def test_vasp_kpoints_setup_from_keyword(self):
kdict = dict()
kdict["mast_kpoints"] = [3, 3, 3, "M"]
myvc = VaspChecker(name="childdir", program_keys=kdict)
mykpt = myvc._vasp_kpoints_setup()
kpt_compare = pymatgen.io.vaspio.Kpoints.from_file("files/KPOINTS_333M")
self.assertEqual(kpt_compare.kpts[0][0], mykpt.kpts[0][0])
self.assertEqual(kpt_compare.kpts[0][1], mykpt.kpts[0][1])
self.assertEqual(kpt_compare.kpts[0][2], mykpt.kpts[0][2])
self.assertEqual(kpt_compare.num_kpts, mykpt.num_kpts)
self.assertEqual(kpt_compare.style, mykpt.style)
os.remove("childdir/KPOINTS")
kdict["mast_kpoints"] = [1, 2, 5, "G"]
myvc = VaspChecker(name="childdir", program_keys=kdict)
mykpt = myvc._vasp_kpoints_setup()
kpt_compare = pymatgen.io.vaspio.Kpoints.from_file("files/KPOINTS_125G")
self.assertEqual(kpt_compare.kpts[0][0], mykpt.kpts[0][0])
self.assertEqual(kpt_compare.kpts[0][1], mykpt.kpts[0][1])
self.assertEqual(kpt_compare.kpts[0][2], mykpt.kpts[0][2])
self.assertEqual(kpt_compare.num_kpts, mykpt.num_kpts)
self.assertEqual(kpt_compare.style, mykpt.style)
os.remove("childdir/KPOINTS")
kdict["mast_kpoints"] = [2, 2, 2, "throw error"]
myvc = VaspChecker(name="childdir", program_keys=kdict)
self.assertRaises(MASTError, myvc._vasp_kpoints_setup)
def test_vasp_kpoints_setup_from_keyword(self):
kdict = dict()
kdict['mast_kpoints'] = [3, 3, 3, "M"]
myvc = VaspChecker(name="childdir", program_keys=kdict)
mykpt = myvc._vasp_kpoints_setup()
kpt_compare = pymatgen.io.vaspio.Kpoints.from_file(
"files/KPOINTS_333M")
self.assertEqual(kpt_compare.kpts[0][0], mykpt.kpts[0][0])
self.assertEqual(kpt_compare.kpts[0][1], mykpt.kpts[0][1])
self.assertEqual(kpt_compare.kpts[0][2], mykpt.kpts[0][2])
self.assertEqual(kpt_compare.num_kpts, mykpt.num_kpts)
self.assertEqual(kpt_compare.style, mykpt.style)
os.remove("childdir/KPOINTS")
kdict['mast_kpoints'] = [1, 2, 5, "G"]
myvc = VaspChecker(name="childdir", program_keys=kdict)
mykpt = myvc._vasp_kpoints_setup()
kpt_compare = pymatgen.io.vaspio.Kpoints.from_file(
"files/KPOINTS_125G")
self.assertEqual(kpt_compare.kpts[0][0], mykpt.kpts[0][0])
self.assertEqual(kpt_compare.kpts[0][1], mykpt.kpts[0][1])
self.assertEqual(kpt_compare.kpts[0][2], mykpt.kpts[0][2])
self.assertEqual(kpt_compare.num_kpts, mykpt.num_kpts)
self.assertEqual(kpt_compare.style, mykpt.style)
os.remove("childdir/KPOINTS")
kdict['mast_kpoints'] = [2, 2, 2, "throw error"]
myvc = VaspChecker(name="childdir", program_keys=kdict)
self.assertRaises(MASTError, myvc._vasp_kpoints_setup)
def test_vasp_kpoints_setup_from_metafile(self):
kdict = dict()
mymeta = MASTFile("childdir/metadata.txt")
mymeta.data.append("kpoints = 3x1x7 G 0.5 0.2 .1\n")
mymeta.to_file("childdir/metadata.txt")
mymeta2 = MASTFile("childdir/metadata.txt")
print mymeta2.data
myvc = VaspChecker(name="childdir", program_keys=kdict)
mykpt = myvc._vasp_kpoints_setup()
kpt_compare = pymatgen.io.vaspio.Kpoints.from_file("files/KPOINTS_317G")
self.assertEqual(kpt_compare.kpts[0][0], mykpt.kpts[0][0])
self.assertEqual(kpt_compare.kpts[0][1], mykpt.kpts[0][1])
self.assertEqual(kpt_compare.kpts[0][2], mykpt.kpts[0][2])
self.assertEqual(kpt_compare.num_kpts, mykpt.num_kpts)
self.assertEqual(kpt_compare.style, mykpt.style)
# self.assertEqual(kpt_compare.kpts_shift, mykpt.kpts_shift)
self.assertEqual((0.5, 0.2, 0.1), mykpt.kpts_shift)
def test_vasp_kpoints_setup_from_metafile(self):
kdict = dict()
mymeta = MASTFile("childdir/metadata.txt")
mymeta.data.append("kpoints = 3x1x7 G 0.5 0.2 .1\n")
mymeta.to_file("childdir/metadata.txt")
mymeta2 = MASTFile("childdir/metadata.txt")
print mymeta2.data
myvc = VaspChecker(name="childdir", program_keys=kdict)
mykpt = myvc._vasp_kpoints_setup()
kpt_compare = pymatgen.io.vaspio.Kpoints.from_file(
"files/KPOINTS_317G")
self.assertEqual(kpt_compare.kpts[0][0], mykpt.kpts[0][0])
self.assertEqual(kpt_compare.kpts[0][1], mykpt.kpts[0][1])
self.assertEqual(kpt_compare.kpts[0][2], mykpt.kpts[0][2])
self.assertEqual(kpt_compare.num_kpts, mykpt.num_kpts)
self.assertEqual(kpt_compare.style, mykpt.style)
#self.assertEqual(kpt_compare.kpts_shift, mykpt.kpts_shift)
self.assertEqual((0.5, 0.2, 0.1), mykpt.kpts_shift)
