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nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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ENH: Added the new `param.validation.allow_non_existent` keyword #156

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Closes https://github.com/nlesc-nano/auto-FOX/issues/153.

By default a RuntimeError will now be raised if parameters have been (explicitly) specified for non-existent atoms. Using param.validation.allow_non_existent = True will instead merely issue a warning.

codecov[bot] commented 3 years ago

Codecov Report

Merging #156 (fe7f3af) into master (a33d12a) will decrease coverage by 0.01%. The diff coverage is 70.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #156      +/-   ##
==========================================
- Coverage   70.24%   70.23%   -0.02%     
==========================================
  Files          58       58              
  Lines        5647     5677      +30     
  Branches      935      945      +10     
==========================================
+ Hits         3967     3987      +20     
- Misses       1460     1467       +7     
- Partials      220      223       +3
Impacted Files Coverage Δ
FOX/logger.py 71.64% <50.00%> (-1.09%) :arrow_down:
FOX/armc/sanitization.py 86.89% <60.00%> (-1.70%) :arrow_down:
FOX/armc/schemas.py 100.00% <100.00%> (ø)
FOX/armc/param_mapping.py 81.89% <0.00%> (-0.64%) :arrow_down:
FOX/functions/charge_utils.py 88.33% <0.00%> (+0.83%) :arrow_up:

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