mattwthompson
commented
6 months ago @dacase has asked what packages would be most useful to split out - splitting everything out into individual packages is probably not tractable, but maybe some sort of partial splitting can balance user convenience and maintenance burden
From OpenFF's perspective, >90% of our use cases involve only using Antechamber/sqm. If there's something that includes that with fewer other dependencies, that would make our development and deployment much smoother . We also occasionally use ParmEd, Packmol, and Sander. Off the top of my head, I haven't use other parts of AmberTools recently.
Comment:
This is an idea that's been mentioned a few times - with some effort, AmberTools could be released in bits vs. a single monolith that causes conflicts with other packages in users' environments.
See for context:
The package-clobbering Jaime refers to has been a significant problem for me in the past. There's also the practical reality that bringing in all of AmberTools is usually not necessary; people typically want to use only one or a few tools in the suite.
I'm happy to commit some effort to change the packaging here to be more modular, but I can't do it myself. We need somebody else to lead that effort, ideally somebody from the Amber community.