Python 3.13 support (#4365)

* release < 3.13 pin

* TO BE CHANGED: set python 3.13 for all platforms for test

* bump ver in release

* add classifier

* add < 3.13 pin for matgl, but i don't think this is correct syntax

* skip openff-toolkit

* ignore matgl for python 3.13

* final test matrix

Author: DanielYang59

.github/workflows/release.yml

@@ -30,7 +30,7 @@ jobs:
       - name: Install Python
         uses: actions/setup-python@v5
         with:
-          python-version: "3.12"
+          python-version: "3.13"
 
       - name: Build source distribution
         run: |
@@ -76,7 +76,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: "3.12"
+          python-version: "3.13"
 
       - name: Get build artifacts
         uses: actions/download-artifact@v4

.github/workflows/test.yml

@@ -28,22 +28,22 @@ jobs:
         # Maximize CI coverage of different platforms and python versions while minimizing the
         # total number of jobs. We run all pytest splits with the oldest supported python
         # version (currently 3.10) on windows (seems most likely to surface errors) and with
-        # newest version (currently 3.12) on ubuntu (to get complete coverage on unix).
+        # newest version (currently 3.13) on ubuntu (to get complete coverage on unix).
         config:
           - os: windows-latest
-            python: "3.10"
+            python: "3.11"
             resolution: highest
             extras: ci,optional,prototypes
           - os: windows-latest
-            python: "3.10"
+            python: "3.11"
             resolution: highest
             extras: ci,prototypes,optional,numpy-v1 # Test NP1 on Windows (quite buggy ATM)
           - os: ubuntu-latest
-            python: "3.12"
+            python: "3.13"
             resolution: lowest-direct
             extras: ci,prototypes,optional
           - os: macos-latest
-            python: "3.11"
+            python: "3.12"
             resolution: lowest-direct
             extras: ci,prototypes # test with only required dependencies installed
 
@@ -71,7 +71,8 @@ jobs:
         if: matrix.config.os == 'ubuntu-latest'
         run: |
           micromamba install -n pmg -c conda-forge bader enumlib \
-            openff-toolkit packmol pygraphviz tblite --yes
+            packmol pygraphviz tblite --yes
+            # openff-toolkit # TODO: doesn't support Python 3.13 yet
 
       - name: Install uv
         uses: astral-sh/setup-uv@v4
@@ -86,7 +87,7 @@ jobs:
           uv pip install $WHEEL_FILE[${{matrix.config.extras}}] --resolution=${{matrix.config.resolution}}
 
       - name: Install DGL and MatGL specially on ubuntu.
-        if: matrix.config.os == 'ubuntu-latest'
+        if: matrix.config.os == 'ubuntu-latest' && matrix.config.python < '3.13'
         run: |
           micromamba activate pmg
           pip install --upgrade dgl -f https://data.dgl.ai/wheels/torch-2.4/repo.html

pyproject.toml

@@ -21,7 +21,7 @@ Python Materials Genomics is a robust materials analysis code that defines core
 and molecules with support for many electronic structure codes. It is currently the core analysis code powering the
 Materials Project (https://materialsproject.org)."""
 readme = "README.md"
-requires-python = ">=3.10,<3.13"
+requires-python = ">=3.10"
 keywords = [
     "ABINIT",
     "VASP",
@@ -48,6 +48,7 @@ classifiers = [
     "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",
     "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3.13",
     "Topic :: Scientific/Engineering :: Chemistry",
     "Topic :: Scientific/Engineering :: Information Analysis",
     "Topic :: Scientific/Engineering :: Physics",
@@ -90,7 +91,7 @@ Pypi = "https://pypi.org/project/pymatgen"
 abinit = ["netcdf4>=1.7.2"]
 ase = ["ase>=3.23.0"]
 electronic_structure = ["fdint>=2.0.2"]
-mlp = ["matgl>=1.2.5"]
+mlp = ["matgl>=1.2.5 ; python_version<'3.13'"]
 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