logsdail / carmm

Scripts for creation, manipulation and analysis of geometric and electronic structure of molecular models
GNU General Public License v3.0
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React aims HAWK-AMD #79

Closed GabrielBram closed 2 years ago

GabrielBram commented 2 years ago

Adds the HAWK AMD to the HPC list for reactaims.

codecov[bot] commented 2 years ago

Codecov Report

Merging #79 (71d105c) into master (18c82dc) will increase coverage by 0.03%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master      #79      +/-   ##
==========================================
+ Coverage   83.55%   83.59%   +0.03%     
==========================================
  Files          63       63              
  Lines        2481     2487       +6     
==========================================
+ Hits         2073     2079       +6     
  Misses        408      408              
Flag Coverage Δ
unittests 83.59% <100.00%> (+0.03%) :arrow_up:

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Impacted Files Coverage Δ
carmm/run/aims_path.py 100.00% <100.00%> (ø)
carmm/analyse/vibrations.py 100.00% <0.00%> (ø)
examples/analyse_vib_analysis.py 100.00% <0.00%> (ø)

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ikowalec commented 2 years ago

@GabrielBram Can you update the CI test in examples also? Edit examples/run_aims.py and use the new hawk-amd keyword in test and assertion

ikowalec commented 2 years ago

I will merge and cover this on my end with the AWS changes