def test_load_cif_low_lta_gulp():
title, fields = _load_cif_low(context.get_fn("test/lta_gulp.cif"))
assert title == "LTA_min"
assert fields["audit_creation_date"] == "2012-11-28"
assert fields["audit_creation_method"] == "Materials Studio"
assert fields["symmetry_space_group_name_H-M"] == "PM-3M"
assert fields["symmetry_Int_Tables_number"] == 221
assert isinstance(fields["symmetry_Int_Tables_number"], int)
assert fields["symmetry_cell_setting"] == "cubic"
assert (fields["symmetry_equiv_pos_as_xyz"] == lta_sep_strip).all()
assert fields["cell_length_a"] == 11.8278
assert fields["cell_length_b"] == 11.8278
assert fields["cell_length_c"] == 11.8278
assert fields["cell_angle_alpha"] == 90.0
assert fields["cell_angle_beta"] == 90.0
assert fields["cell_angle_gamma"] == 90.0
assert (fields["atom_site_label"] == ["Si1", "O2", "O3", "O4"]).all()
assert (fields["atom_site_type_symbol"] == ["Si", "O", "O", "O"]).all()
assert (fields["atom_site_fract_x"] == [-1.18386, -1.22031, -0.29671, -1.11082]).all()
assert (fields["atom_site_fract_y"] == [1.0, 1.0, 1.0, 1.11082]).all()
assert (fields["atom_site_fract_z"] == [0.36956, 0.50000, 1.29671, 0.34116]).all()
assert (fields["atom_site_U_iso_or_equiv"] == 0.0).all()
assert (fields["atom_site_adp_type"] == "Uiso").all()
assert (fields["atom_site_occupancy"] == 1.0).all()
assert len(fields) == 20
def test_load_cif_low_lta_gulp():
title, fields = _load_cif_low(context.get_fn('test/lta_gulp.cif'))
assert title == 'LTA_min'
assert fields['audit_creation_date'] == '2012-11-28'
assert fields['audit_creation_method'] == 'Materials Studio'
assert fields['symmetry_space_group_name_H-M'] == 'PM-3M'
assert fields['symmetry_Int_Tables_number'] == 221
assert isinstance(fields['symmetry_Int_Tables_number'], int)
assert fields['symmetry_cell_setting'] == 'cubic'
assert (fields['symmetry_equiv_pos_as_xyz'] == lta_sep_strip).all()
assert fields['cell_length_a'] == 11.8278
assert fields['cell_length_b'] == 11.8278
assert fields['cell_length_c'] == 11.8278
assert fields['cell_angle_alpha'] == 90.0
assert fields['cell_angle_beta'] == 90.0
assert fields['cell_angle_gamma'] == 90.0
assert (fields['atom_site_label'] == ['Si1', 'O2', 'O3', 'O4']).all()
assert (fields['atom_site_type_symbol'] == ['Si', 'O', 'O', 'O']).all()
assert (fields['atom_site_fract_x'] == [-1.18386, -1.22031, -0.29671, -1.11082]).all()
assert (fields['atom_site_fract_y'] == [1.0, 1.0, 1.0, 1.11082]).all()
assert (fields['atom_site_fract_z'] == [0.36956, 0.50000, 1.29671, 0.34116]).all()
assert (fields['atom_site_U_iso_or_equiv'] == 0.0).all()
assert (fields['atom_site_adp_type'] == 'Uiso').all()
assert (fields['atom_site_occupancy'] == 1.0).all()
assert len(fields) == 20
def test_load_cif_low_lta_castep():
title, fields = _load_cif_low(context.get_fn('test/lta_castep.cif'))
assert title == 'LTA_CASTEP'
assert fields[
'audit_creation_date'] == '02:54:15 (GMT+0.0) 29th November 2012'
assert fields['audit_creation_method'] == 'Generated by CASTEP 5.501'
assert (fields['symmetry_equiv_pos_as_xyz'] == lta_sep_strip).all()
assert fields['cell_length_a'] == 12.023414845123691
assert fields['cell_length_b'] == 12.023414845123691
assert fields['cell_length_c'] == 12.023414845123691
assert fields['cell_angle_alpha'] == 90.0
assert fields['cell_angle_beta'] == 90.0
assert fields['cell_angle_gamma'] == 90.0
assert (fields['atom_site_label'] == ['O1', 'O13', 'O25', 'Si1']).all()
assert (fields['atom_site_fract_x'] == [
-1.220667052947635, -0.292509343078465, -1.110956438805889,
-1.183699077638015
]).all()
assert (fields['atom_site_fract_y'] == [1.0, 1.0, 1.110956438805889,
1.0]).all()
assert (fields['atom_site_fract_z'] == [
0.5, 1.292509343078465, 0.345757991600433, 0.370366544189800
]).all()
assert (fields['atom_site_U_iso_or_equiv'] == 0.0100).all()
assert fields['atom_site_U_iso_or_equiv'].shape == (4, )
assert (fields['atom_site_occupancy'] == 1.0).all()
assert fields['atom_site_occupancy'].shape == (4, )
assert len(fields) == 15
def test_load_cif_low_lta_gulp():
title, fields = _load_cif_low(context.get_fn('test/lta_gulp.cif'))
assert title == 'LTA_min'
assert fields['audit_creation_date'] == '2012-11-28'
assert fields['audit_creation_method'] == 'Materials Studio'
assert fields['symmetry_space_group_name_H-M'] == 'PM-3M'
assert fields['symmetry_Int_Tables_number'] == 221
assert isinstance(fields['symmetry_Int_Tables_number'], int)
assert fields['symmetry_cell_setting'] == 'cubic'
assert (fields['symmetry_equiv_pos_as_xyz'] == lta_sep_strip).all()
assert fields['cell_length_a'] == 11.8278
assert fields['cell_length_b'] == 11.8278
assert fields['cell_length_c'] == 11.8278
assert fields['cell_angle_alpha'] == 90.0
assert fields['cell_angle_beta'] == 90.0
assert fields['cell_angle_gamma'] == 90.0
assert (fields['atom_site_label'] == ['Si1', 'O2', 'O3', 'O4']).all()
assert (fields['atom_site_type_symbol'] == ['Si', 'O', 'O', 'O']).all()
assert (fields['atom_site_fract_x'] == [-1.18386, -1.22031, -0.29671, -1.11082]).all()
assert (fields['atom_site_fract_y'] == [1.0, 1.0, 1.0, 1.11082]).all()
assert (fields['atom_site_fract_z'] == [0.36956, 0.50000, 1.29671, 0.34116]).all()
assert (fields['atom_site_U_iso_or_equiv'] == 0.0).all()
assert (fields['atom_site_adp_type'] == 'Uiso').all()
assert (fields['atom_site_occupancy'] == 1.0).all()
assert len(fields) == 20
def test_load_cif_low_lta_iza():
title, fields = _load_cif_low(context.get_fn("test/lta_iza.cif"))
assert title == "LTA"
assert fields["cell_length_a"] == 11.9190
assert fields["cell_length_b"] == 11.9190
assert fields["cell_length_c"] == 11.9190
assert fields["cell_angle_alpha"] == 90.0
assert fields["cell_angle_beta"] == 90.0
assert fields["cell_angle_gamma"] == 90.0
assert (fields["symmetry_equiv_pos_as_xyz"] == lta_sep).all()
assert fields["symmetry_space_group_name_H-M"] == "P m 3 m"
assert fields["symmetry_Int_Tables_number"] == 221
assert fields["symmetry_cell_setting"] == "cubic"
assert (fields["atom_site_label"] == ["O1", "O2", "O3", "Si"]).all()
assert (fields["atom_site_type_symbol"] == ["O", "O", "O", "Si"]).all()
assert (fields["atom_site_fract_x"] == [0.0, 0.1103, 0.0, 0.0]).all()
assert (fields["atom_site_fract_y"] == [0.2122, 0.1103, 0.2967, 0.1823]).all()
assert (fields["atom_site_fract_z"] == [0.5, 0.3384, 0.2967, 0.3684]).all()
assert len(fields) == 15
def test_load_cif_low_lta_iza():
title, fields = _load_cif_low(context.get_fn('test/lta_iza.cif'))
assert title == 'LTA'
assert fields['cell_length_a'] == 11.9190
assert fields['cell_length_b'] == 11.9190
assert fields['cell_length_c'] == 11.9190
assert fields['cell_angle_alpha'] == 90.0
assert fields['cell_angle_beta'] == 90.0
assert fields['cell_angle_gamma'] == 90.0
assert (fields['symmetry_equiv_pos_as_xyz'] == lta_sep).all()
assert fields['symmetry_space_group_name_H-M'] == 'P m 3 m'
assert fields['symmetry_Int_Tables_number'] == 221
assert fields['symmetry_cell_setting'] == 'cubic'
assert (fields['atom_site_label'] == ['O1', 'O2', 'O3', 'Si']).all()
assert (fields['atom_site_type_symbol'] == ['O', 'O', 'O', 'Si']).all()
assert (fields['atom_site_fract_x'] == [0.0, 0.1103, 0.0, 0.0]).all()
assert (fields['atom_site_fract_y'] == [0.2122, 0.1103, 0.2967, 0.1823]).all()
assert (fields['atom_site_fract_z'] == [0.5, 0.3384, 0.2967, 0.3684]).all()
assert len(fields) == 15
def test_load_cif_low_lta_iza():
title, fields = _load_cif_low(context.get_fn('test/lta_iza.cif'))
assert title == 'LTA'
assert fields['cell_length_a'] == 11.9190
assert fields['cell_length_b'] == 11.9190
assert fields['cell_length_c'] == 11.9190
assert fields['cell_angle_alpha'] == 90.0
assert fields['cell_angle_beta'] == 90.0
assert fields['cell_angle_gamma'] == 90.0
assert (fields['symmetry_equiv_pos_as_xyz'] == lta_sep).all()
assert fields['symmetry_space_group_name_H-M'] == 'P m 3 m'
assert fields['symmetry_Int_Tables_number'] == 221
assert fields['symmetry_cell_setting'] == 'cubic'
assert (fields['atom_site_label'] == ['O1', 'O2', 'O3', 'Si']).all()
assert (fields['atom_site_type_symbol'] == ['O', 'O', 'O', 'Si']).all()
assert (fields['atom_site_fract_x'] == [0.0, 0.1103, 0.0, 0.0]).all()
assert (fields['atom_site_fract_y'] == [0.2122, 0.1103, 0.2967, 0.1823]).all()
assert (fields['atom_site_fract_z'] == [0.5, 0.3384, 0.2967, 0.3684]).all()
assert len(fields) == 15
def test_load_cif_low_lta_castep():
title, fields = _load_cif_low(context.get_fn('test/lta_castep.cif'))
assert title == 'LTA_CASTEP'
assert fields['audit_creation_date'] == '02:54:15 (GMT+0.0) 29th November 2012'
assert fields['audit_creation_method'] == 'Generated by CASTEP 5.501'
assert (fields['symmetry_equiv_pos_as_xyz'] == lta_sep_strip).all()
assert fields['cell_length_a'] == 12.023414845123691
assert fields['cell_length_b'] == 12.023414845123691
assert fields['cell_length_c'] == 12.023414845123691
assert fields['cell_angle_alpha'] == 90.0
assert fields['cell_angle_beta'] == 90.0
assert fields['cell_angle_gamma'] == 90.0
assert (fields['atom_site_label'] == ['O1', 'O13', 'O25', 'Si1']).all()
assert (fields['atom_site_fract_x'] == [-1.220667052947635, -0.292509343078465, -1.110956438805889, -1.183699077638015]).all()
assert (fields['atom_site_fract_y'] == [1.0, 1.0, 1.110956438805889, 1.0]).all()
assert (fields['atom_site_fract_z'] == [0.5, 1.292509343078465, 0.345757991600433, 0.370366544189800]).all()
assert (fields['atom_site_U_iso_or_equiv'] == 0.0100).all()
assert fields['atom_site_U_iso_or_equiv'].shape == (4,)
assert (fields['atom_site_occupancy'] == 1.0).all()
assert fields['atom_site_occupancy'].shape == (4,)
assert len(fields) == 15
def test_load_cif_low_lta_castep():
title, fields = _load_cif_low(context.get_fn("test/lta_castep.cif"))
assert title == "LTA_CASTEP"
assert fields["audit_creation_date"] == "02:54:15 (GMT+0.0) 29th November 2012"
assert fields["audit_creation_method"] == "Generated by CASTEP 5.501"
assert (fields["symmetry_equiv_pos_as_xyz"] == lta_sep_strip).all()
assert fields["cell_length_a"] == 12.023414845123691
assert fields["cell_length_b"] == 12.023414845123691
assert fields["cell_length_c"] == 12.023414845123691
assert fields["cell_angle_alpha"] == 90.0
assert fields["cell_angle_beta"] == 90.0
assert fields["cell_angle_gamma"] == 90.0
assert (fields["atom_site_label"] == ["O1", "O13", "O25", "Si1"]).all()
assert (
fields["atom_site_fract_x"] == [-1.220667052947635, -0.292509343078465, -1.110956438805889, -1.183699077638015]
).all()
assert (fields["atom_site_fract_y"] == [1.0, 1.0, 1.110956438805889, 1.0]).all()
assert (fields["atom_site_fract_z"] == [0.5, 1.292509343078465, 0.345757991600433, 0.370366544189800]).all()
assert (fields["atom_site_U_iso_or_equiv"] == 0.0100).all()
assert fields["atom_site_U_iso_or_equiv"].shape == (4,)
assert (fields["atom_site_occupancy"] == 1.0).all()
assert fields["atom_site_occupancy"].shape == (4,)
assert len(fields) == 15
