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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: Transpose the axes when returning in `get_multi_lig_center` #267

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

CC @RobertaPascazio

The axes order should be (n_mol, n_atom, 3), not (n_atom, n_mol, 3).

codecov[bot] commented 2 years ago

Codecov Report

Merging #267 (1c01c58) into master (bd416d2) will decrease coverage by 0.21%. The diff coverage is 0.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #267      +/-   ##
==========================================
- Coverage   75.46%   75.24%   -0.22%     
==========================================
  Files          66       66              
  Lines        7058     7058              
  Branches     1356     1356              
==========================================
- Hits         5326     5311      -15     
- Misses       1398     1408      +10     
- Partials      334      339       +5
Impacted Files Coverage Δ
FOX/recipes/ligands.py 55.55% <0.00%> (ø)
FOX/logger.py 83.82% <0.00%> (-8.83%) :arrow_down:
FOX/armc/package_manager.py 72.53% <0.00%> (-1.72%) :arrow_down:
FOX/armc/monte_carlo.py 77.72% <0.00%> (-1.37%) :arrow_down:
FOX/io/hdf5_utils.py 80.52% <0.00%> (-0.59%) :arrow_down:

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