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Add torchani models (prebuild only) #163

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Add torchani models (prebuild only) #163

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cb89071
Add torchani models (prebuild only)
PythonFZ Jul 31, 2023
03ecb46
merge main
PythonFZ Aug 1, 2023
5591277
Merge branch 'main' into torchani
PythonFZ Aug 2, 2023
9cfddc4
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Aug 2, 2023
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12 changes: 11 additions & 1 deletion ipsuite/models/__init__.pyi
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Original file line number Diff line number Diff line change
Expand Up @@ -4,5 +4,15 @@ from .ensemble import EnsembleModel
from .gap import GAP
from .mace_model import MACE
from .nequip import Nequip
from .torchani import TorchAni

__all__ = ["MLModel", "EnsembleModel", "GAP", "Nequip", "MACE", "Apax", "ApaxEnsemble"]
__all__ = [
"MLModel",
"EnsembleModel",
"GAP",
"Nequip",
"MACE",
"Apax",
"ApaxEnsemble",
"TorchAni",
]
23 changes: 23 additions & 0 deletions ipsuite/models/torchani.py
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Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
import ase.calculators.calculator
import torchani
import zntrack

from ipsuite.models import MLModel

_models = {
"ANI2x": torchani.models.ANI2x,
"ANI1ccx": torchani.models.ANI1ccx,
"ANI1x": torchani.models.ANI1x,
}


class TorchAni(MLModel):
"""TorchAni model implementation."""

model_name: str = zntrack.zn.params("ANI2x")

def run(self) -> None:
pass

def get_calculator(self, **kwargs) -> ase.calculators.calculator.Calculator:
return _models[self.model_name].ase()
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