def test_multiframe_file():
p = XYZParser()
expected = [{
'natoms':
5,
'comment':
'i = 1, E = -8.0633022872',
'atoms': [('C', (5.0, 5.0, 5.0)),
('H', (5.6401052216, 5.6401052216, 5.6401052216)),
('H', (4.3598947806, 4.3598947806, 5.6401052208)),
('H', (4.3598947806, 5.6401052208, 4.3598947806)),
('H', (5.6401052208, 4.3598947806, 4.3598947806))]
}, {
'natoms':
5,
'comment':
'i = 2, E = -8.0633022874',
'atoms': [('C', (5.0, 5.0, 5.0)),
('H', (5.6401902064, 5.6401902064, 5.6401902064)),
('H', (4.3598097942, 4.3598097942, 5.6401902063)),
('H', (4.3598097942, 5.6401902063, 4.3598097942)),
('H', (5.6401902063, 4.3598097942, 4.3598097942))]
}, {
'natoms':
5,
'comment':
'i = 3, E = -8.0632890314',
'atoms': [('C', (5.0, 5.0, 5.0)),
('H', (5.6401902064, 5.6401902064, 5.6401902064)),
('H', (4.3598097942, 4.3598097942, 5.6401902063)),
('H', (4.3598097942, 5.6401902063, 4.3598097942)),
('H', (5.6401902063, 4.3598097942, 4.3598097942))]
}]
with open('tests/test_xyz_parser-simple_multiframe_file.xyz', 'r') as f:
assert expected == p.parse(f)
def test_singleframe_string():
p = XYZParser()
s = '''
5
C 5.0000000000 5.0000000000 5.0000000000
H 5.6401902064 5.6401902064 5.6401902064
H 4.3598097942 4.3598097942 5.6401902063
H 4.3598097942 5.6401902063 4.3598097942
H 5.6401902063 4.3598097942 4.3598097942
'''
expected = [{
'natoms':
5,
'comment':
'',
'atoms': [('C', (5.0, 5.0, 5.0)),
('H', (5.6401902064, 5.6401902064, 5.6401902064)),
('H', (4.3598097942, 4.3598097942, 5.6401902063)),
('H', (4.3598097942, 5.6401902063, 4.3598097942)),
('H', (5.6401902063, 4.3598097942, 4.3598097942))]
}]
assert expected == p.parse(s)
