Modernize the repo

.github/workflows/linting.yml

@@ -8,35 +8,23 @@ jobs:
     strategy:
       max-parallel: 4
       matrix:
-        python-version: [3.8]
+        python-version: [3.9]
 
     steps:
-    - uses: actions/checkout@v2
-      with:
-        fetch-depth: 0
-    - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v2
-      with:
-        python-version: ${{ matrix.python-version }}
-    - name: Install dependencies
-      run: |
-        python -m pip install --upgrade pip
-        pip install -r requirements-ci.txt --quiet
-    - name: mypy
-      run: |
-        mypy --namespace-packages --explicit-package-bases pymatgen
-    - name: black
-      run: |
-        black --version
-        black --check --diff --color pymatgen
-    - name: flake8
-      run: |
-        flake8 --count --show-source --statistics pymatgen
-        # exit-zero treats all errors as warnings.
-        flake8 --count --exit-zero --max-complexity=20 --statistics pymatgen
-    - name: pydocstyle
-      run: |
-        pydocstyle --count pymatgen
-    - name: pylint
-      run: |
-        pylint pymatgen
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v3
+        with:
+          python-version: ${{ matrix.python-version }}
+      - name: Install dependencies
+        run: |
+          pip install mypy ruff
+      - name: mypy
+        run: |
+          mypy --namespace-packages --explicit-package-bases pymatgen
+      - name: black
+        run: |
+          ruff .
+          ruff format .

.github/workflows/testing.yml

@@ -4,7 +4,6 @@ on: [push, pull_request]
 
 jobs:
   build:
-
     strategy:
       max-parallel: 20
       matrix:
@@ -18,16 +17,15 @@ jobs:
       MPLBACKEND: "Agg"
 
     steps:
-    - uses: actions/checkout@v2
-    - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v2
-      with:
-        python-version: ${{ matrix.python-version }}
-    - name: Install dependencies
-      run: |
-        python -m pip install --upgrade pip
-        pip install --quiet -r requirements.txt -r requirements-ci.txt
-        pip install -e .
-    - name: pytest
-      run: |
-        pytest --cov=pymatgen.analysis.diffusion --durations=30 pymatgen
+      - uses: actions/checkout@v2
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v2
+        with:
+          python-version: ${{ matrix.python-version }}
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install -e '.[dev]'
+      - name: pytest
+        run: |
+          pytest --cov=pymatgen.analysis.diffusion --durations=30 pymatgen

.pre-commit-config.yaml

@@ -1,48 +1,22 @@
-exclude: ^(docs|.*test_files|cmd_line|dev_scripts)
-
-default_language_version:
-  python: python3.8
-
 ci:
-  autoupdate_schedule: monthly
-  skip: [flake8, autoflake, mypy]
+  autoupdate_schedule: quarterly
 
 repos:
-  - repo: https://github.com/psf/black
-    rev: 23.7.0
+  - repo: https://github.com/astral-sh/ruff-pre-commit
+    rev: v0.1.4
     hooks:
-      - id: black
+      - id: ruff
+        args: [--fix]
+      - id: ruff-format
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.4.0
+    rev: v4.5.0
     hooks:
       - id: check-yaml
       - id: end-of-file-fixer
       - id: trailing-whitespace
 
-  - repo: https://github.com/PyCQA/flake8
-    rev: 6.1.0
-    hooks:
-      - id: flake8
-
-  - repo: https://github.com/asottile/pyupgrade
-    rev: v3.10.1
-    hooks:
-      - id: pyupgrade
-        args: [--py38-plus]
-
-  - repo: https://github.com/PyCQA/autoflake
-    rev: v2.2.1
-    hooks:
-      - id: autoflake
-        args:
-          - --in-place
-          - --remove-unused-variables
-          - --remove-all-unused-imports
-          - --expand-star-imports
-          - --ignore-init-module-imports
-
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v1.5.1
+    rev: v1.6.1
     hooks:
       - id: mypy