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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: Expose a keyword for the BDE XYn-preoptimization #227

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

Enables or disables an (AMS-based) preoptimization of the XYn fragment at the UFF level of theory.

codecov[bot] commented 2 years ago

Codecov Report

Merging #227 (f9c6238) into master (04c1e6f) will not change coverage. The diff coverage is 0.00%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master     #227   +/-   ##
=======================================
  Coverage   68.15%   68.15%           
=======================================
  Files          50       50           
  Lines        4041     4041           
  Branches      752      752           
=======================================
  Hits         2754     2754           
  Misses       1129     1129           
  Partials      158      158
Impacted Files Coverage Δ
CAT/data_handling/validation_schemas.py 92.07% <ø> (ø)
CAT/workflows/workflow.py 75.47% <0.00%> (ø)

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