search

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
597 stars 133 forks source link

❓ [QUESTION] pytorch version requirement #459

Open skasamatsu opened 2 weeks ago

skasamatsu commented 2 weeks ago

There was a commit a couple of months ago regarding the pytorch version requirement; https://github.com/mir-group/nequip/commit/5db1bd733201dc8f64ea5309ae76a8d43e024214

This doesn't allow use of pytorch 1.11.0+cu113, for example. Is this the intended behavior?

Linux-cpp-lisp commented 2 weeks ago

Hi @skasamatsu ,

It should allow it... is it throwing an error for you?

The intention was to exclude PyTorch 1.12, on which we observed some severe bugs.

skasamatsu commented 2 weeks ago

It is throwing an error as follows:

Traceback (most recent call last): File "/home/kasamatsu/.pyenv/versions/miniconda3-latest/envs/nequip/bin/nequip-train", line 5, in from nequip.scripts.train import main File "/home/kasamatsu/.pyenv/versions/miniconda3-latest/envs/nequip/lib/python3.10/site-packages/nequip/init.py", line 15, in torch_version >= packaging.version.parse("1.13") AssertionError: NequIP supports PyTorch 1.11. or 1.13. or later, but 1.11.0+cu113 found

Linux-cpp-lisp commented 2 weeks ago

Hm. We've been updating these checks anyway, so good to know this failure mode, but in the meantime feel free to just comment out the offending lines. 1.11.0+cu113 should work well.