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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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ENH: Set the default Indium (formal) charge to 3+ #248

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

cc @RobertaPascazio

codecov[bot] commented 2 years ago

Codecov Report

Merging #248 (269176c) into master (e3f638f) will increase coverage by 0.09%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master     #248      +/-   ##
==========================================
+ Coverage   68.22%   68.31%   +0.09%     
==========================================
  Files          51       51              
  Lines        4186     4236      +50     
  Branches      781      791      +10     
==========================================
+ Hits         2856     2894      +38     
- Misses       1162     1171       +9     
- Partials      168      171       +3
Impacted Files Coverage Δ
CAT/data_handling/mol_import.py 73.72% <100.00%> (+0.08%) :arrow_up:
CAT/attachment/edge_distance.py 68.42% <0.00%> (-3.28%) :arrow_down:
CAT/utils.py 69.64% <0.00%> (-1.78%) :arrow_down:
CAT/attachment/ligand_opt.py 82.53% <0.00%> (+1.11%) :arrow_up:
CAT/test_utils.py 82.35% <0.00%> (+1.83%) :arrow_up:
CAT/logger.py 57.14% <0.00%> (+3.29%) :arrow_up:

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