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nlesc-nano / nano-CAT

A collection of tools for the analysis of nanocrystals.
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TST: Add more tests for the BDE workflow #112

Closed BvB93 closed 2 years ago

codecov[bot] commented 2 years ago

Codecov Report

Merging #112 (6d31379) into master (7c3b442) will increase coverage by 9.85%. The diff coverage is 71.42%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #112      +/-   ##
==========================================
+ Coverage   41.64%   51.50%   +9.85%     
==========================================
  Files          35       35              
  Lines        2778     2798      +20     
==========================================
+ Hits         1157     1441     +284     
+ Misses       1621     1357     -264
Impacted Files Coverage Δ
nanoCAT/bde/construct_xyn.py 80.41% <50.00%> (+63.20%) :arrow_up:
nanoCAT/bde/bde_workflow.py 62.50% <80.00%> (+47.11%) :arrow_up:
nanoCAT/ff/match_job.py 31.19% <0.00%> (+0.63%) :arrow_up:
nanoCAT/bde/dissociate_xyn.py 86.52% <0.00%> (+0.68%) :arrow_up:
nanoCAT/asa/asa_frag.py 16.66% <0.00%> (+16.66%) :arrow_up:
nanoCAT/asa/asa.py 17.43% <0.00%> (+17.43%) :arrow_up:
nanoCAT/ligand_solvation.py 17.55% <0.00%> (+17.55%) :arrow_up:
nanoCAT/asa/md_asa.py 20.00% <0.00%> (+20.00%) :arrow_up:
nanoCAT/asa/energy_gatherer.py 33.18% <0.00%> (+33.18%) :arrow_up:
... and 1 more

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