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Fix torchmd and schnet import #48

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Merged
vxfung merged 2 commits into from
Sep 19, 2023
Merged

Fix torchmd and schnet import #48

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346cbf3
Import node representation
itsgt Sep 19, 2023
29d9774
Import node_rep_one_hot for schnet
itsgt Sep 19, 2023
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4 changes: 2 additions & 2 deletions matdeeplearn/models/schnet.py
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Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@

from matdeeplearn.common.registry import registry
from matdeeplearn.models.base_model import BaseModel, conditional_grad
from matdeeplearn.preprocessor.helpers import GaussianSmearing
from matdeeplearn.preprocessor.helpers import GaussianSmearing, node_rep_one_hot

@registry.register_model("SchNet")
class SchNet(BaseModel):
Expand Down Expand Up @@ -246,4 +246,4 @@ def forward(self, data):
output["pos_grad"] = None
output["cell_grad"] = None

return output
return output
3 changes: 2 additions & 1 deletion matdeeplearn/models/torchmd_etEarly.py
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Expand Up @@ -15,6 +15,7 @@
from matdeeplearn.models.base_model import BaseModel, conditional_grad
from matdeeplearn.models.torchmd_output_modules import Scalar, EquivariantScalar
from matdeeplearn.common.registry import registry
from matdeeplearn.preprocessor.helpers import node_rep_one_hot
@registry.register_model("torchmd_etEarly")


Expand Down Expand Up @@ -411,4 +412,4 @@ def aggregate(
def update(
self, inputs: Tuple[torch.Tensor, torch.Tensor]
) -> Tuple[torch.Tensor, torch.Tensor]:
return inputs
return inputs