import numpy as np import pytest import ase import ase.lattice.hexagonal from ase.build import bulk, molecule from ase.neighborlist import (mic, neighbor_list, primitive_neighbor_list, first_neighbors) @pytest.mark.slow def test_neighbor_kernel(): tol = 1e-7 # two atoms a = ase.Atoms('CC', positions=[[0.5, 0.5, 0.5], [1,1,1]], cell=[10, 10, 10], pbc=True) i, j, d = neighbor_list("ijd", a, 1.1) assert (i == np.array([0, 1])).all() assert (j == np.array([1, 0])).all() assert np.abs(d - np.array([np.sqrt(3/4), np.sqrt(3/4)])).max() < tol # test_neighbor_list for pbc in [True, False, [True, False, True]]: a = ase.Atoms('4001C', cell=[29, 29, 29]) a.set_scaled_positions(np.transpose([np.random.random(len(a)), np.random.random(len(a)), np.random.random(len(a))])) j, dr, i, abs_dr, shift = neighbor_list("jDidS", a, 1.85) assert (np.bincount(i) == np.bincount(j)).all() r = a.get_positions() dr_direct = mic(r[j]-r[i], a.cell) assert np.abs(r[j]-r[i]+shift.dot(a.cell) - dr_direct).max() < tol abs_dr_from_dr = np.sqrt(np.sum(dr*dr, axis=1)) abs_dr_direct = np.sqrt(np.sum(dr_direct*dr_direct, axis=1)) assert np.all(np.abs(abs_dr-abs_dr_from_dr) < 1e-12) assert np.all(np.abs(abs_dr-abs_dr_direct) < 1e-12) assert np.all(np.abs(dr-dr_direct) < 1e-12) # test_neighbor_list_atoms_outside_box for pbc in [True, False, [True, False, True]]: a = ase.Atoms('4001C', cell=[29, 29, 29]) a.set_scaled_positions(np.transpose([np.random.random(len(a)), np.random.random(len(a)), np.random.random(len(a))])) a.set_pbc(pbc) a.positions[100, :] += a.cell[0, :] a.positions[200, :] += a.cell[1, :] a.positions[300, :] += a.cell[2, :] j, dr, i, abs_dr, shift = neighbor_list("jDidS", a, 1.85) assert (np.bincount(i) == np.bincount(j)).all() r = a.get_positions() dr_direct = mic(r[j]-r[i], a.cell) assert np.abs(r[j]-r[i]+shift.dot(a.cell) - dr_direct).max() < tol abs_dr_from_dr = np.sqrt(np.sum(dr*dr, axis=1)) abs_dr_direct = np.sqrt(np.sum(dr_direct*dr_direct, axis=1)) assert np.all(np.abs(abs_dr-abs_dr_from_dr) < 1e-12) assert np.all(np.abs(abs_dr-abs_dr_direct) < 1e-12) assert np.all(np.abs(dr-dr_direct) < 1e-12) # test_small_cell a = ase.Atoms('C', positions=[[0.5, 0.5, 0.5]], cell=[1, 1, 1], pbc=True) i, j, dr, shift = neighbor_list("ijDS", a, 1.1) assert np.bincount(i)[0] == 6 assert (dr == shift).all() i, j = neighbor_list("ij", a, 1.5) assert np.bincount(i)[0] == 18 a.set_pbc(False) i = neighbor_list("i", a, 1.1) assert len(i) == 0 a.set_pbc([True, False, False]) i = neighbor_list("i", a, 1.1) assert np.bincount(i)[0] == 2 a.set_pbc([True, False, True]) i = neighbor_list("i", a, 1.1) assert np.bincount(i)[0] == 4 # test_out_of_cell_small_cell a = ase.Atoms('CC', positions=[[0.5, 0.5, 0.5], [1.1, 0.5, 0.5]], cell=[1, 1, 1], pbc=False) i1, j1, r1 = neighbor_list("ijd", a, 1.1) a.set_cell([2, 1, 1]) i2, j2, r2 = neighbor_list("ijd", a, 1.1) assert (i1 == i2).all() assert (j1 == j2).all() assert np.abs(r1 - r2).max() < tol # test_out_of_cell_large_cell a = ase.Atoms('CC', positions=[[9.5, 0.5, 0.5], [10.1, 0.5, 0.5]], cell=[10, 10, 10], pbc=False) i1, j1, r1 = neighbor_list("ijd", a, 1.1) a.set_cell([20, 10, 10]) i2, j2, r2 = neighbor_list("ijd", a, 1.1) assert (i1 == i2).all() assert (j1 == j2).all() assert np.abs(r1 - r2).max() < tol # test_hexagonal_cell for sx in range(3): a = ase.lattice.hexagonal.Graphite('C', latticeconstant=(2.5, 10.0), size=[sx+1,sx+1,1]) i = neighbor_list("i", a, 1.85) assert np.all(np.bincount(i)==3) # test_first_neighbors i = [1,1,1,1,3,3,3] assert (first_neighbors(5, i) == np.array([0,0,4,4,7,7])).all() i = [0,1,2,3,4,5] assert (first_neighbors(6, i) == np.array([0,1,2,3,4,5,6])).all() # test_multiple_elements a = molecule('HCOOH') a.center(vacuum=5.0) i = neighbor_list("i", a, 1.85) assert (np.bincount(i) == np.array([2,3,1,1,1])).all() cutoffs = {(1, 6): 1.2} i = neighbor_list("i", a, cutoffs) assert (np.bincount(i) == np.array([0,1,0,0,1])).all() cutoffs = {(6, 8): 1.4} i = neighbor_list("i", a, cutoffs) assert (np.bincount(i) == np.array([1,2,1])).all() cutoffs = {('H', 'C'): 1.2, (6, 8): 1.4} i = neighbor_list("i", a, cutoffs) assert (np.bincount(i) == np.array([1,3,1,0,1])).all() cutoffs = [0.0, 0.9, 0.0, 0.5, 0.5] i = neighbor_list("i", a, cutoffs) assert (np.bincount(i) == np.array([0,1,0,0,1])).all() cutoffs = [0.7, 0.9, 0.7, 0.5, 0.5] i = neighbor_list("i", a, cutoffs) assert (np.bincount(i) == np.array([2,3,1,1,1])).all() # test_noncubic a = bulk("Al", cubic=False) i, j, d = neighbor_list("ijd", a, 3.1) assert (np.bincount(i) == np.array([12])).all() assert np.abs(d - [2.86378246]*12).max() < tol # test pbc nat = 10 atoms = ase.Atoms(numbers=range(nat), cell=[(0.2, 1.2, 1.4), (1.4, 0.1, 1.6), (1.3, 2.0, -0.1)]) atoms.set_scaled_positions(3 * np.random.random((nat, 3)) - 1) for p1 in range(2): for p2 in range(2): for p3 in range(2): atoms.set_pbc((p1, p2, p3)) i, j, d, D, S = neighbor_list("ijdDS", atoms, atoms.numbers * 0.2 + 0.5) c = np.bincount(i, minlength=len(atoms)) atoms2 = atoms.repeat((p1 + 1, p2 + 1, p3 + 1)) i2, j2, d2, D2, S2 = neighbor_list("ijdDS", atoms2, atoms2.numbers * 0.2 + 0.5) c2 = np.bincount(i2, minlength=len(atoms)) c2.shape = (-1, nat) dd = d.sum() * (p1 + 1) * (p2 + 1) * (p3 + 1) - d2.sum() dr = np.linalg.solve(atoms.cell.T, (atoms.positions[1]-atoms.positions[0]).T).T+np.array([0,0,3]) assert abs(dd) < 1e-10 assert not (c2 - c).any() c = 0.0058 i, j, d = primitive_neighbor_list('ijd', [True, True, True], np.eye(3) * 7.56, np.array([[0, 0, 0], [0, 0, 0.99875]]), [c, c], self_interaction=False, use_scaled_positions=True) assert np.all(i == [0, 1]) assert np.all(j == [1, 0]) assert np.allclose(d, [0.00945, 0.00945]) # Empty atoms object i, D, d, j, S = neighbor_list("iDdjS", ase.Atoms(), 1.0) assert i.dtype == int assert j.dtype == int assert d.dtype == float assert D.dtype == float assert S.dtype == int assert i.shape == (0,) assert j.shape == (0,) assert d.shape == (0,) assert D.shape == (0, 3) assert S.shape == (0, 3) # Check that only a scalar (not a tuple) is returned if we request a single # argument. i = neighbor_list("i", ase.Atoms(), 1.0) assert i.dtype == int assert i.shape == (0,)