The use of nequip command

mir-group / nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

https://www.nature.com/articles/s41467-022-29939-5

MIT License

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The use of nequip command #363

Open isseitoida opened 1 year ago

isseitoida commented 1 year ago

pip install nequip

I was able to run this command locally to complete the installation, but the nequip command used to run the test computation afterwards is not recognized. If you know how to solve this problem, please let me know. Thank you in advance.

cw-tan commented 4 months ago

Hi @isseitoida

Sorry for the delayed response. The following works for me locally using the recently released nequip-0.6.0 (https://github.com/mir-group/nequip/discussions/430) in a fresh conda environment.

conda create -n nequip python=3.11
conda activate nequip
pip install torch==1.13
pip install nequip

Creating an empty directory with minimal.yaml (this one) in it and calling

nequip-train minimal.yaml

begins training. Let us know if your problem persists.