Bump tables version and use py314 for highest tests

.github/workflows/test.yml

@@ -20,8 +20,8 @@ jobs:
         version:
           - { python: '3.12', resolution: highest }
           - { python: '3.12', resolution: lowest-direct }
-          - { python: '3.13', resolution: highest }
-          - { python: '3.13', resolution: lowest-direct }
+          - { python: '3.14', resolution: highest }
+          - { python: '3.14', resolution: lowest-direct }
     runs-on: ${{ matrix.os }}
 
     steps:
@@ -39,12 +39,7 @@ jobs:
       - name: Install torch_sim
         run: |
           uv pip install "torch>2" --index-url https://download.pytorch.org/whl/cpu --system
-          # always use numpy>=2 with Python 3.13
-          if [ "${{ matrix.version.python }}" = "3.13" ]; then
-            uv pip install -e ".[test]" "numpy>=2" --resolution=${{ matrix.version.resolution }} --system
-          else
-            uv pip install -e ".[test]" --resolution=${{ matrix.version.resolution }} --system
-          fi
+          uv pip install -e ".[test]" --resolution=${{ matrix.version.resolution }} --system
 
       - name: Run core tests
         run: |
@@ -63,7 +58,7 @@ jobs:
         os: [ubuntu-latest, macos-14]
         version:
           - { python: '3.12', resolution: lowest-direct }
-          - { python: '3.13', resolution: highest }
+          - { python: '3.14', resolution: highest }
         model:
           - { name: fairchem, test_path: "tests/models/test_fairchem.py" }
           - { name: fairchem-legacy, test_path: "tests/models/test_fairchem_legacy.py" }
@@ -77,34 +72,14 @@ jobs:
           - { name: orb, test_path: "tests/models/test_orb.py" }
           - { name: sevenn, test_path: "tests/models/test_sevennet.py" }
         exclude:
-          - version: { python: '3.13', resolution: lowest-direct }
-            model: { name: orb, test_path: 'tests/models/test_orb.py' }
-          - version: { python: '3.13', resolution: highest }
+          - version: { python: '3.14', resolution: highest }
             model: { name: orb, test_path: 'tests/models/test_orb.py' }
-          - version: { python: '3.13', resolution: lowest-direct }
-            model:
-              {
-                name: fairchem-legacy,
-                test_path: 'tests/models/test_fairchem_legacy.py',
-              }
-          - version: { python: '3.13', resolution: highest }
-            model:
-              {
-                name: fairchem-legacy,
-                test_path: 'tests/models/test_fairchem_legacy.py',
-              }
-          - version: { python: '3.13', resolution: lowest-direct }
-            model:
-              {
-                name: nequip,
-                test_path: 'tests/models/test_nequip_framework.py',
-              }
-          - version: { python: '3.13', resolution: highest }
-            model:
-              {
-                name: nequip,
-                test_path: 'tests/models/test_nequip_framework.py',
-              }
+          - version: { python: '3.14', resolution: highest }
+            model: { name: fairchem, test_path: 'tests/models/test_fairchem.py'}
+          - version: { python: '3.14', resolution: highest }
+            model: { name: fairchem-legacy, test_path: 'tests/models/test_fairchem_legacy.py'}
+          - version: { python: '3.14', resolution: highest }
+            model: { name: nequip, test_path: 'tests/models/test_nequip_framework.py'}
     runs-on: ${{ matrix.os }}
 
     steps:
@@ -124,13 +99,13 @@ jobs:
         with:
           python-version: ${{ matrix.version.python }}
 
-      - name: Set up uv
-        uses: astral-sh/setup-uv@v6
-
       - name: Install HDF5 on macOS
         if: runner.os == 'macOS'
         run: brew install hdf5
 
+      - name: Set up uv
+        uses: astral-sh/setup-uv@v6
+
       - name: Install legacy fairchem repository and dependencies
         if: ${{ matrix.model.name == 'fairchem-legacy' }}
         run: |
@@ -150,12 +125,7 @@ jobs:
         run: |
           # setuptools <82 provides pkg_resources needed by mattersim and fairchem (via torchtnt).
           # setuptools 82+ removed pkg_resources. Remove pin once those packages migrate.
-          # always use numpy>=2 with Python 3.13
-          if [ "${{ matrix.version.python }}" = "3.13" ]; then
-            uv pip install -e ".[test,${{ matrix.model.name }}]" "numpy>=2" "setuptools>=70,<82" --resolution=${{ matrix.version.resolution }} --system
-          else
-            uv pip install -e ".[test,${{ matrix.model.name }}]" "setuptools>=70,<82" --resolution=${{ matrix.version.resolution }} --system
-          fi
+          uv pip install -e ".[test,${{ matrix.model.name }}]" "setuptools>=70,<82" --resolution=${{ matrix.version.resolution }} --system
 
       - name: Run ${{ matrix.model.test_path }} tests
         if: ${{ !contains(matrix.model.name, 'fairchem') || github.event.pull_request.head.repo.fork == false }}

pyproject.toml

@@ -27,19 +27,18 @@ classifiers = [
 ]
 requires-python = ">=3.12"
 dependencies = [
-    "h5py>=3.12.1",
-    "numpy>=1.26,<3",
+    "h5py>=3.15.1",
+    "numpy>=1.26,<3; python_version < '3.13'",
+    "numpy>=2.3.2,<3; python_version >= '3.13'",
     "nvalchemi-toolkit-ops>=0.2.0",
-    "tables>=3.10.2,<3.11",
+    "tables>=3.11.1",
     "torch>=2",
     "tqdm>=4.67",
 ]
 
 [project.optional-dependencies]
 test = [
-    "ase>=3.26",
-    "moyopy>=0.3",
-    "phonopy>=2.37.0",
+    "torch-sim-atomistic[io,symmetry]",
     "platformdirs>=4.0.0",
     "psutil>=7.0.0",
     "pymatgen>=2025.6.14",
@@ -48,7 +47,7 @@ test = [
     "spglib>=2.6",
 ]
 io = ["ase>=3.26", "phonopy>=2.37.0", "pymatgen>=2025.6.14"]
-symmetry = ["moyopy>=0.3"]
+symmetry = ["moyopy>=0.7.8"]
 mace = ["mace-torch>=0.3.15"]
 mattersim = ["mattersim>=0.1.2"]
 metatomic = ["metatomic-torch>=0.1.3", "metatrain[pet]>=2025.12"]