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nlesc-nano / nano-CAT

A collection of tools for the analysis of nanocrystals.
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ENH: Add the `r_max` parameter to the `dissociate_bulk` recipe #74

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

The new r_max parameter allows one the specify a maximum to-be explored radius in search for X-Y pairs.

Use of this option is recommended when k cannot be used reliably, i.e. in situation wherein not every single atom X is surrounded by >= k atoms Y.

codecov[bot] commented 3 years ago

Codecov Report

Merging #74 (3cb14db) into master (77d217f) will increase coverage by 0.70%. The diff coverage is 94.11%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #74      +/-   ##
==========================================
+ Coverage   35.96%   36.66%   +0.70%     
==========================================
  Files          32       32              
  Lines        2208     2234      +26     
==========================================
+ Hits          794      819      +25     
- Misses       1414     1415       +1
Impacted Files Coverage Δ
nanoCAT/recipes/dissociation.py 85.15% <94.11%> (+2.80%) :arrow_up:

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