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Amber/sqm and Gromacs/gro Enhancement#198

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amcadmus merged 39 commits into
deepmodeling:develfrom
Ericwang6:devel
Sep 12, 2021
Merged

Amber/sqm and Gromacs/gro Enhancement#198
amcadmus merged 39 commits into
deepmodeling:develfrom
Ericwang6:devel

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@Ericwang6

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  1. Add more flexibility in controlling residue name in gromacs/gro
  2. Support read sqm/out with forces
  3. Add plugin for sqm/in format

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codecov-commenter commented Sep 11, 2021

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Codecov Report

Merging #198 (4317f06) into devel (1a62714) will increase coverage by 0.17%.
The diff coverage is 98.57%.

Impacted file tree graph

@@            Coverage Diff             @@
##            devel     #198      +/-   ##
==========================================
+ Coverage   81.37%   81.54%   +0.17%     
==========================================
  Files          54       54              
  Lines        4563     4639      +76     
==========================================
+ Hits         3713     3783      +70     
- Misses        850      856       +6     
Impacted Files Coverage Δ
dpdata/amber/sqm.py 98.78% <98.11%> (-1.22%) ⬇️
dpdata/gromacs/gro.py 98.78% <100.00%> (+0.03%) ⬆️
dpdata/plugins/amber.py 85.71% <100.00%> (+4.23%) ⬆️
dpdata/plugins/gromacs.py 95.00% <100.00%> (ø)
dpdata/plugins/rdkit.py 80.64% <0.00%> (ø)
dpdata/plugins/ase.py 65.45% <0.00%> (+19.30%) ⬆️

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@amcadmus amcadmus requested a review from njzjz September 12, 2021 07:16
@amcadmus amcadmus merged commit 7232d7d into deepmodeling:devel Sep 12, 2021
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4 participants