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add psi4/inp format#564

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wanghan-iapcm merged 5 commits intodeepmodeling:develfrom
njzjz:psi4-inp
Nov 1, 2023
Merged

add psi4/inp format#564
wanghan-iapcm merged 5 commits intodeepmodeling:develfrom
njzjz:psi4-inp

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@njzjz njzjz commented Oct 31, 2023

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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz requested a review from wanghan-iapcm October 31, 2023 20:07
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codecov bot commented Oct 31, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (4536aa6) 82.81% compared to head (d2ecfba) 82.84%.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel     #564      +/-   ##
==========================================
+ Coverage   82.81%   82.84%   +0.02%     
==========================================
  Files          73       74       +1     
  Lines        6580     6591      +11     
==========================================
+ Hits         5449     5460      +11     
  Misses       1131     1131              
Files Coverage Δ
dpdata/plugins/psi4.py 100.00% <100.00%> (ø)
dpdata/psi4/input.py 100.00% <100.00%> (ø)

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@wanghan-iapcm wanghan-iapcm merged commit 94741be into deepmodeling:devel Nov 1, 2023
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2 participants