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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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BUG: Fixed an issue wherein the mean pair-density was computed using lattice vectors in non-periodic calculations #229

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

MultiMolecule(...).lattice will now only be used for aforementioned purpose for periodic calculations.

codecov[bot] commented 3 years ago

Codecov Report

Merging #229 (6a6ce10) into master (d0da2fa) will decrease coverage by 0.04%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #229      +/-   ##
==========================================
- Coverage   76.54%   76.49%   -0.05%     
==========================================
  Files          63       63              
  Lines        6604     6603       -1     
  Branches     1155     1154       -1     
==========================================
- Hits         5055     5051       -4     
- Misses       1249     1251       +2     
- Partials      300      301       +1
Impacted Files Coverage Δ
FOX/classes/multi_mol.py 76.43% <100.00%> (-0.04%) :arrow_down:
FOX/armc/armc_pt.py 85.00% <0.00%> (-2.50%) :arrow_down:

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