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feat: support atomic virials #14

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feat: support atomic virials #14

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cb7e05e
feat: support atomic virials
njzjz Sep 19, 2024
9b58b2a
fix shape issue
njzjz Sep 19, 2024
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9 changes: 8 additions & 1 deletion deepmd_mace/mace.py
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Original file line number Diff line number Diff line change
Expand Up @@ -15,6 +15,7 @@
BaseModel,
)
from deepmd.pt.model.model.transform_output import (
atomic_virial_corr,
communicate_extended_output,
)
from deepmd.pt.utils.nlist import (
Expand Down Expand Up @@ -564,7 +565,7 @@ def forward_lower_common(
mapping: Optional[torch.Tensor] = None,
fparam: Optional[torch.Tensor] = None,
aparam: Optional[torch.Tensor] = None,
do_atomic_virial: bool = False, # noqa: ARG002
do_atomic_virial: bool = False,
comm_dict: Optional[dict[str, torch.Tensor]] = None,
) -> dict[str, torch.Tensor]:
"""Forward lower common pass of the model.
Expand Down Expand Up @@ -714,6 +715,12 @@ def forward_lower_common(
) @ extended_coord_ff.unsqueeze(-2).to(
extended_coord_.dtype,
)
if do_atomic_virial:
extended_virial_corr = atomic_virial_corr(
extended_coord_ff.unsqueeze(0),
atom_energy.view(1, nloc, 1),
)
atomic_virial = atomic_virial + extended_virial_corr
force = force.view(1, nall, 3).to(extended_coord_.dtype)
virial = (
torch.sum(atomic_virial, dim=0).view(1, 9).to(extended_coord_.dtype)
Expand Down
2 changes: 2 additions & 0 deletions tests/test_model.py
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Expand Up @@ -270,6 +270,7 @@ def test_forward(self) -> None:
"box": cell,
"aparam": aparam,
"fparam": fparam,
"do_atomic_virial": True,
}
if test_spin:
input_dict["spin"] = spin
Expand All @@ -282,6 +283,7 @@ def test_forward(self) -> None:
"aparam": aparam,
"fparam": fparam,
"mapping": mapping_large,
"do_atomic_virial": True,
}
if test_spin:
input_dict_lower["extended_spin"] = spin_ext
Expand Down