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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BUG: Do not directly rely on PLAMS for obtaining the Boost `ArgumentError` type #279

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

Fixes a failure with the PLAMS master branch

codecov[bot] commented 2 years ago

Codecov Report

Merging #279 (241cdee) into master (6c7e337) will increase coverage by 2.62%. The diff coverage is 84.61%.

@@            Coverage Diff             @@
##           master     #279      +/-   ##
==========================================
+ Coverage   72.43%   75.06%   +2.62%     
==========================================
  Files          66       66              
  Lines        7104     7107       +3     
  Branches     1363     1364       +1     
==========================================
+ Hits         5146     5335     +189     
+ Misses       1634     1434     -200     
- Partials      324      338      +14     
Impacted Files Coverage Δ
FOX/recipes/psf.py 83.87% <84.61%> (+45.91%) :arrow_up:
FOX/io/read_psf.py 80.11% <0.00%> (+0.19%) :arrow_up:
FOX/classes/multi_mol_magic.py 89.25% <0.00%> (+0.37%) :arrow_up:
FOX/properties/base.py 87.00% <0.00%> (+1.00%) :arrow_up:
FOX/functions/molecule_utils.py 95.10% <0.00%> (+1.39%) :arrow_up:
FOX/classes/multi_mol.py 73.46% <0.00%> (+2.40%) :arrow_up:
FOX/armc/armc_pt.py 87.60% <0.00%> (+2.47%) :arrow_up:
FOX/recipes/param.py 75.25% <0.00%> (+17.52%) :arrow_up:
FOX/recipes/similarity.py 100.00% <0.00%> (+67.44%) :arrow_up:

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