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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: Improve the optimized geometries of linear ligands #238

Closed BvB93 closed 2 years ago

codecov[bot] commented 2 years ago

Codecov Report

Merging #238 (2384e03) into master (9d41134) will increase coverage by 1.56%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #238      +/-   ##
==========================================
+ Coverage   66.46%   68.02%   +1.56%     
==========================================
  Files          50       50              
  Lines        4082     4091       +9     
  Branches      743      765      +22     
==========================================
+ Hits         2713     2783      +70     
+ Misses       1197     1149      -48     
+ Partials      172      159      -13
Impacted Files Coverage Δ
CAT/attachment/ligand_opt.py 81.41% <100.00%> (+0.89%) :arrow_up:
CAT/attachment/mol_split_cm.py 89.60% <0.00%> (+0.25%) :arrow_up:
CAT/jobs.py 15.78% <0.00%> (+0.40%) :arrow_up:
CAT/data_handling/validate_ff.py 25.42% <0.00%> (+1.69%) :arrow_up:
CAT/data_handling/validation_schemas.py 90.56% <0.00%> (+2.83%) :arrow_up:
CAT/frozen_settings.py 67.79% <0.00%> (+3.38%) :arrow_up:
CAT/data_handling/str_to_func.py 88.63% <0.00%> (+4.54%) :arrow_up:
CAT/attachment/remove_atoms_cm.py 85.00% <0.00%> (+5.00%) :arrow_up:
CAT/workflows/workflow.py 75.75% <0.00%> (+6.93%) :arrow_up:
... and 4 more

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