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remove comments and import #53

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merged 2 commits into from
Mar 28, 2024
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remove comments and import #53

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c3deafa
remove comments and import
DavideTisi Mar 28, 2024
c99d053
lint happy
DavideTisi Mar 28, 2024
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6 changes: 1 addition & 5 deletions examples/sample-selection/sample-selection.py
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Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,6 @@
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
Expand Down Expand Up @@ -66,11 +65,8 @@

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"]
)

Expand Down