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nlesc-nano / CAT

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
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TST,ENH: Add a function for checking if the coordinates of two molecules are equal within a given tolerance #243

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

CAT.test_utils.assert_mol_allclose automatically takes care of translations, rotations and atomic ordering.

codecov[bot] commented 2 years ago

Codecov Report

Merging #243 (9eadb9a) into master (aa27dcd) will decrease coverage by 0.11%. The diff coverage is 58.82%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #243      +/-   ##
==========================================
- Coverage   67.99%   67.88%   -0.12%     
==========================================
  Files          50       51       +1     
  Lines        4109     4160      +51     
  Branches      770      777       +7     
==========================================
+ Hits         2794     2824      +30     
- Misses       1154     1169      +15     
- Partials      161      167       +6
Impacted Files Coverage Δ
CAT/test_utils.py 58.82% <58.82%> (ø)

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