Python 3.14 support

.github/workflows/lint.yml

@@ -14,12 +14,14 @@ jobs:
     runs-on: ubuntu-latest
     steps:
       - uses: actions/checkout@v5
+
       - name: Install uv with python version.
         uses: astral-sh/setup-uv@v6
         with:
-          python-version: "3.11"
+          python-version: "3.13"
           enable-cache: true
           cache-dependency-glob: "uv.lock"
+
       - name: Install dependencies
         run: |
           uv sync

.github/workflows/release.yml

@@ -30,7 +30,7 @@ jobs:
       - name: Install Python
         uses: actions/setup-python@v6
         with:
-          python-version: "3.13"
+          python-version: "3.14"
 
       - name: Build source distribution
         run: |
@@ -47,7 +47,7 @@ jobs:
     strategy:
       matrix:
         os: [ubuntu-latest, macos-latest, macos-13, windows-latest, ubuntu-24.04-arm]
-        python-version: ["310", "311", "312", "313"]
+        python-version: ["310", "311", "312", "313", "314"]
     runs-on: ${{ matrix.os }}
     steps:
       - name: Check out repo
@@ -77,7 +77,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v6
         with:
-          python-version: "3.13"
+          python-version: "3.14"
 
       - name: Get build artifacts
         uses: actions/download-artifact@v5

.github/workflows/test.yml

@@ -39,26 +39,26 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        # 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 3.13) on ubuntu (to get complete coverage on unix).
+        # 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 on windows (most likely to surface errors) and with
+        # newest version on Ubuntu (to get complete coverage).
         config:
           - os: windows-latest
-            python: "3.10"
-            resolution: highest
+            python: "3.10"  # Test lowest supported Python version
+            resolution: lowest-direct
             extras: optional,prototypes
           - os: windows-latest
             python: "3.11"
             resolution: highest
             extras: prototypes,optional,numpy-v1 # Test NP1 on Windows (quite buggy ATM)
           - os: macos-latest
-            python: "3.12"
+            python: "3.13"
             resolution: lowest-direct
             extras: prototypes # test with only required dependencies installed
           - os: ubuntu-latest
-            python: "3.13"
-            resolution: lowest-direct
+            python: "3.14"  # Test highest supported Python version
+            resolution: highest
             extras: prototypes,optional
 
         # pytest-split automatically distributes work load so parallel jobs finish in similar time
@@ -67,7 +67,7 @@ jobs:
 
     runs-on: ${{ matrix.config.os }}
     env:
-      OPT_BIN_DIR: ${{ github.workspace }}/opt/bin # for optional Unix dependencies
+      OPT_BIN_DIR: ${{ github.workspace }}/opt/bin # for optional Ubuntu dependencies
     steps:
       - name: Check out repo
         uses: actions/checkout@v5

pyproject.toml

@@ -49,6 +49,7 @@ classifiers = [
     "Programming Language :: Python :: 3.11",
     "Programming Language :: Python :: 3.12",
     "Programming Language :: Python :: 3.13",
+    "Programming Language :: Python :: 3.14",
     "Topic :: Scientific/Engineering :: Chemistry",
     "Topic :: Scientific/Engineering :: Information Analysis",
     "Topic :: Scientific/Engineering :: Physics",
@@ -100,7 +101,7 @@ matcalc = [
     "matgl>=1.2.7; python_version<'3.13'",
 ]
 mlp = ["matgl>=1.2.7 ; python_version<'3.13'"]
-numba = ["numba>=0.55"]
+numba = ["numba>=0.55; python_version<'3.14'"]
 numpy-v1 = ["numpy>=1.25.0,<2"] # Test NP1 on Windows (quite buggy ATM)
 optional = [
     "pymatgen[abinit,ase,matcalc,mlp,tblite,zeopp]",
@@ -112,7 +113,7 @@ optional = [
     "f90nml>=1.1.2",
     "galore>=0.6.1",
     "h5py>=3.11.0",
-    "hiphive>=1.3.1",
+    "hiphive>=1.3.1; python_version<'3.14'",
     "jarvis-tools>=2020.7.14",
     "phonopy>=2.33.3",
     "seekpath>=2.0.1",
@@ -123,7 +124,7 @@ symmetry = ["moyopy[interface]>=0.3", "spglib>=2.5"]
 # tblite only support Python 3.12+ through conda-forge
 # https://github.com/tblite/tblite/issues/175
 tblite = ["tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'"]
-vis = ["vtk>=6.0.0"]
+vis = ["vtk>=6.0.0; python_version<'3.14'"]
 zeopp = ["pyzeo; platform_system != 'Windows'"]  # Note: requires Voro++ and Zeo++ to be installed
 
 [project.scripts]
@@ -164,10 +165,6 @@ include = ["pymatgen", "pymatgen.*"]
 "pymatgen.io.lammps" = ["CoeffsDataType.yaml", "templates/*.template"]
 "pymatgen.symmetry" = ["*.json", "*.sqlite", "*.yaml"]
 
-[tool.pdm.dev-dependencies]
-lint = ["mypy>=1.10.0", "pre-commit>=3.7.1", "ruff>=0.4.9"]
-test = ["pytest-cov>=5.0.0", "pytest-split>=0.9.0", "pytest>=8.2.2","pytest-xdist>=3.0.0"]
-
 [tool.cibuildwheel.linux]
 archs = ["auto64"]
 skip = ["*musllinux*"]
@@ -261,7 +258,7 @@ docstring-code-format = true
 addopts = "-n auto --durations=30 --quiet -r xXs --color=yes --import-mode=importlib"
 filterwarnings = [
     # NOTE: the LAST matching option would be used
-    "ignore::UserWarning", # Ignore UserWarning
+    "ignore::UserWarning",
 ]
 
 [tool.coverage.run]
@@ -277,12 +274,7 @@ omit = [
 [tool.coverage.report]
 exclude_also = [
     "@deprecated",
-    "def __repr__",
     "except ImportError:",
-    "if TYPE_CHECKING:",
-    "if self.debug:",
-    "if settings.DEBUG",
-    "pragma: no cover",
     "raise NotImplementedError",
     "show_plot",
 ]

src/pymatgen/io/vasp/outputs.py

@@ -5828,7 +5828,7 @@ def read_data(dtype):
     @property
     def cder(self) -> NDArray:
         """The complex derivative of the orbitals with respect to k."""
-        if self.cder_real.shape[0] != self.cder_real.shape[1]:  # pragma: no cover
+        if self.cder_real.shape[0] != self.cder_real.shape[1]:
             warnings.warn(
                 "Not all band pairs are present in the WAVEDER file."
                 "If you want to get all the matrix elements set LVEL=.True. in the INCAR.",

tests/io/abinit/test_netcdf.py

@@ -1,6 +1,7 @@
 from __future__ import annotations
 
 import os
+import sys
 import tarfile
 
 import numpy as np
@@ -60,7 +61,6 @@ def test_read_si2(self):
             for varname, float_ref in ref_float_values.items():
                 value = data.read_value(varname)
                 assert_allclose(value, float_ref)
-            # assert 0
 
             # Reading non-existent variables or dims should raise
             # a subclass of NetcdReaderError
@@ -83,36 +83,31 @@ def test_read_si2(self):
             # xc = data.read_abinit_xcfunc()
             # assert xc == "LDA"
 
-    @pytest.mark.skipif(netCDF4 is None or True, reason="Requires Netcdf4")
-    def test_read_fe(self):
-        with tarfile.open(f"{TEST_DIR}/Fe_magmoms_collinear_GSR.tar.xz", mode="r:xz") as t:
+    @pytest.mark.skipif(netCDF4 is None, reason="Requires NetCDF4")
+    @pytest.mark.xfail(
+        sys.platform.startswith("linux") and os.getenv("CI") and netCDF4.__version__ >= "1.6.5",
+        reason="Fails with netCDF4 >= 1.6.5 on Ubuntu CI",
+    )
+    @pytest.mark.parametrize(
+        ("tarname", "expected"),
+        [
+            ("Fe_magmoms_collinear_GSR.tar.xz", [-0.5069359730980665]),
+            ("Fe_magmoms_noncollinear_GSR.tar.xz", [[0.357939487, 0.357939487, 0]]),
+        ],
+    )
+    def test_read_fe(self, tarname, expected):
+        with tarfile.open(os.path.join(TEST_DIR, tarname), mode="r:xz") as t:
             # TODO: remove attr check after only 3.12+
             if hasattr(tarfile, "data_filter"):
                 t.extractall(".", filter="data")
             else:
                 t.extractall(".")  # noqa: S202
 
-            ref_magmom_collinear = [-0.5069359730980665]
-            path = os.path.join(".", "Fe_magmoms_collinear_GSR.nc")
-
-            # TODO: PR4128, EtsfReader would fail in Ubuntu CI with netCDF4 > 1.6.5
-            # Need someone with knowledge in netCDF4 to fix it
-            with EtsfReader(path) as data:
-                structure = data.read_structure()
-                assert structure.site_properties["magmom"] == ref_magmom_collinear
-
-        with tarfile.open(f"{TEST_DIR}/Fe_magmoms_noncollinear_GSR.tar.xz", mode="r:xz") as t:
-            # TODO: remove attr check after only 3.12+
-            if hasattr(tarfile, "data_filter"):
-                t.extractall(".", filter="data")
-            else:
-                t.extractall(".")  # noqa: S202
-            ref_magmom_noncollinear = [[0.357939487, 0.357939487, 0]]
-            path = os.path.join(".", "Fe_magmoms_noncollinear_GSR.nc")
+            path = os.path.basename(tarname).replace(".tar.xz", ".nc")
 
             with EtsfReader(path) as data:
                 structure = data.read_structure()
-                assert structure.site_properties["magmom"] == ref_magmom_noncollinear
+                assert structure.site_properties["magmom"] == expected
 
 
 class TestAbinitHeader(MatSciTest):

tests/io/vasp/test_outputs.py

@@ -1782,7 +1782,7 @@ def test_init(self):
         assert procar.get_occupation(0, "d")[Spin.up] == approx(0)
         assert procar.get_occupation(0, "s")[Spin.up] == approx(0.35381249999999997)
         assert procar.get_occupation(0, "p")[Spin.up] == approx(1.19540625)
-        with pytest.raises(ValueError, match="'m' is not in list"):
+        with pytest.raises(ValueError, match="not in list"):
             procar.get_occupation(1, "m")
         assert procar.nbands == 10
         assert procar.nkpoints == 10