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lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL
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On the fly force field #84

Closed danieleongari closed 3 years ago

danieleongari commented 3 years ago

Make FFBuilder to assemble the FF of a custom molecule, just given its CifData with charges.

The idea is that one can take a molecule, submit it to the MultistageDdec wc and get a CifData he can use for classical simulation with:

We want to build maybe a library of non-conventional molecules we can use.

I'll start implementing it in the SinglecompWidomWorkChain, and then maybe also to the other workchains.

codecov-commenter commented 3 years ago

Codecov Report

Merging #84 (aeeaa3d) into develop (526b120) will decrease coverage by 0.67%. The diff coverage is 16.66%.

Impacted file tree graph

@@             Coverage Diff             @@
##           develop      #84      +/-   ##
===========================================
- Coverage    76.40%   75.72%   -0.68%     
===========================================
  Files           33       33              
  Lines         2530     2558      +28     
===========================================
+ Hits          1933     1937       +4     
- Misses         597      621      +24
Impacted Files Coverage Δ
aiida_lsmo/workchains/singlecomp_widom.py 27.02% <0.00%> (-1.28%) :arrow_down:
aiida_lsmo/calcfunctions/ff_builder_module.py 79.14% <20.83%> (-8.67%) :arrow_down:

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