mir-group/nequip

❓ [QUESTION] pytorch version requirement

skasamatsu opened this issue · 3 comments

skasamatsu commented

There was a commit a couple of months ago regarding the pytorch version requirement;
5db1bd7

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

Linux-cpp-lisp commented

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

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

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.

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