def create_incar(xsdname, args):
""""""
if os.path.exists('INCAR'):
return 'INCAR already exists, not changed.\n'
incar = InCar()
if args.task:
task = args.task
incar.quickgen(args.task)
else:
task = 'SC'
content = 'INCAR -->\n'
content += ' Task is %s\n' %task
if PY2:
pname_value_pairs = args.__dict__.iteritems()
else:
pname_value_pairs = args.__dict__.items()
for pname, value in pname_value_pairs :
if (value is not None):
if pname in incar.pnames:
incar.set(pname, value)
else:
if (pname in INCAR_PARAMETERS.keys()):
incar.add(pname, value)
content += " {} -> {}\n".format(pname, value)
#incar.set('SYSTEM', xsdname)
incar.tofile(verbos=False)
content += '\n'
return content
distance = np.linalg.norm(b)
# Create fort.188
content = '1\n3\n6\n4\n0.04\n%-5d%-5d%f\n0\n' % \
(atom_idxs[0]+1, atom_idxs[1]+1, distance)
with open('fort.188', 'w') as f:
f.write(content)
_logger.info("fort.188 has been created.")
_logger.info('-' * 20)
_logger.info("atom number: {:<5d}{:<5d}".format(
atom_idxs[0] + 1, atom_idxs[1] + 1))
_logger.info("atom name: {} {}".format(*atom_names))
_logger.info("distance: {:f}".format(distance))
_logger.info('-' * 20)
# Set IBRION = 1
incar.set('IBRION', 1)
_logger.info("{} -> {}".format("IBRION", "1"))
if PY2:
pname_value_pairs = args.__dict__.iteritems()
else:
pname_value_pairs = args.__dict__.items()
for pname, value in pname_value_pairs:
if (value is not None) and (pname in incar.pnames):
incar.set(pname, value)
_logger.info("{} -> {}".format(pname, value))
# Generate new INCAR file.
incar.tofile()
distance = np.linalg.norm(b)
# Create fort.188
content = '1\n3\n6\n4\n0.04\n%-5d%-5d%f\n0\n' % \
(atom_idxs[0]+1, atom_idxs[1]+1, distance)
with open('fort.188', 'w') as f:
f.write(content)
_logger.info("fort.188 has been created.")
_logger.info('-'*20)
_logger.info("atom number: {:<5d}{:<5d}".format(atom_idxs[0]+1, atom_idxs[1]+1))
_logger.info("atom name: {} {}".format(*atom_names))
_logger.info("distance: {:f}".format(distance))
_logger.info('-'*20)
# Set IBRION = 1
incar.set('IBRION', 1)
_logger.info("{} -> {}".format("IBRION", "1"))
if PY2:
pname_value_pairs = args.__dict__.iteritems()
else:
pname_value_pairs = args.__dict__.items()
for pname, value in pname_value_pairs :
if (value is not None) and (pname in incar.pnames):
incar.set(pname, value)
_logger.info("{} -> {}".format(pname, value))
# Generate new INCAR file.
incar.tofile()
