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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: Add the ``qd.dissociate.qd_opt`` keyword #230

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

Adds qd.dissociate.qd_opt keyword, which is used for optimizing the QD and XYn-dissociated QD in the dissociation workflow.

codecov[bot] commented 2 years ago

Codecov Report

Merging #230 (af62c7a) into master (00440b4) will decrease coverage by 0.01%. The diff coverage is n/a.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #230      +/-   ##
==========================================
- Coverage   68.15%   68.13%   -0.02%     
==========================================
  Files          50       50              
  Lines        4041     4042       +1     
  Branches      752      752              
==========================================
  Hits         2754     2754              
- Misses       1129     1130       +1     
  Partials      158      158
Impacted Files Coverage Δ
CAT/data_handling/validation_schemas.py 92.07% <ø> (ø)
CAT/jobs.py 15.81% <0.00%> (-0.09%) :arrow_down:

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