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BUG: Do not assume that Atom.properties.charge_float is set #122

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merged 1 commit into from
Mar 14, 2022
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@BvB93 BvB93 commented Mar 14, 2022

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@BvB93 BvB93 added the bug Something isn't working label Mar 14, 2022
@BvB93 BvB93 self-assigned this Mar 14, 2022
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codecov bot commented Mar 14, 2022

Codecov Report

Merging #122 (a97d9cc) into master (69c0149) will decrease coverage by 5.65%.
The diff coverage is 12.50%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #122      +/-   ##
==========================================
- Coverage   53.77%   48.11%   -5.66%     
==========================================
  Files          36       36              
  Lines        2890     2897       +7     
==========================================
- Hits         1554     1394     -160     
- Misses       1336     1503     +167     
Impacted Files Coverage Δ
nanoCAT/asa/md_asa.py 19.65% <12.50%> (-0.35%) ⬇️
nanoCAT/bde/bde_workflow.py 14.70% <0.00%> (-69.86%) ⬇️
nanoCAT/bde/construct_xyn.py 16.49% <0.00%> (-63.92%) ⬇️
nanoCAT/bde/dissociate_xyn.py 86.08% <0.00%> (-1.74%) ⬇️

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@BvB93 BvB93 merged commit 83bc825 into master Mar 14, 2022
@BvB93 BvB93 deleted the md_asa branch March 14, 2022 13:08
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