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nlesc-nano / nano-CAT

A collection of tools for the analysis of nanocrystals.
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ENH: Specify bounds for the to-be optimized ligand vector when computing cone angles #120

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

The reduction in size of the optimization space seems to improve the final cone angles a bit.

codecov[bot] commented 2 years ago

Codecov Report

Merging #120 (f4145e7) into master (9344186) will decrease coverage by 0.01%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #120      +/-   ##
==========================================
- Coverage   53.80%   53.79%   -0.02%     
==========================================
  Files          36       36              
  Lines        2888     2887       -1     
==========================================
- Hits         1554     1553       -1     
  Misses       1334     1334
Impacted Files Coverage Δ
nanoCAT/cone_angle.py 94.11% <100.00%> (-0.09%) :arrow_down:

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