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lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL
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Adapt simannealing o2 #91

Closed mpougin closed 3 years ago

mpougin commented 3 years ago

Correct bug in get_molecule_from_restart_file calcfunction in the aiida_lsmo.workchains.sim_annealing workchain. When used for molecules where dummy atoms are included in the forcefield, the calcfunction gives an error as the dummies are not cut out in the extracted positions list. I added a test to check if calcfunction correctly creates a cif from a 'Restart' file for 3 N2 atoms

codecov-commenter commented 3 years ago

Codecov Report

Merging #91 (3af548a) into develop (2195780) will decrease coverage by 0.02%. The diff coverage is 100.00%.

Impacted file tree graph

@@             Coverage Diff             @@
##           develop      #91      +/-   ##
===========================================
- Coverage    76.40%   76.37%   -0.03%     
===========================================
  Files           33       33              
  Lines         2530     2527       -3     
===========================================
- Hits          1933     1930       -3     
  Misses         597      597
Impacted Files Coverage Δ
aiida_lsmo/workchains/sim_annealing.py 96.00% <100.00%> (-0.10%) :arrow_down:

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