def test_postprocess(self):
with cd(os.path.join(test_dir, "postprocess")):
with ScratchDir(".", copy_from_current_on_enter=True):
shutil.copy("INCAR", "INCAR.backup")
v = VaspJob("hello",
final=False,
suffix=".test",
copy_magmom=True)
v.postprocess()
incar = Incar.from_file("INCAR")
incar_prev = Incar.from_file("INCAR.test")
for f in [
"INCAR",
"KPOINTS",
"CONTCAR",
"OSZICAR",
"OUTCAR",
"POSCAR",
"vasprun.xml",
]:
self.assertTrue(os.path.isfile(f"{f}.test"))
os.remove(f"{f}.test")
shutil.move("INCAR.backup", "INCAR")
self.assertAlmostEqual(incar["MAGMOM"],
[3.007, 1.397, -0.189, -0.189])
self.assertAlmostEqual(incar_prev["MAGMOM"], [5, -5, 0.6, 0.6])
def test_continue(self):
# Test the continuation functionality
with cd(os.path.join(test_dir, 'postprocess')):
# Test default functionality
with ScratchDir('.', copy_from_current_on_enter=True) as d:
v = VaspJob("hello", auto_continue=True)
v.setup()
self.assertTrue(os.path.exists("continue.json"), "continue.json not created")
v.setup()
self.assertEqual(Poscar.from_file("CONTCAR").structure,
Poscar.from_file("POSCAR").structure)
self.assertEqual(Incar.from_file('INCAR')['ISTART'], 1)
v.postprocess()
self.assertFalse(os.path.exists("continue.json"),
"continue.json not deleted after postprocessing")
# Test explicit action functionality
with ScratchDir('.', copy_from_current_on_enter=True) as d:
v = VaspJob("hello", auto_continue=[{"dict": "INCAR",
"action": {"_set": {"ISTART": 1}}}])
v.setup()
v.setup()
self.assertNotEqual(Poscar.from_file("CONTCAR").structure,
Poscar.from_file("POSCAR").structure)
self.assertEqual(Incar.from_file('INCAR')['ISTART'], 1)
v.postprocess()
def test_postprocess(self):
os.chdir(os.path.join(test_dir, 'postprocess'))
shutil.copy('INCAR', 'INCAR.backup')
v = VaspJob("hello", final=False, suffix=".test", copy_magmom=True)
v.postprocess()
incar = Incar.from_file("INCAR")
incar_prev = Incar.from_file("INCAR.test")
for f in ['INCAR', 'KPOINTS', 'CONTCAR', 'OSZICAR', 'OUTCAR',
'POSCAR', 'vasprun.xml']:
self.assertTrue(os.path.isfile('{}.test'.format(f)))
os.remove('{}.test'.format(f))
shutil.move('INCAR.backup', 'INCAR')
self.assertAlmostEqual(incar['MAGMOM'], [3.007, 1.397, -0.189, -0.189])
self.assertAlmostEqual(incar_prev["MAGMOM"], [5, -5, 0.6, 0.6])
def test_postprocess(self):
with cd(os.path.join(test_dir, 'postprocess')):
with ScratchDir('.', copy_from_current_on_enter=True) as d:
shutil.copy('INCAR', 'INCAR.backup')
v = VaspJob("hello", final=False, suffix=".test", copy_magmom=True)
v.postprocess()
incar = Incar.from_file("INCAR")
incar_prev = Incar.from_file("INCAR.test")
for f in ['INCAR', 'KPOINTS', 'CONTCAR', 'OSZICAR', 'OUTCAR',
'POSCAR', 'vasprun.xml']:
self.assertTrue(os.path.isfile('{}.test'.format(f)))
os.remove('{}.test'.format(f))
shutil.move('INCAR.backup', 'INCAR')
self.assertAlmostEqual(incar['MAGMOM'], [3.007, 1.397, -0.189, -0.189])
self.assertAlmostEqual(incar_prev["MAGMOM"], [5, -5, 0.6, 0.6])
