def test_setup(self):
if "VASP_PSP_DIR" not in os.environ:
os.environ["VASP_PSP_DIR"] = test_dir
os.chdir(os.path.join(test_dir, 'setup_neb'))
v = VaspNEBJob("hello", half_kpts=True)
v.setup()
incar = Incar.from_file("INCAR")
count = multiprocessing.cpu_count()
if count > 1:
self.assertGreater(incar["NPAR"], 1)
kpt = Kpoints.from_file("KPOINTS")
kpt_pre = Kpoints.from_file("KPOINTS.orig")
self.assertEqual(kpt_pre.style.name, "Monkhorst")
self.assertEqual(kpt.style.name, "Gamma")
shutil.copy("KPOINTS.orig", "KPOINTS")
os.remove("INCAR.orig")
os.remove("KPOINTS.orig")
os.remove("POTCAR.orig")
poscars = glob.glob("[0-9][0-9]/POSCAR.orig")
for p in poscars:
os.remove(p)
def test_setup(self):
if "VASP_PSP_DIR" not in os.environ:
os.environ["VASP_PSP_DIR"] = test_dir
os.chdir(os.path.join(test_dir, 'setup_neb'))
v = VaspNEBJob("hello", half_kpts=True)
v.setup()
incar = Incar.from_file("INCAR")
count = multiprocessing.cpu_count()
if count > 1:
self.assertGreater(incar["NPAR"], 1)
kpt = Kpoints.from_file("KPOINTS")
kpt_pre = Kpoints.from_file("KPOINTS.orig")
self.assertEqual(kpt_pre.style.name, "Monkhorst")
self.assertEqual(kpt.style.name, "Gamma")
shutil.copy("KPOINTS.orig", "KPOINTS")
os.remove("INCAR.orig")
os.remove("KPOINTS.orig")
os.remove("POTCAR.orig")
poscars = glob.glob("[0-9][0-9]/POSCAR.orig")
for p in poscars:
os.remove(p)
def test_setup(self):
with cd(os.path.join(test_dir, 'setup_neb')):
with ScratchDir('.', copy_from_current_on_enter=True) as d:
v = VaspNEBJob("hello", half_kpts=True)
v.setup()
incar = Incar.from_file("INCAR")
count = multiprocessing.cpu_count()
if count > 3:
self.assertGreater(incar["NPAR"], 1)
kpt = Kpoints.from_file("KPOINTS")
kpt_pre = Kpoints.from_file("KPOINTS.orig")
self.assertEqual(kpt_pre.style.name, "Monkhorst")
self.assertEqual(kpt.style.name, "Gamma")
def test_setup(self):
with cd(os.path.join(test_dir, 'setup_neb')):
with ScratchDir('.', copy_from_current_on_enter=True) as d:
v = VaspNEBJob("hello", half_kpts=True)
v.setup()
incar = Incar.from_file("INCAR")
count = multiprocessing.cpu_count()
if count > 3:
self.assertGreater(incar["NPAR"], 1)
kpt = Kpoints.from_file("KPOINTS")
kpt_pre = Kpoints.from_file("KPOINTS.orig")
self.assertEqual(kpt_pre.style.name, "Monkhorst")
self.assertEqual(kpt.style.name, "Gamma")
