def test_parameter_del(self):
" Make sure we can remove parameters correctly. "
filename = path + "/INCAR"
incar = InCar(filename)
# Check before deletion.
self.assertTrue(hasattr(incar, "ISIF"))
self.assertTrue("ISIF" in incar.pnames)
pname, value = incar.pop("ISIF")
# Check after deletion.
self.assertEqual(pname, "ISIF")
self.assertEqual(value, "2")
self.assertFalse(hasattr(incar, "ISIF"))
self.assertFalse("ISIF" in incar.pnames)
def test_parameter_del(self):
" Make sure we can remove parameters correctly. "
filename = path + "/INCAR"
incar = InCar(filename)
# Check before deletion.
self.assertTrue(hasattr(incar, "ISIF"))
self.assertTrue("ISIF" in incar.pnames)
pname, value = incar.pop("ISIF")
# Check after deletion.
self.assertEqual(pname, "ISIF")
self.assertEqual(value, "2")
self.assertFalse(hasattr(incar, "ISIF"))
self.assertFalse("ISIF" in incar.pnames)
else:
import subprocess
_logger = logging.getLogger("vaspy.script")
if "__main__" == __name__:
incar = InCar()
# Move files.
cmd = "cp ../KPOINTS ./"
status, output = subprocess.getstatusoutput(cmd)
if status:
raise ValueError(output)
_logger.info(cmd)
# Change INCAR parameters.
parameters = [("IBRION", 5), ("POTIM", 0.05), ("ISIF", 0), ("NFREE", 2)]
for pname, value in parameters:
if hasattr(incar, pname):
incar.set(pname, value)
else:
incar.add(pname, value)
_logger.info("{} --> {}".format(pname, value))
incar.pop("NCORE")
_logger.info("Remove Paramter NCORE")
incar.tofile()
