From af89cddce2bdb2b8a14789b70b527f7195189be9 Mon Sep 17 00:00:00 2001 From: Davide Tisi <47503434+DavideTisi@users.noreply.github.com> Date: Thu, 28 Mar 2024 11:55:37 +0100 Subject: [PATCH] remove comments and import --- examples/sample-selection/sample-selection.py | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) diff --git a/examples/sample-selection/sample-selection.py b/examples/sample-selection/sample-selection.py index 02c3747b..aafe7b9c 100644 --- a/examples/sample-selection/sample-selection.py +++ b/examples/sample-selection/sample-selection.py @@ -20,7 +20,7 @@ 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 @@ -66,11 +66,8 @@ 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"] )