Unsuccessful installation: error during test

[gly123456-phy]

Hello,
I was following the installation step by step on https://nequip.readthedocs.io/en/latest/guide/getting-started/install.html.
However, when I tried to check the installation, both methods listed on the page (one is using files in the configs folder, one is using pytest to test unit) gave errors. For the former, the error message is "urllib.error.HTTPError: HTTP Error 404: NOT FOUND". For the pytest one, that gives a very long error report (over 6000 lines, and I can attach it to the next thread if you would like to see the details).
Any way that I can be assisted to dig out the mistake?
Thanks in advance.

[cw-tan]

Hi @gly123456-phy ,

If you open a Python REPL and run import nequip, does that work? Would it be possible to provide details on what kind of system you did the installation on? Thanks!

[gly123456-phy]

Hello @cw-tan,
With the correct path of the data you provided, it works! Now the job is running, already up to epoch 40 (with batch size of 1097 for each). I thought for a tutorial the job would finish soon but maybe it is not. What is the convergence parameter here and normally how many epochs are enough?

[cw-tan]

Feel free to kill it -- it's just a tutorial that's meant to be a starting point on an actual production training run. The dataset and model sizes are a bit more "realistic" than an example to just check that code runs as expected.

[gly123456-phy]

Thanks! With that working well, do you think it's safe to proceed to training step?

On the other hand, I tried "pytest tests/unit/" again. It still gave bunch of errors. I attached below, in case you need it.
pytest2.log

[cw-tan]

I don't know why that's happening, maybe it's trying to start multiple training instances simultaneously or something in the tests. If you have successfully ran the tutorial example nequip-train -cn tutorial.yaml, I don't think there's anything to worry about.

[gly123456-phy]

Thank you! Will proceed.