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Add support for ase >= 3.23 and Python 3.13 #497

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Feb 19, 2025
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@PicoCentauri PicoCentauri commented Feb 19, 2025

Fixes #157

This marks the end of the crusade against ase.

I updated the logic to use the methods get_potential_energy, get_forces and get_stress if the keys are "energy", "forces" or "stress". We now support only ase >= 3.23!

This change also allows us to use Numpy > 2.0 and with this Python 3.13.

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  • Tests updated (for new features and bugfixes)?
  • Documentation updated (for new features)?
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  • CHANGELOG updated with public API or any other important changes?

📚 Documentation preview 📚: https://metatrain--497.org.readthedocs.build/en/497/

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@abmazitov thanks for providing the lines in PET where we use the info dict. I think we don't have to change it and I left a comment in the code. Let me know if you agree?

@PicoCentauri PicoCentauri force-pushed the bump-ase-numpy branch 5 times, most recently from 4d1b600 to 1535d9b Compare February 19, 2025 14:30
@PicoCentauri PicoCentauri force-pushed the bump-ase-numpy branch 6 times, most recently from 0ef28b1 to 0092466 Compare February 19, 2025 20:51
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ceriottm commented Feb 19, 2025

Not sure I want to end this crusade. How about we monkey-patch ASE instead to restore the reasonable functionality of having direct accessors for energy, forces, etc?

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Basically, this is what I did. I altered the read function to have the energy and forces and stress again available in the dictionaries.

@PicoCentauri PicoCentauri merged commit 6be44da into main Feb 19, 2025
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@PicoCentauri PicoCentauri deleted the bump-ase-numpy branch February 19, 2025 21:31
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Decide on range of supported version for the core dependencies, and test them in CI
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