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Several enhancement in gromacs engine #553

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merged 7 commits into from
Sep 26, 2021
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  1. Support upload type_file and index_file in GROMACS
  2. Support restarting from .cpt in GROMACS calculation

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codecov-commenter commented Sep 25, 2021

Codecov Report

Merging #553 (3b2d414) into devel (f2397f3) will decrease coverage by 0.03%.
The diff coverage is 44.77%.

Impacted file tree graph

@@            Coverage Diff             @@
##            devel     #553      +/-   ##
==========================================
- Coverage   33.06%   33.03%   -0.04%     
==========================================
  Files          86       86              
  Lines       14716    14737      +21     
==========================================
+ Hits         4866     4868       +2     
- Misses       9850     9869      +19     
Impacted Files Coverage Δ
dpgen/data/gen.py 51.04% <0.00%> (-0.17%) ⬇️
dpgen/dispatcher/ALI.py 0.00% <0.00%> (ø)
dpgen/generator/run.py 65.80% <40.13%> (-0.11%) ⬇️
dpgen/generator/lib/lammps.py 72.59% <87.50%> (ø)
dpgen/remote/decide_machine.py 100.00% <100.00%> (ø)

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@amcadmus amcadmus merged commit 62399d3 into deepmodeling:devel Sep 26, 2021
Cloudac7 pushed a commit to Cloudac7/dpgen that referenced this pull request Dec 1, 2021
* Add type.raw for gromacs engine

* Add restarting from .cpt in gmx calculation

* Remove catch UnboundLocalError

* Resolve conflicts
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3 participants