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MDAnalysis / solvation-analysis

A comprehensive tool for analyzing liquid solvation structure.
https://solvation-analysis.readthedocs.io/en/latest/
GNU General Public License v3.0
46 stars 13 forks source link

Work towards MDAKit integration #68

Closed hmacdope closed 7 months ago

hmacdope commented 2 years ago

Now that MDAKits are live to roll we should work towards registering solvation-analysis as an MDAKit!

See the blog post for more info.

@orionarcher I would be interested to know if you would prefer to just go for it or wait for 0.2.0 (and some conda packages).

AFAIK solvation-analysis already meets all the requirements listed in the white paper.

hmacdope commented 2 years ago

Ok no rush, registry not here yet.

orionarcher commented 2 years ago

I'd say let's hold off for version 0.2.0, I want to prioritize that before registering.

orbeckst commented 1 year ago

@orionarcher Can you register the kit before the UGM at the end of September? It would make for a nice show case and would really help us to demonstrate the MDAKits ecosystem.

The process is not difficult: https://mdakits.mdanalysis.org/add.html (and there's a longer version in the making an mdakit tutorial.

orionarcher commented 1 year ago

Yep no problem! Thanks for the links.

orionarcher commented 1 year ago

PR open here: https://github.com/MDAnalysis/MDAKits/pull/67, let me know how it looks!

orbeckst commented 1 year ago

Any chance you could look at #93 ? Or at least pin your conda recipe and make increment your build number and update your source deps https://github.com/MDAnalysis/solvation-analysis/blob/055cbd9272c9005286a58e3ac0ac95da7ca6673f/pyproject.toml#L32 ?