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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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minimal extxyz #410

Open euhruska opened 4 months ago

euhruska commented 4 months ago

The minimal example for extxyz with exact .extxyz and .yaml files as described in docs/howto/dataset.rst fails in colab:

https://colab.research.google.com/drive/1GLdSM5FPOgZz3LAkkH1nIEujCf08F32z?usp=sharing

Error is ''RuntimeError: Failed to build object with prefix dataset using builder ASEDataset"

tft225 commented 6 days ago

I have a similar issue when I try to run the minimal.yaml example and I get "RuntimeError Failed to build object with prefix dataset using builder NPZDataset." Does your error also say it was caused by a permission denied error? I've spending an entire workday trying to set up different environments to get this code working and I can't avoid it lol.

cw-tan commented 6 days ago

Hi @euhruska ,

Thank you for your interest in NequIP. I tried to patch up your colab to make it work, but it's too far away from a complete config file for nequip-train to work. I would advise using minimal.yaml and the other example config files for learning how to set up config files, especially full.yaml.

@tft225 , RuntimeError Failed to build object with prefix dataset using builder NPZDataset. just means nequip error'ed out while trying to process the dataset - it could be for a whole lot of different reasons. This case and your case are likely unrelated.