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lmp: fix_dplr use the same type_map from pair_deepmd#2776

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wanghan-iapcm merged 15 commits intodeepmodeling:develfrom
njzjz:type_map_dplr
Sep 8, 2023
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lmp: fix_dplr use the same type_map from pair_deepmd#2776
wanghan-iapcm merged 15 commits intodeepmodeling:develfrom
njzjz:type_map_dplr

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@njzjz njzjz commented Sep 1, 2023

When pair_coeff has set LAMMPS type_map (e.g. pair_coeff * * O H), fix_dplr uses the same LAMMPS type_map (i.e. O H in this case) to map from LAMMPS types to the DP model types, considering LAMMPS types should always be the same among different commands.

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njzjz commented Sep 1, 2023

@Yi-FanLi, I am unsure whether test_pair_deepmd_lr_type_map has covered all the lines I modified.

@njzjz njzjz changed the title lmp: fix_dplr use the same type_map in pair_deepmd lmp: fix_dplr use the same type_map from pair_deepmd Sep 1, 2023
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codecov bot commented Sep 1, 2023

Codecov Report

Patch coverage: 78.18% and project coverage change: +0.02% 🎉

Comparison is base (f97b4f2) 78.72% compared to head (df7f8fd) 78.75%.
Report is 5 commits behind head on devel.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #2776      +/-   ##
==========================================
+ Coverage   78.72%   78.75%   +0.02%     
==========================================
  Files         241      242       +1     
  Lines       25610    25686      +76     
  Branches     1517     1526       +9     
==========================================
+ Hits        20162    20228      +66     
- Misses       5058     5062       +4     
- Partials      390      396       +6     
Files Changed Coverage Δ
source/api_cc/include/DeepTensor.h 87.50% <ø> (ø)
source/lmp/fix_dplr.cpp 74.36% <71.42%> (-0.23%) ⬇️
source/api_c/include/deepmd.hpp 85.80% <100.00%> (+0.11%) ⬆️
source/api_c/src/c_api.cc 80.81% <100.00%> (+0.19%) ⬆️
source/api_cc/src/DeepTensor.cc 78.54% <100.00%> (+0.15%) ⬆️
source/lmp/pair_deepmd.cpp 53.51% <100.00%> (+0.11%) ⬆️

... and 7 files with indirect coverage changes

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I reviewed this pull request. Most of them are fine. The test works as how it is designed. The only thing I want to ask is the question which I raised below.

@wanghan-iapcm wanghan-iapcm merged commit c6dea0c into deepmodeling:devel Sep 8, 2023
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3 participants