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Add plugin for GROMACS#1160

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amcadmus merged 11 commits intodeepmodeling:develfrom
Ericwang6:gromacs
Sep 21, 2021
Merged

Add plugin for GROMACS#1160
amcadmus merged 11 commits intodeepmodeling:develfrom
Ericwang6:gromacs

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@Ericwang6
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  1. Add plugin for gromacs, and relevant document and examples
  2. Upgrade source/3rdparty/json.hpp to version 3.9.1

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codecov-commenter commented Sep 19, 2021

Codecov Report

Merging #1160 (a00b155) into devel (077df3d) will decrease coverage by 11.38%.
The diff coverage is n/a.

❗ Current head a00b155 differs from pull request most recent head 127c782. Consider uploading reports for the commit 127c782 to get more accurate results
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@@             Coverage Diff             @@
##            devel    #1160       +/-   ##
===========================================
- Coverage   75.66%   64.28%   -11.39%     
===========================================
  Files          89        5       -84     
  Lines        7048       14     -7034     
===========================================
- Hits         5333        9     -5324     
+ Misses       1715        5     -1710     
Impacted Files Coverage Δ
deepmd/cluster/__init__.py
source/op/_prod_virial_se_a_grad.py
source/op/_soft_min_virial_grad.py
deepmd/fit/dipole.py
deepmd/utils/neighbor_stat.py
deepmd/op/__init__.py
deepmd/utils/errors.py
deepmd/entrypoints/config.py
deepmd/calculator.py
source/op/_prod_virial_grad.py
... and 74 more

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@Ericwang6
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@amcadmus @njzjz I have refactored the gmx plugin code in order to compile it along with deepmd-kit. And also I have upgraded json.hpp to 3.9.1. I have closed the previous pr #1155 since it was too large to be tracked, and we may work on this pr instead. FYI @AnguseZhang @TablewareBox

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Looks good to me!

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njzjz commented Sep 20, 2021

image

These two paragraphs are inconsistent

@amcadmus amcadmus requested a review from njzjz September 21, 2021 01:24
@Ericwang6
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@AnguseZhang @TablewareBox Give a quick review?

@amcadmus amcadmus merged commit 5b0ff59 into deepmodeling:devel Sep 21, 2021
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4 participants