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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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Override `--version` argument set by PROPKA #231

Closed Eo300 closed 2 years ago

Eo300 commented 2 years ago

Fixes #217

Because PROPKA set the --version flag alongside the fact that we import it's argparse group to our parser, I set the conflict_handler parameter to 'resolve'. This can carry the side effect of unintended overrides should we add additional arguments in the future.

Before (assuming PDB2PQR v3.2.2)

$ pdb2pqr30 --version
pdb2pqr30 3.4.0

$ python -m pdb2pqr --version
__main__.py 3.4.0

Version number displayed above was inherited from the PROPKA parser

After

$ pdb2pqr30 --version
pdb2pqr 3.2.2

$ python -m pdb2pqr --version
pdb2pqr 3.2.2
codecov-commenter commented 2 years ago

Codecov Report

Merging #231 (badaa5b) into master (9fc239c) will increase coverage by 0.00%. The diff coverage is 100.00%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master     #231   +/-   ##
=======================================
  Coverage   64.06%   64.06%           
=======================================
  Files          30       30           
  Lines        7761     7762    +1     
=======================================
+ Hits         4972     4973    +1     
  Misses       2789     2789
Impacted Files Coverage Δ
pdb2pqr/main.py 79.37% <100.00%> (+0.05%) :arrow_up:

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