Merge branch 'main' of https://github.com/CederGroupHub/smol

.github/workflows/build.yml

@@ -33,9 +33,9 @@ jobs:
           fetch-depth: 0
 
       - name: Build wheels
-        uses: pypa/cibuildwheel@v2.16.2
+        uses: pypa/cibuildwheel@v2.17.0
 
-      - uses: actions/upload-artifact@v3
+      - uses: actions/upload-artifact@v4
         with:
           path: wheelhouse/*.whl
 
@@ -92,9 +92,9 @@ jobs:
           echo "LDFLAGS="$LDFLAGS -Wl,-S -Wl,-rpath,$PREFIX/lib -L$PREFIX/lib -lomp"" >> "$GITHUB_ENV"
 
       - name: Build wheels
-        uses: pypa/cibuildwheel@v2.16.2
+        uses: pypa/cibuildwheel@v2.17.0
 
-      - uses: actions/upload-artifact@v3
+      - uses: actions/upload-artifact@v4
         with:
           path: wheelhouse/*.whl
 
@@ -110,6 +110,6 @@ jobs:
       - name: Build sdist
         run: pipx run build --sdist
 
-      - uses: actions/upload-artifact@v3
+      - uses: actions/upload-artifact@v4
         with:
           path: dist/*.tar.gz

.github/workflows/docs.yml

@@ -12,7 +12,7 @@ jobs:
     - name: Install pandoc
       run: sudo apt-get install pandoc
 
-    - uses: actions/setup-python@v4
+    - uses: actions/setup-python@v5
       with:
         python-version: 3.11
 

.github/workflows/lint.yml

@@ -20,7 +20,7 @@ jobs:
     steps:
       - uses: actions/checkout@v4
       - name: Set up Python
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version: 3.11
       - name: Install dependencies

.github/workflows/release.yml

@@ -42,7 +42,7 @@ jobs:
     if: github.event.inputs.release-pypi == 'true'
 
     steps:
-      - uses: actions/download-artifact@v3
+      - uses: actions/download-artifact@v4
         with:
           name: artifact
           path: dist

.github/workflows/test.yml

@@ -26,7 +26,7 @@ jobs:
     steps:
       - uses: actions/checkout@v4
       - name: Set up Python ${{ matrix.python_version }}
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version:  ${{ matrix.python_version }}
 
@@ -36,7 +36,7 @@ jobs:
           sudo apt-get update && sudo apt install -y ./SCIPOptSuite-${{ env.scip-version }}-Linux-ubuntu.deb
 
       - name: Cache pip
-        uses: actions/cache@v3
+        uses: actions/cache@v4
         with:
           path: ~/.cache/pip
           key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }}

.github/workflows/update-precommit.yaml

@@ -12,7 +12,7 @@ jobs:
       - uses: actions/checkout@v4
 
       - name: Set up Python
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version: 3.11
 
@@ -23,7 +23,7 @@ jobs:
         run: pre-commit autoupdate
 
       - name: Create Pull Request
-        uses: peter-evans/create-pull-request@v5.0.2
+        uses: peter-evans/create-pull-request@v6.0.2
         with:
           token: ${{ secrets.GITHUB_TOKEN }}
           branch: update/pre-commit-autoupdate

.pre-commit-config.yaml

@@ -18,7 +18,7 @@ repos:
     args: ['--maxkb=600']
 
 - repo: https://github.com/psf/black
-  rev: 23.9.1
+  rev: 24.3.0
   hooks:
   - id: black
 
@@ -30,21 +30,21 @@ repos:
     exclude: README.md
 
 - repo: https://github.com/pycqa/isort
-  rev: 5.12.0
+  rev: 5.13.2
   hooks:
   - id: isort
     name: isort (python)
     args:
     - --profile=black
 
 - repo: https://github.com/asottile/pyupgrade
-  rev: v3.15.0
+  rev: v3.15.2
   hooks:
     - id: pyupgrade
       args: [--py38-plus]
 
 - repo: https://github.com/PyCQA/autoflake
-  rev: v2.2.1
+  rev: v2.3.1
   hooks:
     - id: autoflake
       args:

binder/requirements.txt

@@ -2,6 +2,6 @@ nbgitpuller
 numpy>=1.20.1
 monty==2023.9.25
 pymatgen==2023.8.10
-scikit-learn==1.3.1
-h5py==3.10.0
+scikit-learn==1.3.2
+h5py==3.11.0
 crystal_toolkit