Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
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PDB2PQR 3.6.0 release candidate. #345

Closed sobolevnrm closed 1 year ago

sobolevnrm commented 1 year ago

Updates binary name.

Fixes #335.

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 100.00% and no project coverage change.

Comparison is base (5e8e7fb) 65.39% compared to head (965b0bf) 65.39%.

:exclamation: Current head 965b0bf differs from pull request most recent head 77cfdea. Consider uploading reports for the commit 77cfdea to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #345 +/- ## ======================================= Coverage 65.39% 65.39% ======================================= Files 30 30 Lines 7789 7789 ======================================= Hits 5094 5094 Misses 2695 2695 ``` | [Impacted Files](https://codecov.io/gh/Electrostatics/pdb2pqr/pull/345?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Electrostatics) | Coverage Δ | | |---|---|---| | [pdb2pqr/\_version.py](https://codecov.io/gh/Electrostatics/pdb2pqr/pull/345?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Electrostatics#diff-cGRiMnBxci9fdmVyc2lvbi5weQ==) | `100.00% <100.00%> (ø)` | | Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Electrostatics). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Electrostatics)

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sobolevnrm commented 1 year ago

I don't remember if you're using SemVer for pdb2pqr. If yes, then you should probably maintain the pdb2pqr30 executable until a 4.0 release because any workflow scripts that upgrade will break. Perhaps just maintain both scripts in parallel and deprecate the pdb2pqr30 one?

Otherwise looks fine.

(Given that I am not clear about how versions are handled, I am not feeling confident to approve or request changes and will just comment.)

EDIT: I pressed the wrong button and "approved" instead of "commented" but should be fine as I don't have write access. So read it as "approve with caution".

Thanks! The new 77cfdea5e2120a168f02ed1d05f88229524a3743 should address this.