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Fix: se_r prod_env_mat #3351

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Merged
merged 6 commits into from
Feb 28, 2024
Merged

Fix: se_r prod_env_mat #3351

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65cfb57
fix: se_r prod_env_mat
anyangml Feb 28, 2024
790e216
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 28, 2024
e8ff097
feat: add fail UTs
anyangml Feb 28, 2024
c0f2c56
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 28, 2024
df33191
fix: cuda
anyangml Feb 28, 2024
06407b2
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 28, 2024
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9 changes: 9 additions & 0 deletions deepmd/pt/utils/env_mat_stat.py
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Original file line number Diff line number Diff line change
Expand Up @@ -101,6 +101,14 @@ def iter(
dtype=env.GLOBAL_PT_FLOAT_PRECISION,
device=env.DEVICE,
)
if self.last_dim == 4:
radial_only = False
elif self.last_dim == 1:
radial_only = True
else:
raise ValueError(
"last_dim should be 1 for raial-only or 4 for full descriptor."
)
for system in data:
coord, atype, box, natoms = (
system["coord"],
Expand Down Expand Up @@ -130,6 +138,7 @@ def iter(
self.descriptor.get_rcut(),
# TODO: export rcut_smth from DescriptorBlock
self.descriptor.rcut_smth,
radial_only,
)
# reshape to nframes * nloc at the atom level,
# so nframes/mixed_type do not matter
Expand Down