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calpolyccg / MDSAPT

SAPT energy calculator built using MDAnalysis and Psi4
GNU General Public License v3.0
12 stars 5 forks source link

register as MDAKit #41

Open orbeckst opened 1 year ago

orbeckst commented 1 year ago

The MDAKit registry https://mdakits.mdanalysis.org/ is now in beta and MDSAPT would make for an excellent "official" MDAKit, given that it was one of the very first inofficial ones. MDSAPT is already a prototypical MDAKit so it should be easy enough to register it.

We are working on creating a tutorial and other content to guide users in addition to the currently terse Adding an MDAkit to the registry. We are also planning an online mini-workshop for around the end of April/beginning of May for early adopters and developers, which we will advertise soon. In our Discord we have a #mdakits channel where we're more than happy to help with any questions.

(See also https://www.mdanalysis.org/2022/08/24/mdakits-intro/ and the whitepaper linked there for more information on MDAKits as well as What's an MDAKit? )

ALescoulie commented 11 months ago

@orbeckst we started the process of creating a conda-forge deployment (issue #45) and fixed the install issue related to pydantic updates (it also had some transitive dependency issue with a psi4 dependency). Once we get that done I'll finish registering it as an MDAKit.

ALescoulie commented 3 months ago

We have a conda forge deployment. once I merge the fixes to the CI pipeline I'll go back and finish registering MD-SAPT as MDA-kit.

orbeckst commented 3 months ago

Fantastic!