ulissigroup/finetuna

Importing FinetunerCalc leads to Segmentation Fault

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I tried testing the QE example code (qe_gpu_online_al_example.py). However, Python quickly exits with only the message "Segmentation Fault".

When I try to run the code line by line in the interactive Python interpreter, I found that the following line causes the segmentation fault:
from finetuna.ml_potentials.finetuner_calc import FinetunerCalc

What could be causing this?

Some additional details:

  • I am on an AWS EC2 instance with GPU
  • I created my Python environment by calling conda env create -f env.gpu.yml. However, the code failed to run, and I found out that calling import torch; torch.cuda.is_available() returned False. So I then called pip3 install torch torchvision torchaudio to get a GPU-enabled Pytorch installed in my environment.

Turned out Pytorch was improperly installed