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dpdata driver <--> ase calculator#302

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wanghan-iapcm merged 3 commits into
deepmodeling:develfrom
njzjz:ase_driver
Jun 11, 2022
Merged

dpdata driver <--> ase calculator#302
wanghan-iapcm merged 3 commits into
deepmodeling:develfrom
njzjz:ase_driver

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@njzjz

@njzjz njzjz commented Jun 9, 2022

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This commit adds the ability to convert between dpdata driver and ase calculator.

  • add a dpdata driver called ASEDriver
  • add a ASE calculator called DPDataCalculator

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codecov-commenter commented Jun 9, 2022

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Codecov Report

Merging #302 (31dfbaa) into devel (31552db) will increase coverage by 0.11%.
The diff coverage is 93.87%.

@@            Coverage Diff             @@
##            devel     #302      +/-   ##
==========================================
+ Coverage   81.56%   81.67%   +0.11%     
==========================================
  Files          62       63       +1     
  Lines        5257     5305      +48     
==========================================
+ Hits         4288     4333      +45     
- Misses        969      972       +3     
Impacted Files Coverage Δ
dpdata/driver.py 86.36% <85.71%> (-0.48%) ⬇️
dpdata/ase_calculator.py 92.59% <92.59%> (ø)
dpdata/plugins/ase.py 74.32% <100.00%> (+6.52%) ⬆️

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@wanghan-iapcm wanghan-iapcm merged commit e4919ca into deepmodeling:devel Jun 11, 2022
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3 participants