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zhubonan / aiida-castep

Interface with AiiDA to automate CASTEP calculations and preserve their provenance.
MIT License
7 stars 3 forks source link

Added spin parsing to raw_parser #20

Closed asamli closed 2 years ago

asamli commented 2 years ago

Added parsing for spins from the Mulliken analysis section

codecov[bot] commented 2 years ago

Codecov Report

Merging #20 (7b0d7a4) into dev (bc934f2) will increase coverage by 0.40%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##              dev      #20      +/-   ##
==========================================
+ Coverage   55.41%   55.81%   +0.40%     
==========================================
  Files          32       32              
  Lines        3792     3826      +34     
==========================================
+ Hits         2101     2135      +34     
  Misses       1691     1691
Impacted Files Coverage Δ
aiida_castep/parsers/castep.py 89.79% <100.00%> (+0.36%) :arrow_up:
aiida_castep/parsers/raw_parser.py 96.95% <100.00%> (+0.18%) :arrow_up:

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zhubonan commented 2 years ago

Merged, thanks!