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feat(pt): support mixed-nloc LMDB batching - #5439

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littlepeachs wants to merge 20 commits into
deepmodeling:masterfrom
littlepeachs:mix_batch_0429
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feat(pt): support mixed-nloc LMDB batching#5439
littlepeachs wants to merge 20 commits into
deepmodeling:masterfrom
littlepeachs:mix_batch_0429

fix(pt): preserve energy forward charge-spin ABI

c84f9e5
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Codecov / codecov/project succeeded Jun 26, 2026 in 0s

82.30% (+0.01%) compared to c272661

View this Pull Request on Codecov

82.30% (+0.01%) compared to c272661

Details

Codecov Report

❌ Patch coverage is 83.99413% with 109 lines in your changes missing coverage. Please review.
✅ Project coverage is 82.30%. Comparing base (c272661) to head (c84f9e5).

Files with missing lines Patch % Lines
deepmd/dpmodel/utils/lmdb_data.py 63.21% 32 Missing ⚠️
deepmd/pt/utils/nlist.py 82.35% 21 Missing ⚠️
deepmd/pt/model/descriptor/dpa3.py 33.33% 18 Missing ⚠️
deepmd/pt/model/descriptor/repflows.py 80.95% 12 Missing ⚠️
deepmd/pt/model/atomic_model/dp_atomic_model.py 80.00% 6 Missing ⚠️
deepmd/dpmodel/model/ener_model.py 92.15% 4 Missing ⚠️
deepmd/pt/model/task/invar_fitting.py 88.57% 4 Missing ⚠️
deepmd/pt/train/training.py 86.20% 4 Missing ⚠️
deepmd/pt/utils/lmdb_dataset.py 93.93% 4 Missing ⚠️
deepmd/pt/model/descriptor/env_mat.py 92.59% 2 Missing ⚠️
... and 1 more
Additional details and impacted files 
@@            Coverage Diff             @@
##           master    #5439      +/-   ##
==========================================
+ Coverage   82.29%   82.30%   +0.01%     
==========================================
  Files         887      888       +1     
  Lines      100433   101076     +643     
  Branches     4060     4059       -1     
==========================================
+ Hits        82649    83189     +540     
- Misses      16320    16423     +103     
  Partials     1464     1464

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