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fix: don't distinguish nlist types in high model interfaces #4386

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merged 2 commits into from
Nov 21, 2024
Merged

fix: don't distinguish nlist types in high model interfaces #4386

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b9f640b
fix: don't distinguish nlist types in high model interfaces
njzjz Nov 20, 2024
d3e244b
True, not False
njzjz Nov 20, 2024
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4 changes: 3 additions & 1 deletion deepmd/dpmodel/model/make_model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -108,7 +108,9 @@ def model_call_from_call_lower(
nloc,
rcut,
sel,
distinguish_types=not mixed_types,
# types will be distinguished in the lower interface,
# so it doesn't need to be distinguished here
distinguish_types=False,
)
extended_coord = extended_coord.reshape(nframes, -1, 3)
model_predict_lower = call_lower(
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4 changes: 3 additions & 1 deletion deepmd/jax/jax2tf/make_model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -90,7 +90,9 @@ def model_call_from_call_lower(
nloc,
rcut,
sel,
distinguish_types=not mixed_types,
# types will be distinguished in the lower interface,
# so it doesn't need to be distinguished here
distinguish_types=False,
)
extended_coord = extended_coord.reshape(nframes, -1, 3)
model_predict_lower = call_lower(
Expand Down
4 changes: 3 additions & 1 deletion deepmd/pt/model/model/make_model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -175,7 +175,9 @@ def forward_common(
atype,
self.get_rcut(),
self.get_sel(),
mixed_types=self.mixed_types(),
# types will be distinguished in the lower interface,
# so it doesn't need to be distinguished here
mixed_types=True,
box=bb,
)
model_predict_lower = self.forward_common_lower(
Expand Down