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nlesc-nano / nano-CAT

A collection of tools for the analysis of nanocrystals.
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ENH: Add a recipe for removing `XY` fragments from the bulk of a molecule #73

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

This PR adds a new recipe for removing XY fragments from the bulk of a molecule.

codecov[bot] commented 3 years ago

Codecov Report

Merging #73 (7f07362) into master (131159b) will increase coverage by 1.17%. The diff coverage is 85.91%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #73      +/-   ##
==========================================
+ Coverage   34.78%   35.96%   +1.17%     
==========================================
  Files          31       32       +1     
  Lines        2153     2208      +55     
==========================================
+ Hits          749      794      +45     
- Misses       1404     1414      +10
Impacted Files Coverage Δ
nanoCAT/recipes/bulk.py 92.30% <ø> (ø)
nanoCAT/recipes/cdft_utils.py 58.06% <ø> (ø)
nanoCAT/recipes/charges.py 28.94% <ø> (ø)
nanoCAT/recipes/coordination_number.py 100.00% <ø> (ø)
nanoCAT/recipes/entropy.py 34.78% <ø> (ø)
nanoCAT/recipes/mark_surface.py 96.29% <ø> (ø)
nanoCAT/recipes/mol_filter.py 52.94% <ø> (ø)
nanoCAT/recipes/multi_lig_job.py 21.01% <ø> (ø)
nanoCAT/recipes/dissociation.py 82.35% <85.71%> (ø)
nanoCAT/recipes/__init__.py 100.00% <100.00%> (ø)
... and 1 more

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