test and build Python 3.14 wheels

fail back to 3.13 for lint as pyright is not installable

revert win to 3.11 for now (cannot recreate locally)

resolve to highest in Ubuntu

fix different err msg in 3.14

➜  temp uv run -p 3.13 test_index.py
Traceback (most recent call last):
  File "/Users/yang/developer/temp/test_index.py", line 1, in <module>
    print(["a"].index(1))
          ~~~~~~~~~~~^^^
ValueError: 1 is not in list

➜  temp uv run -p 3.14 test_index.py
Traceback (most recent call last):
  File "/Users/yang/developer/temp/test_index.py", line 1, in <module>
    print(["a"].index(1))
          ~~~~~~~~~~~^^^
ValueError: list.index(x): x not in list

skip netcdf4 in 3.13

skip more py 3.14 incompatible deps

matcalc seems installable on python 3.13 and 3.14

skip more packages that doesn't support 3.14 now

remove pin for pure python analysis-alloy

remove comment

drop openai pin

unblock h5py

unpin netcdf4

Author: DanielYang59

.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]

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