def test_significant_figures(self):
si = 14
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
# Silicon structure for testing.
latt = [[3.8401979337, 0.00, 0.00], [1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]]
struct = Structure(latt, [si, si], coords)
poscar = Poscar(struct)
expected_str = '''Si2
1.0
3.84 0.00 0.00
1.92 3.33 0.00
0.00 -2.22 3.14
Si
2
direct
0.00 0.00 0.00 Si
0.75 0.50 0.75 Si
'''
actual_str = poscar.get_string(significant_figures=2)
self.assertEqual(actual_str, expected_str, "Wrong POSCAR output!")
def test_significant_figures(self):
si = 14
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
# Silicon structure for testing.
latt = [[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]]
struct = Structure(latt, [si, si], coords)
poscar = Poscar(struct)
expected_str = '''Si2
1.0
3.84 0.00 0.00
1.92 3.33 0.00
0.00 -2.22 3.14
Si
2
direct
0.00 0.00 0.00 Si
0.75 0.50 0.75 Si
'''
actual_str = poscar.get_string(significant_figures=2)
self.assertEqual(actual_str, expected_str, "Wrong POSCAR output!")
def run_aconvasp_command(command, structure):
"""
Helper function for calling aconvasp with different arguments
"""
poscar = Poscar(structure)
p = subprocess.Popen(command, stdout=subprocess.PIPE,
stdin=subprocess.PIPE,
stderr=subprocess.PIPE)
output = p.communicate(input=poscar.get_string())
return output
def run_aconvasp_command(command, structure):
"""
Helper function for calling aconvasp with different arguments
"""
poscar = Poscar(structure)
p = subprocess.Popen(command, stdout=subprocess.PIPE,
stdin=subprocess.PIPE,
stderr=subprocess.PIPE)
output = p.communicate(input=poscar.get_string())
return output
