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gaussian: support PBC#397

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wanghan-iapcm merged 2 commits intodeepmodeling:develfrom
njzjz:gaussian-pbc
Dec 19, 2022
Merged

gaussian: support PBC#397
wanghan-iapcm merged 2 commits intodeepmodeling:develfrom
njzjz:gaussian-pbc

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@njzjz njzjz commented Dec 19, 2022

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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz marked this pull request as ready for review December 19, 2022 07:22
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Codecov Report

Base: 82.36% // Head: 82.36% // Decreases project coverage by -0.00% ⚠️

Coverage data is based on head (d711a18) compared to base (b4a82a3).
Patch coverage: 85.71% of modified lines in pull request are covered.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel     #397      +/-   ##
==========================================
- Coverage   82.36%   82.36%   -0.01%     
==========================================
  Files          67       67              
  Lines        5903     5919      +16     
==========================================
+ Hits         4862     4875      +13     
- Misses       1041     1044       +3     
Impacted Files Coverage Δ
dpdata/gaussian/gjf.py 72.89% <25.00%> (-1.87%) ⬇️
dpdata/gaussian/log.py 100.00% <100.00%> (ø)

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@wanghan-iapcm wanghan-iapcm merged commit 8645b98 into deepmodeling:devel Dec 19, 2022
@njzjz njzjz deleted the gaussian-pbc branch December 19, 2022 22:09
njzjz added a commit to njzjz/dpdata that referenced this pull request Dec 21, 2022
wanghan-iapcm pushed a commit that referenced this pull request Dec 22, 2022
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3 participants