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refactor: delete relax_kspacing and md_kspacing in abacus init step #848

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merged 3 commits into from
Aug 7, 2022

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hongriTianqi
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@hongriTianqi hongriTianqi commented Aug 6, 2022

Delete relax_kspacing and md_kspacing in abacus init step, because kspacing has been added in ABACUS itself. They have different unit (one in 1/Bohr and another in 1/A), and may cause confusions.

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codecov-commenter commented Aug 6, 2022

Codecov Report

Merging #848 (8f2979f) into devel (40f66fd) will decrease coverage by 0.08%.
The diff coverage is 22.97%.

@@            Coverage Diff             @@
##            devel     #848      +/-   ##
==========================================
- Coverage   36.08%   36.00%   -0.09%     
==========================================
  Files          97       97              
  Lines       17169    17283     +114     
==========================================
+ Hits         6196     6223      +27     
- Misses      10973    11060      +87     
Impacted Files Coverage Δ
dpgen/data/gen.py 47.64% <22.97%> (-0.84%) ⬇️
dpgen/generator/lib/make_calypso.py 70.06% <0.00%> (-7.46%) ⬇️
dpgen/generator/run.py 62.55% <0.00%> (-0.56%) ⬇️
dpgen/generator/lib/run_calypso.py 10.00% <0.00%> (ø)
dpgen/generator/lib/calypso_run_opt.py 0.00% <0.00%> (ø)
dpgen/generator/lib/calypso_check_outcar.py 0.00% <0.00%> (ø)
dpgen/generator/lib/calypso_run_model_devi.py 0.00% <0.00%> (ø)
dpgen/generator/arginfo.py 99.25% <0.00%> (+0.05%) ⬆️
dpgen/generator/lib/abacus_scf.py 86.41% <0.00%> (+0.34%) ⬆️
dpgen/generator/lib/parse_calypso.py 84.84% <0.00%> (+0.47%) ⬆️

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@wanghan-iapcm wanghan-iapcm merged commit b40e54b into deepmodeling:devel Aug 7, 2022
hongriTianqi added a commit to hongriTianqi/dpgen that referenced this pull request Aug 7, 2022
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3 participants