from pathlib import Path from typing import TYPE_CHECKING import numpy as np from spglib import get_symmetry if TYPE_CHECKING: from conftest import CrystalData # TODO: Move this to static list sym_ops_str = """ 1 0 0 0 1 0 0 0 1 0.0000000 0.0000000 0.0000000 -1 0 0 0 -1 0 0 0 -1 0.0000000 0.0000000 0.0000000 0 0 -1 0 1 0 1 0 0 0.0000000 0.0000000 0.0000000 0 0 1 0 -1 0 -1 0 0 0.0000000 0.0000000 0.0000000 -1 0 0 0 1 0 0 0 -1 0.0000000 0.0000000 0.0000000 1 0 0 0 -1 0 0 0 1 0.0000000 0.0000000 0.0000000 0 0 1 0 1 0 -1 0 0 0.0000000 0.0000000 0.0000000 0 0 -1 0 -1 0 1 0 0 0.0000000 0.0000000 0.0000000 1 0 0 0 -1 0 0 0 -1 0.0000000 0.0000000 0.0000000 -1 0 0 0 1 0 0 0 1 0.0000000 0.0000000 0.0000000 0 0 -1 0 -1 0 -1 0 0 0.0000000 0.0000000 0.0000000 0 0 1 0 1 0 1 0 0 0.0000000 0.0000000 0.0000000 -1 0 0 0 -1 0 0 0 1 0.0000000 0.0000000 0.0000000 1 0 0 0 1 0 0 0 -1 0.0000000 0.0000000 0.0000000 0 0 1 0 -1 0 1 0 0 0.0000000 0.0000000 0.0000000 0 0 -1 0 1 0 -1 0 0 0.0000000 0.0000000 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0 1 0 -1 0 0 0 0 1 0.7500000 0.5000000 0.2500000 0 -1 0 1 0 0 0 0 -1 0.7500000 0.5000000 0.2500000 0 -1 0 0 0 -1 1 0 0 0.7500000 0.5000000 0.2500000 0 1 0 0 0 1 -1 0 0 0.7500000 0.5000000 0.2500000 0 -1 0 -1 0 0 0 0 -1 0.7500000 0.5000000 0.2500000 0 1 0 1 0 0 0 0 1 0.7500000 0.5000000 0.2500000 0 -1 0 0 0 1 -1 0 0 0.7500000 0.5000000 0.2500000 0 1 0 0 0 -1 1 0 0 0.7500000 0.5000000 0.2500000 0 -1 0 1 0 0 0 0 1 0.7500000 0.5000000 0.2500000 0 1 0 -1 0 0 0 0 -1 0.7500000 0.5000000 0.2500000 0 0 1 1 0 0 0 1 0 0.7500000 0.5000000 0.2500000 0 0 -1 -1 0 0 0 -1 0 0.7500000 0.5000000 0.2500000 1 0 0 0 0 -1 0 1 0 0.7500000 0.5000000 0.2500000 -1 0 0 0 0 1 0 -1 0 0.7500000 0.5000000 0.2500000 0 0 -1 -1 0 0 0 1 0 0.7500000 0.5000000 0.2500000 0 0 1 1 0 0 0 -1 0 0.7500000 0.5000000 0.2500000 -1 0 0 0 0 1 0 1 0 0.7500000 0.5000000 0.2500000 1 0 0 0 0 -1 0 -1 0 0.7500000 0.5000000 0.2500000 0 0 -1 1 0 0 0 -1 0 0.7500000 0.5000000 0.2500000 0 0 1 -1 0 0 0 1 0 0.7500000 0.5000000 0.2500000 -1 0 0 0 0 -1 0 -1 0 0.7500000 0.5000000 0.2500000 1 0 0 0 0 1 0 1 0 0.7500000 0.5000000 0.2500000 0 0 1 -1 0 0 0 -1 0 0.7500000 0.5000000 0.2500000 0 0 -1 1 0 0 0 1 0 0.7500000 0.5000000 0.2500000 1 0 0 0 0 1 0 -1 0 0.7500000 0.5000000 0.2500000 -1 0 0 0 0 -1 0 1 0 0.7500000 0.5000000 0.2500000""" def test_pure_trans(get_crystal_data): """Test for new implementation of search_pure_translations in symmetry.c (ee97ad17) against a previous version. The order of symmetry operations found by this new implementation may be different from that obtained by the older version but the set must be the same in rotations and very close in translations. """ Al222_file = Path(__file__).parent / "Al222.yaml" crystal_data: CrystalData = get_crystal_data(Al222_file) sym_ops = get_symmetry(crystal_data.cell) rot_ref = [] trans_ref = [] for i, line in enumerate(sym_ops_str.split("\n")): arr = line.split() rot_ref += [int(x) for x in arr[:9]] trans_ref += [float(x) for x in arr[9:]] rot_ref = np.reshape(rot_ref, (-1, 3, 3)) trans_ref = np.reshape(trans_ref, (-1, 3)) nums = [] for i, (r, t) in enumerate( zip(sym_ops["rotations"], sym_ops["translations"]), ): for j, (rr, tr) in enumerate(zip(rot_ref, trans_ref)): if (r == rr).all() and (np.abs(t - tr) < 1e-5).all(): nums.append(j) break np.testing.assert_array_equal(np.sort(nums), np.arange(len(rot_ref)))