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Chore: remove grad from nlist linear model #4380

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merged 3 commits into from
Nov 19, 2024
Merged

Chore: remove grad from nlist linear model #4380

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63d8c28
fix: move grad after nlist calculation
anyangml Nov 19, 2024
9aa642f
fix: try fix grad
anyangml Nov 19, 2024
a66bced
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Nov 19, 2024
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4 changes: 2 additions & 2 deletions deepmd/pt/model/atomic_model/linear_atomic_model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -248,8 +248,6 @@ def forward_atomic(
the result dict, defined by the fitting net output def.
"""
nframes, nloc, nnei = nlist.shape
if self.do_grad_r() or self.do_grad_c():
extended_coord.requires_grad_(True)
extended_coord = extended_coord.view(nframes, -1, 3)
sorted_rcuts, sorted_sels = self._sort_rcuts_sels()
nlists = build_multiple_neighbor_list(
Expand All @@ -258,6 +256,8 @@ def forward_atomic(
sorted_rcuts,
sorted_sels,
)
if self.do_grad_r() or self.do_grad_c():
extended_coord.requires_grad_(True)
raw_nlists = [
nlists[get_multiple_nlist_key(rcut, sel)]
for rcut, sel in zip(self.get_model_rcuts(), self.get_model_nsels())
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