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Reformatting MACE #307

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merged 4 commits into from
Nov 8, 2024
Merged

Reformatting MACE #307

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b991f3c
reformatting MACE
RylieWeaver Nov 7, 2024
9ca3fec
move irreps_string tool
RylieWeaver Nov 7, 2024
dce4075
Comment
RylieWeaver Nov 7, 2024
f1de52a
adjusting position accounting for batch
RylieWeaver Nov 7, 2024
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5 changes: 5 additions & 0 deletions hydragnn/models/Base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -20,6 +20,7 @@
import sys
from hydragnn.utils.distributed import get_device
from hydragnn.utils.print.print_utils import print_master
from hydragnn.utils.model.operations import get_edge_vectors_and_lengths

import inspect

Expand Down Expand Up @@ -136,6 +137,10 @@ def _init_conv(self):
self.feature_layers.append(BatchNorm(self.hidden_dim))

def _embedding(self, data):
if not hasattr(data, "edge_shifts"):
data.edge_shifts = torch.zeros(
(data.edge_index.size(1), 3), device=data.edge_index.device
)
conv_args = {"edge_index": data.edge_index.to(torch.long)}
if self.use_edge_attr:
assert (
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