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