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lmp: let fparam_do_compute not execute by default #2819

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merged 1 commit into from
Sep 15, 2023

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Yi-FanLi
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@Yi-FanLi Yi-FanLi commented Sep 14, 2023

One should set the variable do_compute in pair_deepmd.cpp false by default, so that fparam can be used correctly. The current version will trigger the error

error->all(
FLERR,
"fparam and fparam_from_compute should NOT be set simultaneously");
unexpectedly.

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codecov bot commented Sep 14, 2023

Codecov Report

Patch coverage: 100.00% and project coverage change: -0.04% ⚠️

Comparison is base (7da9aaf) 75.52% compared to head (ce6e110) 75.49%.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #2819      +/-   ##
==========================================
- Coverage   75.52%   75.49%   -0.04%     
==========================================
  Files         242      242              
  Lines       24162    24163       +1     
  Branches     1533     1533              
==========================================
- Hits        18249    18241       -8     
- Misses       4997     5006       +9     
  Partials      916      916              
Files Changed Coverage Δ
source/lmp/pair_deepmd.cpp 53.20% <100.00%> (-1.02%) ⬇️

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@wanghan-iapcm wanghan-iapcm merged commit 1a4a7ca into deepmodeling:devel Sep 15, 2023
34 checks passed
@Yi-FanLi Yi-FanLi deleted the fparam_do_compute branch September 15, 2023 19:57
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3 participants