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model_devi: add support for pimd #1366

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merged 69 commits into from
Nov 2, 2023
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@Yi-FanLi Yi-FanLi commented Oct 28, 2023

Add support for LAMMPS's fix pimd/langevin in model deviation tasks.

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codecov bot commented Oct 28, 2023

Codecov Report

Attention: 22 lines in your changes are missing coverage. Please review.

Comparison is base (3da2472) 48.49% compared to head (764857f) 48.97%.

❗ Current head 764857f differs from pull request most recent head 569323b. Consider uploading reports for the commit 569323b to get more accurate results

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #1366      +/-   ##
==========================================
+ Coverage   48.49%   48.97%   +0.48%     
==========================================
  Files          83       83              
  Lines       14704    14792      +88     
==========================================
+ Hits         7131     7245     +114     
+ Misses       7573     7547      -26     
Files Coverage Δ
dpgen/generator/arginfo.py 100.00% <100.00%> (ø)
dpgen/generator/run.py 69.42% <91.37%> (+1.81%) ⬆️
dpgen/generator/lib/lammps.py 74.75% <67.92%> (-0.85%) ⬇️

... and 5 files with indirect coverage changes

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dpgen/generator/run.py Outdated Show resolved Hide resolved
@Yi-FanLi Yi-FanLi changed the title [WIP] model_devi: add support for pimd model_devi: add support for pimd Oct 28, 2023
@Yi-FanLi Yi-FanLi requested a review from njzjz October 28, 2023 21:22
pre-commit-ci bot and others added 27 commits October 31, 2023 20:10
@wanghan-iapcm wanghan-iapcm merged commit 9ddef6a into deepmodeling:devel Nov 2, 2023
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3 participants