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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: Allow multiple values for the bulkiness latice spacing #233

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

Part of https://github.com/nlesc-nano/nano-CAT/issues/115.

Allows the optional.qd.bulkiness.d option to take both floats as well as list of floats, the latter computing the bulkiness for a range of different lattice spacing values.

codecov[bot] commented 2 years ago

Codecov Report

Merging #233 (4770cd6) into master (b678ce7) will decrease coverage by 0.00%. The diff coverage is 60.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #233      +/-   ##
==========================================
- Coverage   67.99%   67.98%   -0.01%     
==========================================
  Files          50       50              
  Lines        4078     4083       +5     
  Branches      763      763              
==========================================
+ Hits         2773     2776       +3     
- Misses       1146     1148       +2     
  Partials      159      159
Impacted Files Coverage Δ
CAT/data_handling/validation_schemas.py 90.56% <60.00%> (-1.52%) :arrow_down:

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