Forcefield molecular dynamics and forcefield refactor

pyproject.toml

@@ -52,7 +52,7 @@ forcefields = [
     "ase>=3.22.1",
     "chgnet>=0.2.2",
     "mace-torch>=0.3.3",
-    "matgl>=0.9.0",
+    "matgl>=1.0.0",
     "quippy-ase>=0.9.14",
 ]
 docs = [

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"