Forcefield molecular dynamics and forcefield refactor

.github/workflows/testing.yml

@@ -39,8 +39,7 @@ jobs:
       - uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
-          cache: pip
-          cache-dependency-path: pyproject.toml
+
 
       - name: Install dependencies
         # ERROR: Cannot install atomate2 and atomate2[strict,tests]==0.0.1 because these package versions have conflicting dependencies.

pyproject.toml

@@ -50,9 +50,10 @@ defects = [
 ]
 forcefields = [
     "ase>=3.22.1",
+    "torch<=2.2.1", # incompatibility with dgl if newer versions are used
     "chgnet>=0.2.2",
     "mace-torch>=0.3.3",
-    "matgl>=0.9.0",
+    "matgl>=1.0.0",
     "quippy-ase>=0.9.14",
 ]
 docs = [
@@ -74,6 +75,7 @@ strict = [
     # must use >= for ase to not uninstall main branch install in CI
     # last known working commit: https://gitlab.com/ase/ase@2bab58f4e
     "ase>=3.22.1",
+    "torch==2.2.1",
     "cclib==1.8.1",
     "chgnet==0.3.5",
     "click==8.1.7",

src/atomate2/common/jobs/utils.py

@@ -40,7 +40,7 @@ def structure_to_conventional(
     structure: Structure, symprec: float = SETTINGS.SYMPREC
 ) -> Structure:
     """
-    Job hat creates a standard conventional structure.
+    Job that creates a standard conventional structure.
 
     Parameters
     ----------

src/atomate2/forcefields/__init__.py

@@ -10,4 +10,5 @@ class MLFF(Enum):  # TODO inherit from StrEnum when 3.11+
     GAP = "GAP"
     M3GNet = "M3GNet"
     CHGNet = "CHGNet"
+    Forcefield = "Forcefield"  # default placeholder option
     Nequip = "Nequip"