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Fix: Atomic stat with multi-system #4370

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merged 5 commits into from
Nov 19, 2024
+540 −2
Merged

Fix: Atomic stat with multi-system #4370

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6d4a6cd
fix: atomic stat concat, system with diff natoms
anyangml Nov 17, 2024
dee7c76
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Nov 17, 2024
3d9cca7
feat: add test case for dipole
anyangml Nov 19, 2024
5b87b7a
Merge branch 'devel' into fix/atomic-stat-multisystem
anyangml Nov 19, 2024
95c6854
chore: reduce test dataset size
anyangml Nov 19, 2024
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12 changes: 11 additions & 1 deletion deepmd/pt/utils/stat.py
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Original file line number Diff line number Diff line change
Expand Up @@ -546,7 +546,17 @@ def compute_output_stats_atomic(
]
for kk in keys
}
# shape: (nframes, nloc, ndim)
# reshape outputs [nframes, nloc * ndim] --> reshape to [nframes * nloc, 1, ndim] for concatenation
# reshape natoms [nframes, nloc] --> reshape to [nframes * nolc, 1] for concatenation
natoms = {k: [sys_v.reshape(-1, 1) for sys_v in v] for k, v in natoms.items()}
outputs = {
k: [
sys.reshape(natoms[k][sys_idx].shape[0], 1, -1)
for sys_idx, sys in enumerate(v)
]
for k, v in outputs.items()
}

merged_output = {
kk: to_numpy_array(torch.cat(outputs[kk]))
for kk in keys
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