def test_setup(self):
with cd(test_dir):
with ScratchDir('.', copy_from_current_on_enter=True) as d:
v = VaspJob("hello")
v.setup()
incar = Incar.from_file("INCAR")
count = multiprocessing.cpu_count()
if count > 1:
self.assertGreater(incar["NPAR"], 1)
def test_setup(self):
with cd(test_dir):
with ScratchDir('.', copy_from_current_on_enter=True) as d:
v = VaspJob("hello")
v.setup()
incar = Incar.from_file("INCAR")
count = multiprocessing.cpu_count()
if count > 1:
self.assertGreater(incar["NPAR"], 1)
def test_setup(self):
with cd(test_dir):
with ScratchDir('.', copy_from_current_on_enter=True) as d:
v = VaspJob("hello", auto_npar=True)
v.setup()
incar = Incar.from_file("INCAR")
count = multiprocessing.cpu_count()
# Need at least 3 CPUs for NPAR to be greater than 1
if count > 3:
self.assertGreater(incar["NPAR"], 1)
def test_setup(self):
with cd(test_dir):
with ScratchDir('.', copy_from_current_on_enter=True) as d:
v = VaspJob("hello", auto_npar=True)
v.setup()
incar = Incar.from_file("INCAR")
count = multiprocessing.cpu_count()
# Need at least 3 CPUs for NPAR to be greater than 1
if count > 3:
self.assertGreater(incar["NPAR"], 1)
def test_setup_run_no_kpts(self):
# just make sure v.setup() and v.run() exit cleanly when no KPOINTS file is present
with cd(os.path.join(test_dir, "kspacing")):
with ScratchDir(".", copy_from_current_on_enter=True):
v = VaspJob("hello", auto_npar=True)
v.setup()
with self.assertRaises(FileNotFoundError):
# a FileNotFoundError indicates that v.run() tried to run
# subprocess.Popen(cmd, stdout=f_std, stderr=f_err) with
# cmd == "hello", so it successfully parsed the input file
# directory.
v.run()
def test_setup(self):
os.chdir(test_dir)
v = VaspJob("hello")
v.setup()
incar = Incar.from_file("INCAR")
count = multiprocessing.cpu_count()
if count > 1:
self.assertGreater(incar["NPAR"], 1)
shutil.copy("INCAR.orig", "INCAR")
os.remove("INCAR.orig")
os.remove("KPOINTS.orig")
os.remove("POTCAR.orig")
os.remove("POSCAR.orig")
def test_setup(self):
os.chdir(test_dir)
v = VaspJob("hello")
v.setup()
incar = Incar.from_file("INCAR")
count = multiprocessing.cpu_count()
if count > 1:
self.assertGreater(incar["NPAR"], 1)
shutil.copy("INCAR.orig", "INCAR")
os.remove("INCAR.orig")
os.remove("KPOINTS.orig")
os.remove("POTCAR.orig")
os.remove("POSCAR.orig")
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()
