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Add test cases for new geometries
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@ralf-meyer
ralf-meyer committed Feb 17, 2024
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Showing 4 changed files with 182 additions and 2 deletions.
9 changes: 9 additions & 0 deletions tests/inputs/geometry_type/linear.xyz
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7
02/17/2024 14:53, XYZ structure generated by mol3D Class, molSimplify
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O 2.120000 0.000000 0.000000
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H -2.726184 -0.463603 -0.631029
84 changes: 84 additions & 0 deletions tests/inputs/geometry_type/square_antiprismatic.xyz
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82

Zr 0.19770 4.54500 1.35640
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84 changes: 84 additions & 0 deletions tests/inputs/geometry_type/tricapped_trigonal_prismatic.xyz
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Y 0.19770 4.54500 1.35640
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7 changes: 5 additions & 2 deletions tests/test_mol3D.py
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Expand Up @@ -108,6 +108,7 @@ def test_mutating_atoms():


@pytest.mark.parametrize('name, coordination_number, geometry_str', [
('linear', 2, 'linear'),
('trigonal_planar', 3, 'trigonal planar'),
('t_shape', 3, 'T shape'),
('trigonal_pyramidal', 3, 'trigonal pyramidal'),
Expand All @@ -121,7 +122,9 @@ def test_mutating_atoms():
# ('pentagonal_pyramidal', 6, 'pentagonal pyramidal'),
('trigonal_prismatic', 6, 'trigonal prismatic'),
# ('pentagonal_bipyramidal', 7, 'pentagonal bipyramidal')
])
# ('square_antiprismatic', 8, 'square antiprismatic'),
# ('tricapped_trigonal_prismatic', 9, 'tricapped trigonal prismatic'),
])
def test_get_geometry_type(name, coordination_number, geometry_str):
xyz_file = resource_filename(
Requirement.parse("molSimplify"),
Expand All @@ -130,7 +133,7 @@ def test_get_geometry_type(name, coordination_number, geometry_str):
mol = mol3D()
mol.readfromxyz(xyz_file)

geo_report = mol.get_geometry_type(num_coord=coordination_number)
geo_report = mol.get_geometry_type(num_coord=coordination_number, debug=True)

assert geo_report['geometry'] == geometry_str
assert geo_report['allconnect'] is False
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