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Merge devel into master#395

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amcadmus merged 3 commits intodeepmodeling:masterfrom
amcadmus:master
Dec 15, 2022
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Merge devel into master#395
amcadmus merged 3 commits intodeepmodeling:masterfrom
amcadmus:master

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amcadmus and others added 3 commits December 2, 2022 17:57
add 'abacus/stru' format key

Signed-off-by: LiangWenshuo1118 <73432685+LiangWenshuo1118@users.noreply.github.com>
…deepmodeling#394)

The latest ABACUS 3.0.5 have removed the key word `ntype` in INPUT
@amcadmus amcadmus requested a review from njzjz December 15, 2022 02:12
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Codecov Report

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

Coverage data is based on head (6b1bb7e) compared to base (22b3533).
Patch coverage: 100.00% of modified lines in pull request are covered.

Additional details and impacted files
@@            Coverage Diff             @@
##           master     #395      +/-   ##
==========================================
- Coverage   82.36%   82.36%   -0.01%     
==========================================
  Files          67       67              
  Lines        5909     5903       -6     
==========================================
- Hits         4867     4862       -5     
+ Misses       1042     1041       -1     
Impacted Files Coverage Δ
dpdata/abacus/scf.py 94.29% <100.00%> (+0.28%) ⬆️

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@amcadmus amcadmus merged commit 2e148f2 into deepmodeling:master Dec 15, 2022
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5 participants