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tummfm / difftre

Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
Apache License 2.0
28 stars 9 forks source link

Installation with pip #6

Closed jgreener64 closed 1 month ago

jgreener64 commented 4 months ago

Great package!

Just letting you know that I had to use the following command to get a compatible environment:

pip install chex==0.0.9 MDAnalysis jax==0.2.17 jaxlib==0.1.68 jax-md==0.1.13 optax==0.0.9 dm-haiku==0.0.4 sympy==1.8 -f https://storage.googleapis.com/jax-releases/jax_releases.html

This is because a) recent chex versions used a different jax version and b) jaxlib==0.1.68 is no longer available via simple pip install.

S-Thaler commented 4 months ago

Thanks for the heads-up! This package now mostly contains the reference implementation of the paper. If you're interested in an extended and more up-to-date version, feel free to check out chemtrain. We hope to publish a new version of chemtrain in a few months and also keep the package better maintained.

jgreener64 commented 4 months ago

chemtrain looks cool, interested to see where it goes.