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Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
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Check and return exit code if CRITICAL error #227

Closed Eo300 closed 2 years ago

Eo300 commented 2 years ago

Fixes #223

Other changes:

codecov-commenter commented 2 years ago

Codecov Report

Merging #227 (2142b5c) into master (7e28bb8) will increase coverage by 0.02%. The diff coverage is 44.44%.

:exclamation: Current head 2142b5c differs from pull request most recent head cae998a. Consider uploading reports for the commit cae998a to get more accurate results Impacted file tree graph

@@            Coverage Diff             @@
##           master     #227      +/-   ##
==========================================
+ Coverage   64.03%   64.05%   +0.02%     
==========================================
  Files          30       30              
  Lines        7763     7762       -1     
==========================================
+ Hits         4971     4972       +1     
+ Misses       2792     2790       -2
Impacted Files Coverage Δ
pdb2pqr/__main__.py 0.00% <0.00%> (ø)
pdb2pqr/__init__.py 88.88% <50.00%> (+16.16%) :arrow_up:
pdb2pqr/main.py 79.09% <50.00%> (-0.40%) :arrow_down:
pdb2pqr/_version.py 100.00% <100.00%> (ø)

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