Luthaf / rascaline

Computing representations for atomistic machine learning
https://luthaf.fr/rascaline/
BSD 3-Clause "New" or "Revised" License
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Rename all metadata according to the new convention #285

Closed Luthaf closed 6 months ago

Luthaf commented 6 months ago

This follows up to https://github.com/lab-cosmo/metatensor/pull/514, and changes most of the metadata names:

TODO:


📚 Documentation preview 📚: https://rascaline--285.org.readthedocs.build/en/285/

github-actions[bot] commented 6 months ago

Here is a pre-built version of the code in this pull request: wheels.zip, you can install it locally by unzipping wheels.zip and using pip to install the file matching your system

frostedoyster commented 6 months ago

I can't seem to import rascaline.torch. This may or may not be related to the changes here, my environment might have issues

tests/utils/test_model_io.py:6: in <module>
    import rascaline.torch
../.local/lib/python3.8/site-packages/rascaline/torch/__init__.py:12: in <module>
    from . import utils  # noqa: E402, F401
../.local/lib/python3.8/site-packages/rascaline/torch/utils.py:87: in <module>
    spec.loader.exec_module(module)
../.local/lib/python3.8/site-packages/rascaline/utils/__init__.py:4: in <module>
    from .power_spectrum import PowerSpectrum  # noqa
../.local/lib/python3.8/site-packages/rascaline/utils/power_spectrum/__init__.py:1: in <module>
    from .calculator import PowerSpectrum
../.local/lib/python3.8/site-packages/rascaline/utils/power_spectrum/calculator.py:6: in <module>
    from ._classes import CalculatorBase, IntoSystem, Labels, TensorBlock, TensorMap
../.local/lib/python3.8/site-packages/rascaline/utils/power_spectrum/_classes.py:3: in <module>
    from ...calculator_base import CalculatorBase
E   ImportError: cannot import name 'CalculatorBase' from 'rascaline.torch.calculator_base' (/home/filippo/.local/lib/python3.8/site-packages/rascaline/torch/calculator_base.py)
Luthaf commented 6 months ago

Please run ./scripts/clean-python.sh and then re-install everything!