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remove comments and import
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DavideTisi committed Mar 28, 2024
1 parent ebc1b7e commit af89cdd
Showing 1 changed file with 2 additions and 5 deletions.
7 changes: 2 additions & 5 deletions examples/sample-selection/sample-selection.py
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import numpy as np
from equisolve.numpy import feature_selection, sample_selection
from matplotlib import pyplot as plt
from metatensor import sum_over_samples

from rascaline import SoapPowerSpectrum
from sklearn.decomposition import PCA
from skmatter import feature_selection as skfeat_selection
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atom_soap_single_block = atom_soap.keys_to_samples(keys_to_move=["species_center"])

# print(atom_soap_single_block)
# print(atom_soap_single_block.block(0)) # There is only one block now!

# Sum over atomic centers to compute structure features
struct_soap = sum_over_samples(
struct_soap = metatensor.sum_over_samples(
atom_soap_single_block, sample_names=["center", "species_center"]
)

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