First "working" version. tests pass locally.

Author: shyuep

.github/workflows/test.yml

@@ -61,10 +61,6 @@ jobs:
             resolution: highest
             extras: prototypes,optional
 
-        # pytest-split automatically distributes work load so parallel jobs finish in similar time
-        # update durations file with `pytest --store-durations --durations-path tests/files/.pytest-split-durations`
-        split: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
-
     runs-on: ${{ matrix.config.os }}
     env:
       OPT_BIN_DIR: ${{ github.workspace }}/opt/bin # for optional Ubuntu dependencies
@@ -111,13 +107,11 @@ jobs:
         if: (matrix.config.os == 'ubuntu-latest' || matrix.config.os == 'macos-latest') && steps.optbin-cache.outputs.cache-hit != 'true'
         run: bash .github/workflows/_install_opt_unit_deps.sh "$OPT_BIN_DIR"
 
-      - name: pytest split ${{ matrix.split }}
+      - name: pytest
         env:
           MPLBACKEND: Agg # non-interactive backend for matplotlib
           PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
           PMG_TEST_FILES_DIR: "${{ github.workspace }}/pymatgen-test-files"
           PYTHONWARNDEFAULTENCODING: "true" # PEP 597: Enable optional EncodingWarning
         run: |
-          pytest tests \
-            -n auto --splits 10 --group ${{ matrix.split }} \
-            --durations-path tests/files/.pytest-split-durations \
+          pytest tests -n auto

.pre-commit-config.yaml

@@ -0,0 +1,72 @@
+exclude: ^(docs|tests/files|tasks.py)
+
+ci:
+  autoupdate_schedule: monthly
+  skip: [mypy, pyright]
+  autofix_commit_msg: pre-commit auto-fixes
+  autoupdate_commit_msg: pre-commit autoupdate
+
+repos:
+  - repo: https://github.com/astral-sh/ruff-pre-commit
+    rev: v0.14.14
+    hooks:
+      - id: ruff
+        args: [--fix, --unsafe-fixes]
+      - id: ruff-format
+
+  - repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v6.0.0
+    hooks:
+      - id: check-yaml
+      - id: end-of-file-fixer
+      - id: trailing-whitespace
+
+  - repo: https://github.com/pre-commit/mirrors-mypy
+    rev: v1.19.1
+    hooks:
+      - id: mypy
+        entry: mypy -p pymatgen
+        pass_filenames: false
+
+  - repo: https://github.com/codespell-project/codespell
+    rev: v2.4.1
+    hooks:
+      - id: codespell
+        stages: [pre-commit, commit-msg]
+        exclude_types: [html]
+        additional_dependencies: [tomli] # needed to read pyproject.toml below py3.11
+        exclude: src/pymatgen/analysis/aflow_prototypes.json
+
+  - repo: https://github.com/MarcoGorelli/cython-lint
+    rev: v0.19.0
+    hooks:
+      - id: cython-lint
+        args: [--no-pycodestyle]
+      - id: double-quote-cython-strings
+
+  - repo: https://github.com/adamchainz/blacken-docs
+    rev: 1.20.0
+    hooks:
+      - id: blacken-docs
+
+  - repo: https://github.com/igorshubovych/markdownlint-cli
+    rev: v0.47.0
+    hooks:
+      - id: markdownlint
+        # MD013: line too long
+        # MD024: Multiple headings with the same content
+        # MD033: no inline HTML
+        # MD041: first line in a file should be a top-level heading
+        # MD025: single title
+        args: [--disable, MD013, MD024, MD025, MD033, MD041, "--"]
+
+  - repo: https://github.com/kynan/nbstripout
+    rev: 0.9.0
+    hooks:
+      - id: nbstripout
+        args: [--drop-empty-cells, --keep-output]
+
+  - repo: https://github.com/RobertCraigie/pyright-python
+    rev: v1.1.408
+    hooks:
+      - id: pyright

pymatgen-test-files

@@ -74,6 +74,7 @@ dependencies = [
     "uncertainties>=3.1",
     "plotly>=6.0",
     "joblib>=1.3.2",
+    "bibtexparser"
 ]
 version = "2025.10.7"