search

choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
https://docs.espaloma.org/en/latest/
MIT License
202 stars 23 forks source link

Question: what is the script used for training espaloma 0.3.2? #196

Closed pmorerio closed 8 months ago

pmorerio commented 8 months ago

Hi, thank you very much for your work. I see 4 training scripts used for training in the espaloma/app folder. Which is the one used to train espaloma 0.3.2? Alternatively, could you provide the bash string wit the correct argparse parameters?

ijpulidos commented 8 months ago

I think the best resource for retraining/refitting espaloma is https://github.com/choderalab/refit-espaloma

pmorerio commented 8 months ago

Thanks!

mikemhenry commented 8 months ago

I've made a PR here https://github.com/choderalab/espaloma/pull/198/files that adds the recommendation to use mamba. @pmorerio Let me know if that would have helped!

pmorerio commented 8 months ago

Thanks @mikemhenry, I think your comment refers to the other issue I recently opened https://github.com/choderalab/espaloma/issues/195#event-10782739631

pmorerio commented 8 months ago

Closing since answered by @ijpulidos