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Add from gaussian gjf method#452

Merged
wanghan-iapcm merged 10 commits intodeepmodeling:develfrom
njzjz:read_gaussian_input
Apr 17, 2023
Merged

Add from gaussian gjf method#452
wanghan-iapcm merged 10 commits intodeepmodeling:develfrom
njzjz:read_gaussian_input

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@njzjz njzjz commented Apr 14, 2023

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@njzjz njzjz marked this pull request as draft April 14, 2023 22:00
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codecov bot commented Apr 15, 2023

Codecov Report

Patch coverage: 89.18% and project coverage change: +0.03 🎉

Comparison is base (4d9359a) 82.49% compared to head (c644fa6) 82.53%.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel     #452      +/-   ##
==========================================
+ Coverage   82.49%   82.53%   +0.03%     
==========================================
  Files          68       68              
  Lines        6193     6230      +37     
==========================================
+ Hits         5109     5142      +33     
- Misses       1084     1088       +4     
Impacted Files Coverage Δ
dpdata/gaussian/gjf.py 82.14% <87.87%> (+1.76%) ⬆️
dpdata/plugins/gaussian.py 65.30% <100.00%> (+3.08%) ⬆️

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@njzjz njzjz marked this pull request as ready for review April 15, 2023 00:50
@wanghan-iapcm wanghan-iapcm merged commit 52b6eaa into deepmodeling:devel Apr 17, 2023
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2 participants