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nvnmd-v1 with 31-type chemical species#2676

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wanghan-iapcm merged 59 commits intodeepmodeling:develfrom
LiuGroupHNU:devel
Jul 21, 2023
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nvnmd-v1 with 31-type chemical species#2676
wanghan-iapcm merged 59 commits intodeepmodeling:develfrom
LiuGroupHNU:devel

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  1. Add the nvnmd-v1 with se_atten descriptor and 31-type chemical species. nvnmd-v0 is the old version with se_a descriptor and 4-type chemical species.
  2. Fix the error for map_flt_nvnmd.cpp for nvnmd-v1. An unexpected value of floor(-0.0)=-1 occurred at the index of the mapping table.
  3. Improve the documentation about runing nvnmd in bohrium.

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Conflicting files "source/tests/test_nvnmd_se_a.py" and "source/tests/test_nvnmd_utils.py" have been removed. Because the same unit tests are included in "source/tests/test_nvnmd_entrypoints.py".

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Is it possible to further reduce the size of the weight files weight_v?_cnn.npy for testing? E.g. using smaller models for tests.

@wanghan-iapcm wanghan-iapcm requested a review from njzjz July 15, 2023 15:11
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njzjz commented Jul 15, 2023

Conflicting files "source/tests/test_nvnmd_se_a.py" and "source/tests/test_nvnmd_utils.py" have been removed. Because the same unit tests are included in "source/tests/test_nvnmd_entrypoints.py".

You need to resolve conflicts in your branch.

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codecov bot commented Jul 19, 2023

Codecov Report

Patch coverage: 86.14% and project coverage change: +0.55 🎉

Comparison is base (a2995b8) 78.36% compared to head (95e79a2) 78.92%.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #2676      +/-   ##
==========================================
+ Coverage   78.36%   78.92%   +0.55%     
==========================================
  Files         235      236       +1     
  Lines       24506    25157     +651     
  Branches     1469     1477       +8     
==========================================
+ Hits        19204    19855     +651     
- Misses       4910     4912       +2     
+ Partials      392      390       -2     
Impacted Files Coverage Δ
deepmd/nvnmd/entrypoints/train.py 15.74% <0.00%> (-32.84%) ⬇️
deepmd/nvnmd/entrypoints/wrap.py 78.80% <59.35%> (-20.18%) ⬇️
deepmd/nvnmd/utils/network.py 63.70% <76.92%> (+5.12%) ⬆️
deepmd/nvnmd/utils/weight.py 87.95% <83.87%> (-6.50%) ⬇️
source/lib/src/prod_env_mat_nvnmd.cc 95.45% <84.61%> (-4.55%) ⬇️
deepmd/descriptor/se_atten.py 93.79% <85.00%> (-0.44%) ⬇️
deepmd/nvnmd/entrypoints/mapt.py 86.96% <90.04%> (+14.96%) ⬆️
deepmd/nvnmd/descriptor/se_atten.py 90.62% <90.62%> (ø)
source/op/map_flt_nvnmd.cc 98.52% <96.96%> (+2.94%) ⬆️
source/op/prod_env_mat_multi_device_nvnmd.cc 95.14% <97.00%> (+1.52%) ⬆️
... and 9 more

... and 18 files with indirect coverage changes

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@MoPinghui if your pr is ready for review, plz click the re-request bottoms besides the reviewers.

@wanghan-iapcm wanghan-iapcm merged commit 0acd815 into deepmodeling:devel Jul 21, 2023
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4 participants