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Fix CLI tutorials for Colab #492

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Merged
merged 1 commit into from
Mar 25, 2025
Merged

Fix CLI tutorials for Colab #492

merged 1 commit into from
Mar 25, 2025

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ElliottKasoar
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@ElliottKasoar ElliottKasoar commented Mar 25, 2025

Resolves #485

This adds a few changes needed to run successfully in Colab:

  • Downgrading NumPy, which is installed by default
    • This also requires restarting the session, which is done automatically as part of these changes
  • Downgrade torch
    • MACE should work with torch 2.6, but our current version of SevenNet does not, which I think it mostly because MACE forces an old version of e3nn (MACE introduced a workaround, whereas SevenNet has recently upgraded e3nn - see Update SevenNet #490)
    • We also need to remove torchaudio (and also torchvision, to be safe), as this is pre-installed, but raises an error
  • Ensures the ./data exists for geomopt.ipynb
  • Disables all carbon tracking, since this seems to throw errors in Colab (may be worth revisiting, at least once sudo is hopefully removed for MacOS)
  • Fixes data links

Also tides up a few cells in minor ways

@ElliottKasoar ElliottKasoar added bug Something isn't working documentation Improvements or additions to documentation labels Mar 25, 2025
@ElliottKasoar ElliottKasoar self-assigned this Mar 25, 2025
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Looks good!

@alinelena alinelena merged commit 89a88ab into stfc:main Mar 25, 2025
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@ElliottKasoar ElliottKasoar deleted the fix-colab branch March 25, 2025 22:52
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Fix Google Colab installation
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