Forcefield molecular dynamics and forcefield refactor

pyproject.toml

@@ -34,7 +34,7 @@ dependencies = [
     "numpy",
     "pydantic-settings>=2.0.3",
     "pydantic>=2.0.1",
-    "pymatgen>=2023.12.18",
+    "pymatgen>=2024.3.1",
 ]
 
 [project.optional-dependencies]
@@ -48,7 +48,7 @@ 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/phonons.py

@@ -153,11 +153,13 @@ def generate_phonon_displacements(
         "of the symmetry of the structure and thus will be removed now.",
         stacklevel=1,
     )
-    cell = get_phonopy_structure(
+
+    # Note that `remove_site_property` returns None
+    if "magmom" in structure.site_properties:
         structure.remove_site_property(property_name="magmom")
-        if "magmom" in structure.site_properties
-        else structure
-    )
+
+    cell = get_phonopy_structure(structure)
+
     factor = get_factor(code)
 
     # a bit of code repetition here as I currently

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

@@ -10,3 +10,4 @@ class MLFF(Enum):  # TODO inherit from StrEnum when 3.11+
     GAP = "GAP"
     M3GNet = "M3GNet"
     CHGNet = "CHGNet"
+    Forcefield = "Forcefield"  # default placeholder option