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fix: skip cell_type if from_poscar is True in init_bulk #930

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merged 2 commits into from
Sep 2, 2022

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HuangJiameng
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  • skip cell_type if from_poscar is True
  • use from_poscar = jdata.get('from_poscar', False) to get from_poscar

- skip cell_type if from_poscar is True
- use from_poscar = jdata.get('from_poscar', False) to get from_poscar
elements and super_cell should be read
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codecov-commenter commented Aug 31, 2022

Codecov Report

Merging #930 (ae36f72) into devel (4cb8550) will decrease coverage by 0.07%.
The diff coverage is 66.66%.

@@            Coverage Diff             @@
##            devel     #930      +/-   ##
==========================================
- Coverage   38.21%   38.13%   -0.08%     
==========================================
  Files          99       99              
  Lines       17819    17879      +60     
==========================================
+ Hits         6809     6819      +10     
- Misses      11010    11060      +50     
Impacted Files Coverage Δ
dpgen/data/gen.py 47.87% <66.66%> (-0.01%) ⬇️
dpgen/generator/lib/lammps.py 61.07% <0.00%> (-11.52%) ⬇️
dpgen/dispatcher/AWS.py 25.26% <0.00%> (-2.87%) ⬇️
dpgen/data/surf.py 66.46% <0.00%> (-0.87%) ⬇️
dpgen/generator/run.py 61.92% <0.00%> (-0.22%) ⬇️
dpgen/generator/arginfo.py 100.00% <0.00%> (ø)

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@AnguseZhang
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@HuangJiameng Please run an e2e test.

@HuangJiameng
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@HuangJiameng Please run an e2e test.

Done

@wanghan-iapcm wanghan-iapcm merged commit 1f4f1e3 into deepmodeling:devel Sep 2, 2022
@HuangJiameng HuangJiameng deleted the fix_init_bulk branch September 26, 2022 08:22
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4 participants