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New virial dataset #313

Merged
merged 4 commits into from
Jul 24, 2024
Merged

New virial dataset #313

merged 4 commits into from
Jul 24, 2024

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frostedoyster
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@frostedoyster frostedoyster commented Jul 23, 2024

Closes #302. The dataset contains 100 small carbon structures from Volker's carbon dataset

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  • Tests updated (for new features and bugfixes)?
  • Documentation updated (for new features)?
  • Issue referenced (for PRs that solve an issue)?

📚 Documentation preview 📚: https://metatrain--313.org.readthedocs.build/en/313/

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@PicoCentauri PicoCentauri left a comment

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Looks good!

We can also pin the torch version to < 2.4 for now and fix the issues with the alchemical and PET in another PR.

@frostedoyster frostedoyster merged commit 85fd06d into main Jul 24, 2024
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@frostedoyster frostedoyster deleted the new-virial-dataset branch July 24, 2024 17:49
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Add better dataset with stresses (or virials)
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