Rename labels #42
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Rename labels #42
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Luthaf
reviewed
Feb 16, 2024
| @@ -421,12 +420,12 @@ def get_cartesian_vectors(positions, cells, species, cell_shifts, centers, pairs | |||
| block = TensorBlock( | |||
| values = direction_vectors.unsqueeze(dim=-1), | |||
| samples = Labels( | |||
| names = ["structure", "center", "neighbor", "species_center", "species_neighbor", "cell_x", "cell_y", "cell_z"], | |||
| names = ["structure", "center", "neighbor", "center_type", "neighbor_type", "cell_x", "cell_y", "cell_z"], | |||
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just so rascaline and torch-spex agree here as well, I was going to use structure, first_atom, second_atom, cell_shit_a, cell_shit_b, cell_shit_c here!
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