New release - Githubissues

Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

http://www.poissonboltzmann.org/

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New release #211

Closed stefdoerr closed 2 years ago

stefdoerr commented 3 years ago

Hi, I just wanted to ask if the are plans for making a new pdb2pqr release for conda, because a project of mine depends on the package. Thanks!

sobolevnrm commented 3 years ago

Hello. I prefer pip as a distribution mechanism and, frankly, can't figure out conda forge to save my life. @tsenapathi do you have time to look at this? Thanks!

tsenapathi commented 3 years ago

@sobolevnrm and @stefdoerr pdb2pqr is in the conda forge already (https://anaconda.org/conda-forge/pdb2pqr) and we have the latest release (3.1.0) there

stefdoerr commented 3 years ago

Right, I was just curious if you were planning a 3.1.1 version with the latest fixes

tsenapathi commented 3 years ago

Conda release is the same as the version in pypi. Currently, it is in 3.1.0. @sobolevnrm needs to decide on releasing of 3.1.1 version to pypi.

sobolevnrm commented 3 years ago

Ah -- got it. I will try to get going on this over the next few days. Thanks.

stefdoerr commented 3 years ago

Great, I see there is a new version now :) I'll close the issue

stefdoerr commented 2 years ago

Hi, sorry to bother about this. Do you have an ETA for the next release of PDB2PQR on conda-forge? I'd like to use the latest fixes like the RA->RU residue for my RNAs and the protonation disabling. Thanks!

sobolevnrm commented 2 years ago

I can try to do that later this week or weekend, if @intendo agrees. @tsenapathi can you help again with the conda version after I push the release? Thanks, all.

sobolevnrm commented 2 years ago

[x] Update releases file with changes
[x] Delete old change log
[x] Update version number
[x] Run tests
[x] Test RTD build

sobolevnrm commented 2 years ago

The GitHub and PyPI parts of this are done. @tsenapathi are you able to generate the conda release?

sobolevnrm commented 2 years ago

@Eo300 and @intendo -- can we get 3.3.1 integrated into the webserver? Thanks.

tsenapathi commented 2 years ago

Conda release is done!

intendo commented 2 years ago

Thank you for the Conda release? Do you happen to have the process documented?

tsenapathi commented 2 years ago

This process is automated, whenever @sobolevnrm pushed a new version tp PyPI, it automatically creates the PR for the conda-forge. Then we just review and do if there are any changes that need to be done. See https://github.com/conda-forge/pdb2pqr-feedstock for further details.

sobolevnrm commented 2 years ago

Thank you, @tsenapathi !