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Improve support for ASE's io library#238

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wanghan-iapcm merged 6 commits into
deepmodeling:develfrom
exalearn:asefmt
Jan 15, 2022
Merged

Improve support for ASE's io library#238
wanghan-iapcm merged 6 commits into
deepmodeling:develfrom
exalearn:asefmt

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@WardLT

@WardLT WardLT commented Jan 14, 2022

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  1. Changes keyword argument in from_muliti_systems for file format from fmt to ase_fmt to not collide with the keyword argument name used in MultiSystems.from_file.
  2. Adds documentation to the main README and ASE plugin class

Fixes #224

wanghan-iapcm and others added 6 commits November 15, 2021 07:45
Merge recent development on devel into master
1. Changes keyword argument in `from_multii_systems` for
file format from `fmt` to `ase_fmt` to not collide with the
keyword argument name used in `MultiSystems.from_file`.
2. Adds documentation to the main README and ASE plugin class
@WardLT WardLT changed the base branch from master to devel January 14, 2022 11:48
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codecov-commenter commented Jan 15, 2022

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Codecov Report

Merging #238 (e534394) into devel (a2d13e6) will increase coverage by 0.79%.
The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##            devel     #238      +/-   ##
==========================================
+ Coverage   82.04%   82.83%   +0.79%     
==========================================
  Files          58       58              
  Lines        5034     5266     +232     
==========================================
+ Hits         4130     4362     +232     
  Misses        904      904              
Impacted Files Coverage Δ
dpdata/plugins/ase.py 65.45% <100.00%> (ø)
dpdata/cp2k/output.py 99.45% <0.00%> (+1.74%) ⬆️
dpdata/rdkit/sanitize.py 55.10% <0.00%> (+11.39%) ⬆️

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@wanghan-iapcm wanghan-iapcm merged commit 25acc84 into deepmodeling:devel Jan 15, 2022
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4 participants