Conda package - Githubissues

isayevlab / AIMNet2

MIT License

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Conda package #13

Open jthorton opened 1 year ago

jthorton commented 1 year ago

Hi, thanks for making these fantastic models open-source. Is there any interest in making AIMNet2 conda installable similar to torchani to make it easier to install and use? I am more than happy to help or do this.

jthorton commented 10 months ago

Some thoughts on how this could work:

make this package conda installable and distribute all of the model weights with the package
Move the model weights to another package or to be a release artifact and have the package download them when the model is needed similar to the torchani method.

isayev commented 10 months ago

Dear @jthorton thanks for the suggestions. I agree that this repo needs to be restructured. I will create a separate repo for the model zoo like in Torchani!

jthorton commented 9 months ago

Hi @isayev thanks for setting that up, would you like me to make a PR to move the model weights?

isayev commented 9 months ago

I will move model weights, thanks!

jthorton commented 9 months ago

Hi @isayev I just wanted to check how this was going is there anything I can help with?

corinwagen commented 3 months ago

agreed here - particularly w/ the extra dependencies added w/ PBC code, would be lovely to have a conda package!