Merge branch 'master' into fix-multi-branch-band-struct

.github/workflows/issue-metrics.yml

@@ -26,7 +26,7 @@ jobs:
           # Calculate the last day of the previous month
           last_day=$(date -d "$first_day +1 month -1 day" +%Y-%m-%d)
 
-          #Set an environment variable with the date range
+          # Set an environment variable with the date range
           echo "$first_day..$last_day"
           echo "last_month=$first_day..$last_day" >> "$GITHUB_ENV"
 

.github/workflows/release.yml

@@ -1,4 +1,5 @@
-name: Release # makes PyPI releases
+# Make PyPI releases
+name: Release
 
 on:
   release:
@@ -26,12 +27,12 @@ jobs:
       - name: Check out repo
         uses: actions/checkout@v4
 
-      - uses: actions/setup-python@v5
-        name: Install Python
+      - name: Install Python
+        uses: actions/setup-python@v5
         with:
           python-version: "3.12"
 
-      - name: Build sdist
+      - name: Build source distribution
         run: |
           pip install build
           python -m build --sdist
@@ -66,7 +67,7 @@ jobs:
     needs: [build_wheels, build_sdist]
     runs-on: ubuntu-latest
     permissions:
-      # For pypi trusted publishing
+      # For PyPI trusted publishing
       id-token: write
     steps:
       - name: Set up Python
@@ -81,9 +82,12 @@ jobs:
           merge-multiple: true
           path: dist
 
-      - name: Publish to PyPi or TestPyPI
+      - name: Publish to PyPI or TestPyPI
         uses: pypa/gh-action-pypi-publish@release/v1
         with:
           skip-existing: true
           verbose: true
-          repository-url: ${{ github.event_name == 'workflow_dispatch' && github.event.inputs.task == 'test-release' && 'https://test.pypi.org/legacy/' || '' }}
+          repository-url: >
+            ${{ github.event_name == 'workflow_dispatch' &&
+            github.event.inputs.task == 'test-release' &&
+            'https://test.pypi.org/legacy/' || '' }}

.github/workflows/test.yml

@@ -71,7 +71,8 @@ jobs:
       - name: Install ubuntu-only conda dependencies
         if: matrix.config.os == 'ubuntu-latest'
         run: |
-          micromamba install -n pmg -c conda-forge bader enumlib openff-toolkit packmol pygraphviz tblite --yes
+          micromamba install -n pmg -c conda-forge bader enumlib \
+            openff-toolkit packmol pygraphviz tblite --yes
 
       - name: Install pymatgen and dependencies via uv
         run: |
@@ -84,7 +85,12 @@ jobs:
           # see: https://discuss.dgl.ai/t/filenotfounderror-cannot-find-dgl-c-graphbolt-library/4302
           pip install torch==2.2.1
 
-          uv pip install --editable '.[${{ matrix.config.extras }}]' --resolution=${{ matrix.config.resolution }}
+          # Install from wheels to test the content
+          uv pip install build
+          python -m build --wheel
+
+          uv pip install dist/*.whl
+          uv pip install pymatgen[${{ matrix.config.extras }}] --resolution=${{ matrix.config.resolution }}
 
       - name: Install optional Ubuntu dependencies
         if: matrix.config.os == 'ubuntu-latest'
@@ -101,6 +107,8 @@ jobs:
           echo "$(realpath vampire-5.0/)" >> $GITHUB_PATH
 
       - name: pytest split ${{ matrix.split }}
+        env:
+          PMG_TEST_FILES_DIR: "${{ github.workspace }}/tests/files"
         run: |
           micromamba activate pmg
           pytest --splits 10 --group ${{ matrix.split }} --durations-path tests/files/.pytest-split-durations tests

dev_scripts/chemenv/explicit_permutations_plane_algorithm.py

@@ -140,7 +140,7 @@
         for icsm, csm in enumerate(csms):
             found = False
             for csm2 in csms_with_recorded_permutation:
-                if np.isclose(csm, csm2, rtol=0.0, atol=1.0e-6):
+                if np.isclose(csm, csm2, rtol=0.0, atol=1e-6):
                     found = True
                     break
             if not found:

dev_scripts/update_spacegroup_data.py

@@ -56,6 +56,8 @@ def remove_identity_from_full_hermann_mauguin(symbol: str) -> str:
     if symbol in ("P 1", "C 1", "P 1 "):
         return symbol
     blickrichtungen = symbol.split(" ")
+    if blickrichtungen[1].startswith("3"):
+        return symbol
     blickrichtungen_new = []
     for br in blickrichtungen:
         if br != "1":
@@ -76,6 +78,11 @@ def remove_identity_from_full_hermann_mauguin(symbol: str) -> str:
 
 SYMM_DATA["space_group_encoding"] = new_symm_data
 
+for sg_symbol in SYMM_DATA["space_group_encoding"]:
+    SYMM_DATA["space_group_encoding"][sg_symbol]["point_group"] = PointGroup.from_space_group(
+        sg_symbol=sg_symbol
+    ).symbol
+
 for spg in SYMM_OPS:
     if "(" in spg["hermann_mauguin"]:
         spg["hermann_mauguin"] = spg["hermann_mauguin"].split("(")[0]