovery.energy import get_e_form_per_atom
+from matbench_discovery.enums import Key
 from matbench_discovery.plots import plt
 
 """

data/wbm/compile_wbm_test_set.py

@@ -19,17 +19,19 @@
 from pymatviz.io import save_fig
 from tqdm import tqdm
 
-from matbench_discovery import PDF_FIGS, SITE_FIGS, WBM_DIR, Key, today
+from matbench_discovery import PDF_FIGS, SITE_FIGS, WBM_DIR, today
 from matbench_discovery.data import DATA_FILES
 from matbench_discovery.energy import get_e_form_per_atom
+from matbench_discovery.enums import Key
 
 try:
     import gdown
-except ImportError:
-    print(
+except ImportError as exc:
+    exc.add_note(
         "gdown not installed. Needed for downloading WBM initial + relaxed structures "
         "from Google Drive."
     )
+    raise
 
 """
 Dataset generated with DFT and published in Jan 2021 as
@@ -90,8 +92,8 @@
     18198704957443186264,
 )
 
-if "dfs_wbm_structs" not in locals():
-    dfs_wbm_structs = {}
+dfs_wbm_structs = locals().get("dfs_wbm_structs", {})
+
 for json_path in json_paths:
     step = int(json_path.split(".json.bz2")[0][-1])
     assert step in range(1, 6)
@@ -179,8 +181,8 @@ def increment_wbm_material_id(wbm_id: str) -> str:
         print(f"{file_path} already exists, skipping")
         continue
 
+    url = f"{mat_cloud_url}&filename={filename}"
     try:
-        url = f"{mat_cloud_url}&filename={filename}"
         urllib.request.urlretrieve(url, file_path)
     except urllib.error.HTTPError as exc:
         print(f"failed to download {url=}: {exc}")

matbench_discovery/__init__.py

@@ -13,15 +13,7 @@
 import plotly.io as pio
 import pymatviz  # noqa: F401
 
-from matbench_discovery.enums import (  # noqa: F401
-    Key,
-    Model,
-    ModelType,
-    Open,
-    Quantity,
-    Targets,
-    Task,
-)
+from matbench_discovery.enums import Model, Quantity
 
 PKG_NAME = "matbench-discovery"
 direct_url = Distribution.from_name(PKG_NAME).read_text("direct_url.json") or "{}"
@@ -69,17 +61,17 @@
     FIGSHARE_URLS = json.load(file)
 
 # --- start global plot settings
-px.defaults.labels = Quantity.val_dict() | Model.val_dict()
+px.defaults.labels = Quantity.key_val_dict() | Model.key_val_dict()
 
 global_layout = dict(
     paper_bgcolor="rgba(0,0,0,0)",
     font_size=13,
     # increase legend marker size and make background transparent
     legend=dict(itemsizing="constant", bgcolor="rgba(0, 0, 0, 0)"),
 )
-pio.templates["global"] = dict(layout=global_layout)
-pio.templates.default = "pymatviz_dark+global"
-px.defaults.template = "pymatviz_dark+global"
+pio.templates["mbd_global"] = dict(layout=global_layout)
+pio.templates.default = "pymatviz_dark+mbd_global"
+px.defaults.template = "pymatviz_dark+mbd_global"
 
 # https://github.com/plotly/Kaleido/issues/122#issuecomment-994906924
 # when seeing MathJax "loading" message in exported PDFs,

matbench_discovery/data.py

@@ -14,7 +14,8 @@
 from monty.json import MontyDecoder
 from tqdm import tqdm
 
-from matbench_discovery import FIGSHARE_DIR, Key
+from matbench_discovery import FIGSHARE_DIR
+from matbench_discovery.enums import Key
 
 if TYPE_CHECKING:
     from pathlib import Path

matbench_discovery/enums.py

@@ -29,14 +29,24 @@ def description(self) -> str:
         return self.__dict__["desc"]
 
     @classmethod
-    def val_dict(cls) -> dict[str, str]:
-        """Return the Enum as dictionary."""
+    def key_val_dict(cls) -> dict[str, str]:
+        """Map of keys to values."""
         return {key: str(val) for key, val in cls.__members__.items()}
 
     @classmethod
-    def label_dict(cls) -> dict[str, str]:
-        """Return the Enum as dictionary."""
-        return {str(val): val.label for key, val in cls.__members__.items()}
+    def val_label_dict(cls) -> dict[str, str | None]:
+        """Map of values to labels."""
+        return {str(val): val.label for val in cls.__members__.values()}
+
+    @classmethod
+    def val_desc_dict(cls) -> dict[str, str | None]:
+        """Map of values to descriptions."""
+        return {str(val): val.description for val in cls.__members__.values()}
+
+    @classmethod
+    def label_desc_dict(cls) -> dict[str | None, str | None]:
+        """Map of labels to descriptions."""
+        return {str(val.label): val.description for val in cls.__members__.values()}
 
 
 @unique

matbench_discovery/plots.py

@@ -103,8 +103,10 @@ def hist_classified_stable_vs_hull_dist(
     fixed in Inkscape or similar by merging regions by color.
     """
     x_col = dict(true=each_true_col, pred=each_pred_col)[which_energy]
+    clf_col, value_name = "classified", "count"
 
     df_plot = pd.DataFrame()
+
     for facet, df_group in (
         df.groupby(kwargs["facet_col"]) if "facet_col" in kwargs else [(None, df)]
     ):
@@ -113,16 +115,16 @@ def hist_classified_stable_vs_hull_dist(
         )
 
         # switch between hist of DFT-computed and model-predicted convex hull distance
-        e_above_hull = df_group[x_col]
-        each_true_pos = e_above_hull[true_pos]
-        each_true_neg = e_above_hull[true_neg]
-        each_false_neg = e_above_hull[false_neg]
-        each_false_pos = e_above_hull[false_pos]
+        srs_each = df_group[x_col]
+        each_true_pos = srs_each[true_pos]
+        each_true_neg = srs_each[true_neg]
+        each_false_neg = srs_each[false_neg]
+        each_false_pos = srs_each[false_pos]
         # n_true_pos, n_false_pos, n_true_neg, n_false_neg = map(
         #     sum, (true_pos, false_pos, true_neg, false_neg)
         # )
 
-        df_group[(clf_col := "classified")] = np.array(clf_labels)[
+        df_group[clf_col] = np.array(clf_labels)[
             true_pos * 0 + false_neg * 1 + false_pos * 2 + true_neg * 3
         ]
 
@@ -144,7 +146,6 @@ def hist_classified_stable_vs_hull_dist(
             index=clf_labels,
         ).T
         df_hist[x_col] = bin_edges[:-1]
-        value_name = "count"
         df_melt = df_hist.melt(
             id_vars=x_col,
             value_vars=clf_labels,
@@ -714,6 +715,7 @@ def cumulative_metrics(
             )
             df = dfs[metric]
             ax.set(ylim=(0, 1), xlim=(0, None), ylabel=metric)
+            bbox = dict(facecolor="white", alpha=0.5, edgecolor="none")
             for model in df_preds:
                 # TODO is this really necessary?
                 if len(df[model].dropna()) == 0:
@@ -722,7 +724,6 @@ def cumulative_metrics(
                 y_end = df[model].dropna().iloc[-1]
                 # add some visual guidelines to the plot
                 intersect_kwargs = dict(linestyle=":", alpha=0.4, linewidth=2)
-                bbox = dict(facecolor="white", alpha=0.5, edgecolor="none")
                 # place model name at the end of every line
                 ax.text(x_end, y_end, model, va="bottom", rotation=30, bbox=bbox)
                 if "x" in project_end_point:

matbench_discovery/preds.py

@@ -5,8 +5,9 @@
 import pandas as pd
 from tqdm import tqdm
 
-from matbench_discovery import ROOT, STABILITY_THRESHOLD, Key, Model
+from matbench_discovery import ROOT, STABILITY_THRESHOLD, Model
 from matbench_discovery.data import Files, df_wbm, glob_to_df
+from matbench_discovery.enums import Key
 from matbench_discovery.metrics import stable_metrics
 from matbench_discovery.plots import plotly_colors, plotly_line_styles, plotly_markers
 
@@ -65,7 +66,7 @@ class PredFiles(Files):
 
 
 # key_map maps model keys to pretty labels
-PRED_FILES = PredFiles(root=f"{ROOT}/models", key_map=Model.val_dict())
+PRED_FILES = PredFiles(root=f"{ROOT}/models", key_map=Model.key_val_dict())
 
 
 def load_df_wbm_with_preds(
@@ -101,15 +102,14 @@ def load_df_wbm_with_preds(
         )
 
     dfs: dict[str, pd.DataFrame] = {}
-
     try:
         for model_name in (bar := tqdm(models, disable=not pbar, desc="Loading preds")):
             bar.set_postfix_str(model_name)
             df = glob_to_df(PRED_FILES[model_name], pbar=False, **kwargs)
             df = df.set_index(id_col)
             dfs[model_name] = df
     except Exception as exc:
-        raise RuntimeError(f"Failed to load {model_name=}") from exc
+        raise RuntimeError(f"Failed to load {locals().get('model_name')=}") from exc
 
     from matbench_discovery.data import df_wbm
 

models/alignn/test_alignn.py

@@ -17,8 +17,9 @@
 from sklearn.metrics import r2_score
 from tqdm import tqdm
 
-from matbench_discovery import Key, Task, today
+from matbench_discovery import today
 from matbench_discovery.data import DATA_FILES, df_wbm
+from matbench_discovery.enums import Key, Task
 from matbench_discovery.plots import wandb_scatter
 from matbench_discovery.slurm import slurm_submit