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adding cp2k/restart_aimd_ouput#140

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amcadmus merged 10 commits into
deepmodeling:develfrom
dmh1998dmh:master
Apr 28, 2021
Merged

adding cp2k/restart_aimd_ouput#140
amcadmus merged 10 commits into
deepmodeling:develfrom
dmh1998dmh:master

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@dmh1998dmh

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When a restart_aimd_output is mentioned, the first step in log file is skipped. A restarted cp2k aimd example was also added.

@amcadmus amcadmus requested a review from robinzyb April 20, 2021 03:01
@felix5572

felix5572 commented Apr 25, 2021

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Could you please add a unittest test case to test the restart flag?

I will write down the unittest and pull request to your repo soon.

@dmh1998dmh

I a pr to your repo at dmh1998dmh#1

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Codecov Report

Merging #140 (bee8521) into master (cf4c99b) will increase coverage by 0.01%.
The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #140      +/-   ##
==========================================
+ Coverage   84.36%   84.37%   +0.01%     
==========================================
  Files          28       28              
  Lines        3326     3329       +3     
==========================================
+ Hits         2806     2809       +3     
  Misses        520      520              
Impacted Files Coverage Δ
dpdata/cp2k/output.py 98.04% <100.00%> (+0.02%) ⬆️
dpdata/system.py 80.13% <100.00%> (ø)

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@amcadmus amcadmus changed the base branch from master to devel April 27, 2021 15:02
@amcadmus amcadmus merged commit aeaf1fd into deepmodeling:devel Apr 28, 2021
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6 participants