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cmelab / msibi

A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
https://msibi.readthedocs.io
MIT License
5 stars 3 forks source link

Clean up environment files #19

Closed chrisjonesBSU closed 2 years ago

chrisjonesBSU commented 3 years ago

It looks like the .yml files have a few packages that aren't used anymore. Maybe some of them are due to the tutorial notebooks. I wonder if a better idea might be to create a separate coarse-graining tutorial repo that show show to use both GRiTS and MSIBI together?

Possibly some others.

jennyfothergill commented 3 years ago

I think that's a great idea. Or if we don't want to make a separate repo, simply a separate environment file in the examples directory could be good.

chrisjonesBSU commented 3 years ago

That's not a bad idea too. I think a tutorial and some examples that go through the CG process from initializing AA systems, running a quick sim, CGing them with GRiTS and then running MSIBI would have enough content for a stand-alone repository. Especially if we can add more and more examples of different systems.