def test_postprocess(self):
neb_outputs = ['INCAR', 'KPOINTS', 'POTCAR', 'vasprun.xml']
neb_sub_outputs = [
'CHG', 'CHGCAR', 'CONTCAR', 'DOSCAR', 'EIGENVAL', 'IBZKPT',
'PCDAT', 'POSCAR', 'REPORT', 'PROCAR', 'OSZICAR', 'OUTCAR',
'WAVECAR', 'XDATCAR'
]
os.chdir(os.path.join(test_dir, 'postprocess_neb'))
postprocess_neb = os.path.abspath(".")
v = VaspNEBJob("hello", final=False, suffix=".test")
v.postprocess()
for f in neb_outputs:
self.assertTrue(os.path.isfile('{}.test'.format(f)))
os.remove('{}.test'.format(f))
sub_folders = glob.glob("[0-9][0-9]")
for sf in sub_folders:
os.chdir(os.path.join(postprocess_neb, sf))
for f in neb_sub_outputs:
if os.path.exists(f):
self.assertTrue(os.path.isfile('{}.test'.format(f)))
os.remove('{}.test'.format(f))
def test_postprocess(self):
neb_outputs = ["INCAR", "KPOINTS", "POTCAR", "vasprun.xml"]
neb_sub_outputs = [
"CHG",
"CHGCAR",
"CONTCAR",
"DOSCAR",
"EIGENVAL",
"IBZKPT",
"PCDAT",
"POSCAR",
"REPORT",
"PROCAR",
"OSZICAR",
"OUTCAR",
"WAVECAR",
"XDATCAR",
]
with cd(os.path.join(test_dir, "postprocess_neb")):
postprocess_neb = os.path.abspath(".")
v = VaspNEBJob("hello", final=False, suffix=".test")
v.postprocess()
for f in neb_outputs:
self.assertTrue(os.path.isfile(f"{f}.test"))
os.remove(f"{f}.test")
sub_folders = glob.glob("[0-9][0-9]")
for sf in sub_folders:
os.chdir(os.path.join(postprocess_neb, sf))
for f in neb_sub_outputs:
if os.path.exists(f):
self.assertTrue(os.path.isfile(f"{f}.test"))
os.remove(f"{f}.test")
def test_postprocess(self):
neb_outputs = ['INCAR', 'KPOINTS', 'POTCAR', 'vasprun.xml']
neb_sub_outputs = ['CHG', 'CHGCAR', 'CONTCAR', 'DOSCAR',
'EIGENVAL', 'IBZKPT', 'PCDAT', 'POSCAR',
'REPORT', 'PROCAR', 'OSZICAR', 'OUTCAR',
'WAVECAR', 'XDATCAR']
with cd(os.path.join(test_dir, 'postprocess_neb')):
postprocess_neb = os.path.abspath(".")
v = VaspNEBJob("hello", final=False, suffix=".test")
v.postprocess()
for f in neb_outputs:
self.assertTrue(os.path.isfile('{}.test'.format(f)))
os.remove('{}.test'.format(f))
sub_folders = glob.glob("[0-9][0-9]")
for sf in sub_folders:
os.chdir(os.path.join(postprocess_neb, sf))
for f in neb_sub_outputs:
if os.path.exists(f):
self.assertTrue(os.path.isfile('{}.test'.format(f)))
os.remove('{}.test'.format(f))
