def setUpClass(cls):
cls.es_list = list()
file_list = ["vasprun_1.xml", "vasprun_2.xml"]
for f in file_list:
vp = Vasprun()
direc = os.path.abspath(
os.path.join(os.path.dirname(os.path.abspath(__file__)),
"../../static/vasp_test_files/vasprun_samples"))
filename = posixpath.join(direc, f)
vp.from_file(filename)
es = vp.get_electronic_structure()
cls.es_list.append(es)
def setUp(self):
self.es_list = list()
file_list = ["vasprun_1.xml", "vasprun_2.xml"]
for f in file_list:
vp = Vasprun()
self.assertIsInstance(vp.vasprun_dict, dict)
direc = os.path.abspath(
os.path.join(os.path.dirname(os.path.abspath(__file__)),
"../../static/vasprun_samples"))
filename = posixpath.join(direc, f)
vp.from_file(filename)
es = vp.get_electronic_structure()
self.es_list.append(es)
def setUpClass(cls):
cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.vp_list = list()
cls.direc = os.path.join(cls.file_location,
"../static/vasp_test_files/vasprun_samples")
file_list = sorted(os.listdir(cls.direc))
del file_list[file_list.index("vasprun_spoilt.xml")]
cls.num_species = [3, 1, 2, 2, 3, 4, 2]
for f in file_list:
vp = Vasprun()
filename = posixpath.join(cls.direc, f)
vp.from_file(filename)
cls.vp_list.append(vp)
def setUp(self):
self.file_location = os.path.dirname(os.path.abspath(__file__))
self.vp_list = list()
direc = os.path.join(self.file_location,
"../static/vasp_test_files/vasprun_samples")
file_list = sorted(os.listdir(direc))
del file_list[file_list.index("vasprun_spoilt.xml")]
self.num_species = [3, 1, 2, 2, 3, 4]
for f in file_list:
vp = Vasprun()
self.assertIsInstance(vp.vasprun_dict, dict)
filename = posixpath.join(direc, f)
vp.from_file(filename)
self.vp_list.append(vp)
vp = Vasprun()
filename = posixpath.join(direc, "vasprun_spoilt.xml")
self.assertRaises(VasprunError, vp.from_file, filename)
def test_from_file(self):
vp = Vasprun()
filename = posixpath.join(self.direc, "vasprun_spoilt.xml")
self.assertRaises(VasprunError, vp.from_file, filename)