def test_static_run_correction(self):
shutil.copy("OSZICAR.empty", "OSZICAR")
s1 = Structure.from_file("POSCAR")
incar = Incar.from_file("INCAR")
# Test for NSW 0
incar.update({"NSW": 0})
incar.write_file("INCAR")
h = VaspErrorHandler("vasp.out")
self.assertEqual(h.check(), True)
d = h.correct()
self.assertEqual(d["errors"], ["zpotrf"])
s2 = Structure.from_file("POSCAR")
self.assertAlmostEqual(s2.volume, s1.volume, 3)
self.assertEqual(Incar.from_file("INCAR")["ISYM"], 0)
# Test for ISIF 0-2
incar.update({"NSW": 99, "ISIF": 2})
incar.write_file("INCAR")
h = VaspErrorHandler("vasp.out")
self.assertEqual(h.check(), True)
d = h.correct()
self.assertEqual(d["errors"], ["zpotrf"])
s2 = Structure.from_file("POSCAR")
self.assertAlmostEqual(s2.volume, s1.volume, 3)
self.assertEqual(Incar.from_file("INCAR")["ISYM"], 0)
def test_first_step(self):
shutil.copy("OSZICAR.empty", "OSZICAR")
s1 = Structure.from_file("POSCAR")
h = VaspErrorHandler("vasp.out")
self.assertEqual(h.check(), True)
d = h.correct()
self.assertEqual(d["errors"], ["zpotrf"])
s2 = Structure.from_file("POSCAR")
self.assertAlmostEqual(s2.volume, s1.volume * 1.2**3, 3)
def test_potim_correction(self):
shutil.copy("OSZICAR.one_step", "OSZICAR")
s1 = Structure.from_file("POSCAR")
h = VaspErrorHandler("vasp.out")
self.assertEqual(h.check(), True)
d = h.correct()
self.assertEqual(d["errors"], ["zpotrf"])
s2 = Structure.from_file("POSCAR")
self.assertAlmostEqual(s2.volume, s1.volume, 3)
self.assertAlmostEqual(Incar.from_file("INCAR")["POTIM"], 0.25)
def run_task(self, fw_spec):
wd = os.getcwd()
try:
raw_struct = Structure.from_file(wd + "/POSCAR")
formula = raw_struct.composition.formula
structure = raw_struct.as_dict()
except:
formula = None
structure = None
cmd = env_chk(self["pyzfs_cmd"], fw_spec)
logger.info("Running command: {}".format(cmd))
return_code = subprocess.call([cmd], shell=True)
logger.info("Command {} finished running with returncode: {}".format(
cmd, return_code))
return FWAction(update_spec={
"structure": structure,
"formula": formula,
})