first attempt reorganizing mlff ci

Author: esoteric-ephemera

.github/workflows/testing.yml

@@ -23,7 +23,7 @@ jobs:
 
       - uses: pre-commit/action@v3.0.0
 
-  test-non-ase:
+  test-forcefields:
     # prevent this action from running on forks
     if: github.repository == 'materialsproject/atomate2'
 
@@ -39,8 +39,8 @@ jobs:
         shell: bash -l {0} # enables conda/mamba env activation by reading bash profile
     strategy:
       matrix:
-        python-version: ["3.11", "3.12"]
-        split: [1, 2, 3]
+        python-version: ["3.12"]
+        dep-group: ["generic", "torch-limited", "e3nn-limited"]
 
     steps:
       - name: Check out repo
@@ -59,17 +59,15 @@ jobs:
 
       - name: Install conda dependencies
         run: |
-          micromamba install -n a2 -c conda-forge enumlib packmol bader --yes
+          micromamba install -n a2 -c conda-forge packmol --yes
 
       - name: Install dependencies
         run: |
           micromamba activate a2
           python -m pip install --upgrade pip
           mkdir -p ~/.abinit/pseudos
           cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos
-          uv pip install .[strict,strict-forcefields,abinit,approxneb,aims] --group tests
-          uv pip install torch-runstats torch_dftd
-          uv pip install --no-deps nequip==0.5.6
+          uv pip install .[strict,strict-forcefields-${{ matrix.dep-group }},abinit,approxneb,aims] --group tests
 
       - name: Install pymatgen from master if triggered by pymatgen repo dispatch
         if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger'
@@ -88,8 +86,15 @@ jobs:
         # However this `splitting-algorithm` means that tests cannot depend sensitively on the order they're executed in.
         run: |
           micromamba activate a2
-          pytest -n auto --splits 3 --group ${{ matrix.split }} --durations-path tests/.pytest-split-durations --splitting-algorithm least_duration --ignore=tests/ase --ignore=tests/openff_md --ignore=tests/openmm_md --cov=atomate2 --cov-report=xml
+          pytest -n auto --durations-path tests/forcefields --cov=atomate2 --cov-report=xml
 
+      - name: Forcefield tutorial
+        if: matrix.dep-group == 'torch-limited'
+        env:
+          MP_API_KEY: ${{ secrets.MP_API_KEY }}
+        run: |
+          micromamba activate a2
+          pytest -n auto --nbmake ./tutorials/force_fields
 
       - uses: codecov/codecov-action@v1
         if: matrix.python-version == '3.11' && github.repository == 'materialsproject/atomate2'
@@ -98,7 +103,7 @@ jobs:
           name: coverage${{ matrix.split }}
           file: ./coverage.xml
 
-  test-openff:
+  test-non-ase:
     # prevent this action from running on forks
     if: github.repository == 'materialsproject/atomate2'
 
@@ -114,7 +119,8 @@ jobs:
         shell: bash -l {0} # enables conda/mamba env activation by reading bash profile
     strategy:
       matrix:
-        python-version: ["3.11","3.12"]
+        python-version: ["3.11", "3.12"]
+        split: [1, 2, 3]
 
     steps:
       - name: Check out repo
@@ -132,14 +138,18 @@ jobs:
         run: micromamba run -n a2 pip install uv
 
       - name: Install conda dependencies
-        run: |  # TODO: migrate openff tests to use non smirnoff99frosst forcefields - requires old setuptools / pkg_resources
-          micromamba install -n a2 -c conda-forge enumlib packmol bader openbabel openff-toolkit==0.16.2 openff-interchange==0.3.22 'setuptools<81' --yes
+        run: |
+          micromamba install -n a2 -c conda-forge enumlib packmol bader --yes
 
       - name: Install dependencies
         run: |
           micromamba activate a2
           python -m pip install --upgrade pip
-          uv pip install .[strict-openff] --group tests
+          mkdir -p ~/.abinit/pseudos
+          cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos
+          uv pip install .[strict,abinit,approxneb,aims] --group tests
+          uv pip install torch-runstats torch_dftd
+          uv pip install --no-deps nequip==0.5.6
 
       - name: Install pymatgen from master if triggered by pymatgen repo dispatch
         if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger'
@@ -151,19 +161,27 @@ jobs:
         env:
           MP_API_KEY: ${{ secrets.MP_API_KEY }}
 
+        # regenerate durations file with `pytest --store-durations --durations-path tests/.pytest-split-durations`
+        # Note the use of `--splitting-algorithm least_duration`.
+        # This helps prevent a test split having no tests to run, and then the GH action failing, see:
+        # https://github.com/jerry-git/pytest-split/issues/95
+        # However this `splitting-algorithm` means that tests cannot depend sensitively on the order they're executed in.
         run: |
           micromamba activate a2
-          pytest -n auto tests/{openff_md,openmm_md}
+          pytest -n auto --splits 3 --group ${{ matrix.split }} --durations-path tests/.pytest-split-durations --splitting-algorithm least_duration --ignore=tests/ase --ignore=tests/openff_md --ignore=tests/openmm_md --ignore=tests/forcefields --cov=atomate2 --cov-report=xml
 
-  test-notebooks-and-ase:
+
+      - uses: codecov/codecov-action@v1
+        if: matrix.python-version == '3.11' && github.repository == 'materialsproject/atomate2'
+        with:
+          token: ${{ secrets.CODECOV_TOKEN }}
+          name: coverage${{ matrix.split }}
+          file: ./coverage.xml
+
+  test-openff:
     # prevent this action from running on forks
     if: github.repository == 'materialsproject/atomate2'
 
-    # It seems like anything torch-dependent and tblite can't be installed in the same environment
-    # without the tblite tests failing in CI, see, e.g.:
-    # https://github.com/tblite/tblite/issues/116
-    # Outside of CI, having torch installed but not loaded seems not to affect tblite
-    # Set off ASE tests here, where tblite-dependent tests live
     services:
       local_mongodb:
         image: mongo:4.0
@@ -176,7 +194,7 @@ jobs:
         shell: bash -l {0} # enables conda/mamba env activation by reading bash profile
     strategy:
       matrix:
-        python-version: ["3.11", "3.12"]
+        python-version: ["3.11","3.12"]
 
     steps:
       - name: Check out repo
@@ -194,46 +212,38 @@ jobs:
         run: micromamba run -n a2 pip install uv
 
       - name: Install conda dependencies
-        run: |
-          micromamba install -n a2 -c conda-forge enumlib packmol openbabel --yes
+        run: |  # TODO: migrate openff tests to use non smirnoff99frosst forcefields - requires old setuptools / pkg_resources
+          micromamba install -n a2 -c conda-forge enumlib packmol bader openbabel openff-toolkit==0.16.2 openff-interchange==0.3.22 'setuptools<81' --yes
 
       - name: Install dependencies
         run: |
           micromamba activate a2
           python -m pip install --upgrade pip
-          uv pip install .[strict,aims] --group tests
-          uv pip install tblite>=0.4.0
+          uv pip install .[strict-openff] --group tests
 
       - name: Install pymatgen from master if triggered by pymatgen repo dispatch
         if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger'
         run: |
           micromamba activate a2
           uv pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}'
 
-      - name: Test Notebooks
+      - name: Test split ${{ matrix.split }}
         env:
           MP_API_KEY: ${{ secrets.MP_API_KEY }}
-        run: |
-          micromamba activate a2
-          pytest -n auto --nbmake ./tutorials --ignore=./tutorials/openmm_tutorial.ipynb --ignore=./tutorials/force_fields --ignore=./tutorials/torchsim_tutorial.ipynb
 
-      - name: Test ASE
-        env:
-          MP_API_KEY: ${{ secrets.MP_API_KEY }}
         run: |
           micromamba activate a2
-          pytest -n auto --splits 1 --group 1 --cov=atomate2 --cov-report=xml tests/ase
-
-      - uses: codecov/codecov-action@v1
-        if: matrix.python-version == '3.11' && github.repository == 'materialsproject/atomate2'
-        with:
-          token: ${{ secrets.CODECOV_TOKEN }}
-          file: ./coverage.xml
+          pytest -n auto tests/{openff_md,openmm_md}
 
-  test-force-field-notebook:
+  test-notebooks-and-ase:
     # prevent this action from running on forks
     if: github.repository == 'materialsproject/atomate2'
 
+    # It seems like anything torch-dependent and tblite can't be installed in the same environment
+    # without the tblite tests failing in CI, see, e.g.:
+    # https://github.com/tblite/tblite/issues/116
+    # Outside of CI, having torch installed but not loaded seems not to affect tblite
+    # Set off ASE tests here, where tblite-dependent tests live
     services:
       local_mongodb:
         image: mongo:4.0
@@ -263,45 +273,43 @@ jobs:
       - name: Install uv
         run: micromamba run -n a2 pip install uv
 
+      - name: Install conda dependencies
+        run: |
+          micromamba install -n a2 -c conda-forge enumlib packmol openbabel --yes
+
       - name: Install dependencies
         run: |
           micromamba activate a2
           python -m pip install --upgrade pip
-          mkdir -p ~/.abinit/pseudos
-          cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos
-          uv pip install .[strict,strict-forcefields,abinit,aims] --group tests
-          uv pip install torch-runstats
-          uv pip install --no-deps nequip==0.5.6
+          uv pip install .[strict,aims] --group tests
+          uv pip install tblite>=0.4.0
 
       - name: Install pymatgen from master if triggered by pymatgen repo dispatch
         if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger'
         run: |
           micromamba activate a2
           uv pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}'
 
-      - name: Forcefield tutorial
+      - name: Test Notebooks
         env:
           MP_API_KEY: ${{ secrets.MP_API_KEY }}
-
-        # regenerate durations file with `pytest --store-durations --durations-path tests/.pytest-split-durations`
-        # Note the use of `--splitting-algorithm least_duration`.
-        # This helps prevent a test split having no tests to run, and then the GH action failing, see:
-        # https://github.com/jerry-git/pytest-split/issues/95
-        # However this `splitting-algorithm` means that tests cannot depend sensitively on the order they're executed in.
         run: |
           micromamba activate a2
-          pytest -n auto --nbmake ./tutorials/force_fields
+          pytest -n auto --nbmake ./tutorials --ignore=./tutorials/openmm_tutorial.ipynb --ignore=./tutorials/force_fields --ignore=./tutorials/torchsim_tutorial.ipynb
 
+      - name: Test ASE
+        env:
+          MP_API_KEY: ${{ secrets.MP_API_KEY }}
+        run: |
+          micromamba activate a2
+          pytest -n auto --splits 1 --group 1 --cov=atomate2 --cov-report=xml tests/ase
 
       - uses: codecov/codecov-action@v1
         if: matrix.python-version == '3.11' && github.repository == 'materialsproject/atomate2'
         with:
           token: ${{ secrets.CODECOV_TOKEN }}
-          name: coverage
           file: ./coverage.xml
 
-
-
   test-torchsim:
     # prevent this action from running on forks
     if: github.repository == 'materialsproject/atomate2'
@@ -375,7 +383,7 @@ jobs:
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
-          pip install .[strict,strict-forcefields] --group docs
+          pip install .[strict,strict-forcefields-generic] --group docs
 
       - name: Build
         run: sphinx-build docs docs_build

docs/user/codes/vasp.md

@@ -708,11 +708,13 @@ gamma_only_static_maker = StaticMaker(input_set_generator=custom_gamma_only_set)
 For those who are more familiar with manual *k*-point generation, you can use a VASP-style KPOINTS file or string to set the *k*-points as well:
 
 ```py
-kpoints = Kpoints.from_str("""Uniform density Monkhorst-Pack mesh
+kpoints = Kpoints.from_str(
+    """Uniform density Monkhorst-Pack mesh
 0
 Monkhorst-pack
 5 5 5
-""")
+"""
+)
 custom_static_set = StaticSetGenerator(user_kpoints_settings=kpoints)
 ```
 

pyproject.toml

@@ -84,22 +84,26 @@ strict-openff = [
     "openmm==8.4.0.post2",
     "pymatgen==2025.10.7", # EXERCISE CAUTION WHEN UPDATING - open ff is extremely sensitive to pymatgen version
 ]
-strict-forcefields = [
+strict-forcefields-generic = [
     "calorine==3.3; python_version >= '3.12'",
     "calorine==3.1; python_version < '3.12'",
-    "mace-torch==0.3.14",
-    "matgl==2.0.6",
-    "dgl<=2.4.0",
     "quippy-ase==0.10.1",
     "sevenn==0.10.4",
-    "torch==2.2.0",
-    "torchdata==0.7.1",                            # TODO: remove when issue fixed
     "deepmd-kit==3.1.2",
     "tensorflow-cpu==2.20.0",
 ]
+strict-forcefields-torch-limited = [
+    "matgl==2.0.6",
+    "dgl<=2.4.0",
+    "torchdata==0.7.1",
+    "torch==2.2.0",
+]
+strict-forcefields-e3nn-limited = [
+    "mace-torch==0.3.14",
+]
 strict = [
-    "atomate2[strict-forcefields, cclib, phonons, lobster, openmm, mp, defects, ase, ase-ext]",
-    "numpy<2.0",
+    "atomate2[cclib, phonons, lobster, openmm, mp, defects, ase, ase-ext]",
+    "numpy<2.0"
 ]
 
 [project.scripts]

tests/forcefields/conftest.py

@@ -10,9 +10,31 @@
 import torch
 from emmet.core.utils import get_hash_blocked
 
+from atomate2.forcefields.utils import MLFF, ase_calculator
+
 if TYPE_CHECKING:
     from typing import Any
 
+_INSTALLED_MLFF: dict[str, bool] = {MLFF.Forcefield.name: False}
+for mlff in (x for x in MLFF if x.value != "Forcefield"):
+    try:
+        _ = ase_calculator(mlff)
+        _INSTALLED_MLFF[mlff.name] = True
+    except (ImportError, ValueError):
+        _INSTALLED_MLFF[mlff.name] = False
+    except Exception:  # noqa: BLE001
+        # Some calculators, like GAP, require extra potential files
+        # Generally, thesea re
+        _INSTALLED_MLFF[mlff.name] = True
+
+
+def mlff_is_installed(mlff: str | MLFF) -> bool:
+    if not isinstance(mlff, str | MLFF):
+        raise TypeError(f"Unknown `MLFF = {MLFF}` type, {type(mlff)}")
+
+    ff: str = (MLFF(mlff.split("MLFF.", 1)[-1]) if isinstance(mlff, str) else mlff).name
+    return _INSTALLED_MLFF[ff]
+
 
 def pytest_runtest_setup(item: Any) -> None:
     # MACE changes the default dtype, ensure consistent dtype here

tests/forcefields/flows/test_approx_neb.py

@@ -9,6 +9,8 @@
 
 
 def test_approx_neb_from_endpoints(test_dir, clean_dir):
+    pytest.importorskip("matgl")
+
     vasp_aneb_dir = test_dir / "vasp" / "ApproxNEB"
 
     endpoints = [
@@ -52,6 +54,7 @@ def test_approx_neb_from_endpoints(test_dir, clean_dir):
 
 
 def test_ext_load_approx_neb_initialization():
+    pytest.importorskip("mace")
     calculator_meta = {
         "@module": "mace.calculators",
         "@callable": "mace_mp",

tests/forcefields/flows/test_elastic.py

@@ -11,6 +11,8 @@
 def test_elastic_wf_with_mace(
     clean_dir, si_structure, test_dir, convenience_constructor: bool
 ):
+    pytest.importorskip("mace")
+
     si_prim = SpacegroupAnalyzer(si_structure).get_primitive_standard_structure()
     model_path = f"{test_dir}/forcefields/mace/MACE.model"
     common_kwds = {
@@ -45,6 +47,7 @@ def test_elastic_wf_with_mace(
 
 
 def test_ext_load_elastic_initialization():
+    pytest.importorskip("mace")
     calculator_meta = {
         "@module": "mace.calculators",
         "@callable": "mace_mp",