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add gaussian input format and driver#314

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wanghan-iapcm merged 3 commits into
deepmodeling:develfrom
njzjz:gaussian2
Jun 21, 2022
Merged

add gaussian input format and driver#314
wanghan-iapcm merged 3 commits into
deepmodeling:develfrom
njzjz:gaussian2

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@njzjz

@njzjz njzjz commented Jun 20, 2022

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follow up #145... cc @Ericwang6

Some codes are taken from dpgen. We may remove these codes from dpgen then..

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codecov-commenter commented Jun 20, 2022

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Codecov Report

Merging #314 (56fe9f9) into devel (4a7aad8) will decrease coverage by 0.33%.
The diff coverage is 68.14%.

@@            Coverage Diff             @@
##            devel     #314      +/-   ##
==========================================
- Coverage   82.11%   81.77%   -0.34%     
==========================================
  Files          63       64       +1     
  Lines        5429     5564     +135     
==========================================
+ Hits         4458     4550      +92     
- Misses        971     1014      +43     
Impacted Files Coverage Δ
dpdata/plugins/gaussian.py 62.22% <46.87%> (-37.78%) ⬇️
dpdata/gaussian/gjf.py 74.75% <74.75%> (ø)

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@wanghan-iapcm wanghan-iapcm merged commit 744bf3b into deepmodeling:devel Jun 21, 2022
@njzjz njzjz deleted the gaussian2 branch June 28, 2022 19:47
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3 participants