Generalize forcefields for generic ASE calculator support

.github/workflows/testing.yml

@@ -32,6 +32,7 @@ jobs:
 
     runs-on: ubuntu-latest
     strategy:
+      fail-fast: true
       matrix:
         python-version: ["3.9", "3.10", "3.11"]
 
@@ -62,8 +63,8 @@ jobs:
           mkdir -p ~/.abinit/pseudos
           cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos
           pip install .[strict,tests,abinit]
-          pip install torch-runstats
           pip install --no-deps nequip==0.5.6
+          pip install tblite==0.3.0
 
       - name: Install pymatgen from master if triggered by pymatgen repo dispatch
         if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger'
@@ -75,7 +76,49 @@ jobs:
       - name: Test
         env:
           MP_API_KEY: ${{ secrets.MP_API_KEY }}
-        run: pytest --cov=atomate2 --cov-report=xml
+        run: pytest --ignore=tests/forcefields --cov=atomate2 --cov-report=xml
+
+      - uses: codecov/codecov-action@v1
+        if: matrix.python-version == '3.10' && github.repository == 'materialsproject/atomate2'
+        with:
+          token: ${{ secrets.CODECOV_TOKEN }}
+          file: ./coverage.xml
+
+  test-forcefields:
+    services:
+      local_mongodb:
+        image: mongo:4.0
+        ports:
+          - 27017:27017
+
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: true
+      matrix:
+        python-version: ["3.9", "3.10", "3.11"]
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install .[strict,strict-forcefields,tests]
+          pip install torch-runstats
+          pip install --no-deps nequip==0.5.6
+
+      - name: Install pymatgen from master if triggered by pymatgen repo dispatch
+        if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger'
+        run: pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}'
+
+      - name: Test
+        env:
+          MP_API_KEY: ${{ secrets.MP_API_KEY }}
+        run: pytest --cov=atomate2 --cov-report=xml tests/forcefields
 
       - uses: codecov/codecov-action@v1
         if: matrix.python-version == '3.10' && github.repository == 'materialsproject/atomate2'

pyproject.toml

@@ -54,10 +54,14 @@ forcefields = [
     "calorine<=2.2.1",
     "chgnet>=0.2.2",
     "mace-torch>=0.3.3",
+    "torchdata<=0.7.1", # TODO: remove when issue fixed
     "matgl>=1.1.3",
     "quippy-ase>=0.9.14",
     "sevenn>=0.9.3",
 ]
+ase = [
+    "ase>=3.23.0",
+]
 docs = [
     "FireWorks==2.0.3",
     "autodoc_pydantic==2.1.0",
@@ -81,18 +85,14 @@ tests = [
 strict = [
     "PyYAML==6.0.2",
     "ase==3.23.0",
-    "calorine==2.2.1",
     "cclib==1.8.1",
-    "chgnet==0.3.8",
     "click==8.1.7",
     "custodian==2024.6.24",
     "dscribe==2.1.1",
     "emmet-core==0.82.2",
     "ijson==3.3.0",
     "jobflow==0.1.18",
     "lobsterpy==0.4.5",
-    "mace-torch>=0.3.3",
-    "matgl==1.1.3",
     "monty==2024.7.30",
     "mp-api==0.41.2",
     "numpy",
@@ -102,11 +102,18 @@ strict = [
     "pymatgen-analysis-defects==2024.7.19",
     "pymatgen==2024.6.10",
     "python-ulid==2.7.0",
-    "quippy-ase==0.9.14",
     "seekpath==2.1.0",
+    "typing-extensions==4.12.2",
+]
+strict-forcefields = [
+    "calorine==2.2.1",
+    "chgnet==0.3.8",
+    "mace-torch>=0.3.3",
+    "torchdata==0.7.1", # TODO: remove when issue fixed
+    "matgl==1.1.3",
+    "quippy-ase==0.9.14",
     "sevenn==0.9.3",
     "torch==2.2.1",
-    "typing-extensions==4.12.2",
 ]
 
 [project.scripts]

src/atomate2/ase/__init__.py

@@ -0,0 +1 @@
+"""Module for Atomic Simulation Environment workflows."""