Merge branch 'master' of github.com:materialsproject/pymatgen

Author: shyuep

.github/workflows/test.yml

@@ -1,5 +1,4 @@
 # Run the complete test suite incl. many external command line dependencies (like Openbabel)
-
 # as well as the pymatgen.ext package. Coverage used to be computed based on this workflow.
 name: test
 
@@ -77,27 +76,6 @@ jobs:
       - name: Install uv
         uses: astral-sh/setup-uv@v4
 
-      - name: Install ZEO++ (Linux and macOS)
-        if: matrix.config.os == 'ubuntu-latest' || matrix.config.os == 'macos-latest'
-        run: |
-          # Download and extract ZEO++
-          wget -q http://www.zeoplusplus.org/zeo++-0.3.tar.gz
-          tar -xzf zeo++-0.3.tar.gz
-
-          # Compile Voro++ library first
-          cd zeo++-0.3/voro++/src
-          make
-
-          # Add Voro++ to PATH
-          echo "$(pwd)" >> $GITHUB_PATH
-
-          # Compile ZEO++
-          cd ../../
-          make
-
-          # Add ZEO++ to PATH
-          echo "$(pwd)" >> $GITHUB_PATH
-
       - name: Install pymatgen and dependencies via uv
         run: |
           micromamba activate pmg
@@ -115,19 +93,23 @@ jobs:
           pip install --upgrade matgl>=1.2.6
           pip install torch==2.2.0 torchdata==0.7.1
 
-      - name: Install optional Ubuntu dependencies
-        if: matrix.config.os == 'ubuntu-latest'
+      - name: Install optional Ubuntu and macOS dependencies
+        if: matrix.config.os == 'ubuntu-latest' || matrix.config.os == 'macos-latest'
         run: |
           # Install BoltzTraP
           wget -q -O BoltzTraP.tar.bz2 https://owncloud.tuwien.ac.at/index.php/s/s2d55LYlZnioa3s/download
-          tar -jxf BoltzTraP.tar.bz2
-          echo "$(realpath boltztrap-1.2.5/src/)" >> $GITHUB_PATH
+          tar -jxf BoltzTraP.tar.bz2 && realpath boltztrap-1.2.5/src/ >> $GITHUB_PATH
 
           # Install Vampire 5.0
           wget -q https://vampire.york.ac.uk/resources/release-5/vampire-5.0-linux.tar.gz
-          tar -zxf vampire-5.0-linux.tar.gz
-          mv linux vampire-5.0
-          echo "$(realpath vampire-5.0/)" >> $GITHUB_PATH
+          tar -zxf vampire-5.0-linux.tar.gz && mv linux vampire-5.0
+          realpath vampire-5.0/ >> $GITHUB_PATH
+
+          # Install Voro++ and ZEO++
+          wget -q http://www.zeoplusplus.org/zeo++-0.3.tar.gz && tar -xzf zeo++-0.3.tar.gz
+
+          cd zeo++-0.3/voro++/src && make -s CFLAGS="-w" && realpath . >> $GITHUB_PATH && cd ../..
+          make -s CFLAGS="-w" && realpath . >> $GITHUB_PATH
 
       - name: pytest split ${{ matrix.split }}
         env:
@@ -136,11 +118,6 @@ jobs:
           PMG_TEST_FILES_DIR: "${{ github.workspace }}/tests/files"
         run: |
           micromamba activate pmg
-          # Print environment info and if ZEO++ is available
-          if [ "${{ matrix.config.os }}" == "ubuntu-latest" ] || [ "${{ matrix.config.os }}" == "macos-latest" ]; then
-            which network || echo "ZEO++ not found in PATH"
-            python -c "try: import zeo; print('ZEO++ Python module found'); except ImportError: print('ZEO++ Python module not found')"
-          fi
 
           pytest --splits 10 --group ${{ matrix.split }} --durations-path tests/files/.pytest-split-durations tests
 

pyproject.toml

@@ -93,12 +93,12 @@ electronic_structure = ["fdint>=2.0.2"]
 mlp = ["matgl>=1.2.5"]
 numba = ["numba>=0.55"]
 numpy-v1 = ["numpy>=1.25.0,<2"] # Test NP1 on Windows (quite buggy ATM)
-zeopp = ["pyzeo"]  # Note: requires voro++ and zeo++ to be installed as binaries
+zeopp = ["pyzeo"]  # Note: requires voro++ and zeo++ to be installed
 optional = [
     "pymatgen[abinit,ase,mlp,tblite]",
     "beautifulsoup4",
-    # BoltzTraP2 build fails on Windows GitHub runners
-    "BoltzTraP2>=24.9.4 ; platform_system != 'Windows'",
+    # PR4347: BoltzTraP2 needs to bump cmake version for spglib build
+    # "BoltzTraP2>=24.9.4",
     "chemview>=0.6",
     "f90nml>=1.1.2",
     "galore>=0.6.1",

src/pymatgen/analysis/gb/__init__.py

@@ -11,7 +11,7 @@
 from collections import defaultdict
 from fractions import Fraction
 from functools import reduce
-from typing import TYPE_CHECKING, cast
+from typing import TYPE_CHECKING
 
 import numpy as np
 from monty.dev import deprecated
@@ -183,7 +183,7 @@ def pbc(self, pbc: PbcLike) -> None:
         if len(pbc) != 3 or any(item not in {True, False} for item in pbc):
             raise ValueError(f"pbc must be a tuple of three True/False values, got {pbc}")
 
-        self._pbc = cast("tuple[bool, bool, bool]", tuple(pbc))
+        self._pbc = tuple(bool(item) for item in pbc)
 
     @property
     def is_3d_periodic(self) -> bool: