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choderalab / modelforge

Infrastructure to implement and train NNPs
https://modelforge.readthedocs.io/en/latest/
MIT License
9 stars 4 forks source link

environment, dependencies, external library handling #182

Closed chrisiacovella closed 1 week ago

chrisiacovella commented 2 weeks ago

With the goal of cutting a release soon, and the goal of putting this on conda-forge, we will need to setup a production environment .yaml file. There are a few few packages which we depend upon that are only pip installable, but they are not critical (e.g., a graphing library and the library for converting to Jax). To address these, we need to (1) document this on the installation page and (2) wrap these imports such that it will check if hte package exists and if not, provide a clear descriptive message on how to install. MDTraj has a good framework for doing this we can borrow from (we used this as the basis for dealing with external libraries in mosdef). It is probably worthwhile to do a full-scale handling of all external libraries in this fashion.

wiederm commented 2 weeks ago

Removing Schnetpack dependencies: PR #183 Removing torchani dependencies: PR #185 Remove tensorflow dependencies: PR #186

chrisiacovella commented 1 week ago

This has been addressed.