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_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)
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)