Closed Luthaf closed 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
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)
Please run ./scripts/clean-python.sh
and then re-install everything!
This follows up to https://github.com/lab-cosmo/metatensor/pull/514, and changes most of the metadata names:
spherical_harmonics_l
=>o3_lambda
species_xxx
=>xxx_type
structure, center
=>system, atom
spherical_harmonics_m
=>o3_mu
o3_sigma
key to all spherical expansionsTODO:
📚 Documentation preview 📚: https://rascaline--285.org.readthedocs.build/en/285/