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from __future__ import annotations
from pathlib import Path
import yaml
from mattersim.forcefield import MatterSimCalculator
from mlip_arena.models.utils import get_freer_device
with open(Path(__file__).parents[1] / "registry.yaml", encoding="utf-8") as f:
REGISTRY = yaml.safe_load(f)
class MatterSim(MatterSimCalculator):
def __init__(
self,
checkpoint=REGISTRY["MatterSim"]["checkpoint"],
device=None,
**kwargs,
):
super().__init__(
load_path=checkpoint, device=str(device or get_freer_device()), **kwargs
)
def get_potential_energy(self, atoms=None, force_consistent=False):
return float(
super().get_potential_energy(
atoms=atoms,
force_consistent=force_consistent,
)
) # mattersim return numpy float instead of python float
def __getstate__(self):
state = self.__dict__.copy()
# BUG: remove unpicklizable potential
state.pop("potential", None)
return state
# def calculate(
# self,
# atoms: Atoms | None = None,
# properties: list | None = None,
# system_changes: list | None = None,
# ):
# super().calculate(atoms, properties, system_changes)
# # convert unpicklizable atoms back to picklizable atoms to avoid prefect pickling error
# if isinstance(self.atoms, MSONAtoms):
# atoms = self.atoms.copy()
# strucutre = AseAtomsAdaptor().get_structure(atoms)
# self.atoms = AseAtomsAdaptor().get_atoms(strucutre, msonable=False)
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