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lanl / hippynn

python library for atomistic machine learning
https://lanl.github.io/hippynn/
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Simplify the installation #2

Closed jan-janssen closed 1 year ago

jan-janssen commented 2 years ago

Combine all dependencies in one environment: 

conda env create -n hippynn -f environment.yml
lubbersnick commented 2 years ago

This is a good direction, thank you.

Let's specify minimal version numbers instead of exact.version info hippynn also doesn't require cudatoolkit; pytorch requires it for GPUs but it is an optional dependency of pytorch.

Lastly, PR should include update to docs & readme.