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scikit-learn-contrib / scikit-matter

A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
https://scikit-matter.readthedocs.io/en/v0.2.0/
BSD 3-Clause "New" or "Revised" License
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Remove ase dependency and update ROY dataset #232

Closed GardevoirX closed 3 months ago

GardevoirX commented 3 months ago

This PR aims at removing the dependency on the ase library. The update of ase leads to issue #231. Since by now only the load of the ROY dataset depends on ase, getting rid of ase is easy and reasonable.

This PR deletes the xyz file and saves the data of the xyz file that is necessary for the example notebook in beran_roy_properties.npz, together with the features originally stored in beran_roy_features.npz. Because of the removal of the xyz file, the visualization of the structures in the example is no longer usable. Perhaps we can consider preserving the xyz file and letting users to open it with ase and then do the visualization.

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📚 Documentation preview 📚: https://scikit-matter--232.org.readthedocs.build/en/232/

PicoCentauri commented 3 months ago

I also would like to ask other contributors what they think about removing the roy xyz file.

Especially because the .xyz files is used in for example in https://github.com/lab-cosmo/software-cookbook/blob/chemiscope-output/examples/roy-gch/roy-gch.py