def get_string(self, sort_keys=False, pretty=False):
"""
Returns a string representation of the input file. The reason why this
method is different from the __str__ method is to provide options for
pretty printing.
Args:
sort_keys (bool): Set to True to sort the INCAR parameters
alphabetically. Defaults to False.
pretty (bool): Set to True for pretty aligned output. Defaults
to False.
"""
keys = self.keys()
lines = []
for k in keys:
if isinstance(self[k], list):
lines.append([k, " ".join([str(i) for i in self[k]])])
else:
lines.append([k, self[k]])
if pretty:
return str(
tabulate([[l[0], "", l[1]] for l in lines], tablefmt="plain"))
return str_delimited(lines, None, "\t") + "\n"
def get_string(self, sort_keys=False, pretty=False, comment='#'):
"""
Returns a string representation of the INCAR. The reason why this
method is different from the __str__ method is to provide options for
pretty printing.
Args:
sort_keys (bool): Set to True to sort the INCAR parameters
alphabetically. Defaults to False.
pretty (bool): Set to True for pretty aligned output. Defaults
to False.
"""
keys = self.keys()
if sort_keys:
keys = sorted(keys)
lines = []
for k in keys:
if k == "MAGMOM" and isinstance(self[k], list):
value = []
if (isinstance(self[k][0], list) or isinstance(self[k][0], Magmom)) and \
(self.get("LSORBIT") or self.get("LNONCOLLINEAR")):
value.append(" ".join(str(i) for j in self[k] for i in j))
elif self.get("LSORBIT") or self.get("LNONCOLLINEAR"):
for m, g in itertools.groupby(self[k]):
value.append("3*{}*{}".format(len(tuple(g)), m))
else:
# float() to ensure backwards compatibility between
# float magmoms and Magmom objects
for m, g in itertools.groupby(self[k], lambda x: float(x)):
value.append("{}*{}".format(len(tuple(g)), m))
lines.append([k, " ".join(value)])
elif isinstance(self[k], list):
lines.append([k, " ".join([str(i) for i in self[k]])])
else:
lines.append([k, self[k]])
if pretty:
return comment + str(
tabulate([[l[0], "=", l[1]] for l in lines], tablefmt="plain"))
else:
return comment + str_delimited(lines, None, " = ") + "\n"
def get_string(self, sort_keys=False, pretty=False):
"""
Returns a string representation of the Tags. The reason why this
method is different from the __str__ method is to provide options
for pretty printing.
Args:
sort_keys: Set to True to sort the Feff parameters alphabetically.
Defaults to False.
pretty: Set to True for pretty aligned output. Defaults to False.
Returns:
String representation of Tags.
"""
keys = self.keys()
if sort_keys:
keys = sorted(keys)
lines = []
for k in keys:
if isinstance(self[k], dict):
if k in ["ELNES", "EXELFS"]:
lines.append([k, self._stringify_val(self[k]["ENERGY"])])
beam_energy = self._stringify_val(self[k]["BEAM_ENERGY"])
beam_energy_list = beam_energy.split()
if int(beam_energy_list[1]
) == 0: # aver=0, specific beam direction
lines.append([beam_energy])
lines.append(
[self._stringify_val(self[k]["BEAM_DIRECTION"])])
else:
# no cross terms for orientation averaged spectrum
beam_energy_list[2] = str(0)
lines.append([self._stringify_val(beam_energy_list)])
lines.append([self._stringify_val(self[k]["ANGLES"])])
lines.append([self._stringify_val(self[k]["MESH"])])
lines.append([self._stringify_val(self[k]["POSITION"])])
else:
lines.append([k, self._stringify_val(self[k])])
if pretty:
return tabulate(lines)
else:
return str_delimited(lines, None, " ")
def get_string(self, sort_keys=False, pretty=False):
"""
Returns a string representation of the Tags. The reason why this
method is different from the __str__ method is to provide options
for pretty printing.
Args:
sort_keys: Set to True to sort the Feff parameters alphabetically.
Defaults to False.
pretty: Set to True for pretty aligned output. Defaults to False.
Returns:
String representation of Tags.
"""
keys = self.keys()
if sort_keys:
keys = sorted(keys)
lines = []
for k in keys:
if isinstance(self[k], dict):
if k in ["ELNES", "EXELFS"]:
lines.append([k, self._stringify_val(self[k]["ENERGY"])])
beam_energy = self._stringify_val(self[k]["BEAM_ENERGY"])
beam_energy_list = beam_energy.split()
if int(beam_energy_list[1]) == 0: # aver=0, specific beam direction
lines.append([beam_energy])
lines.append([self._stringify_val(self[k]["BEAM_DIRECTION"])])
else:
# no cross terms for orientation averaged spectrum
beam_energy_list[2] = str(0)
lines.append([self._stringify_val(beam_energy_list)])
lines.append([self._stringify_val(self[k]["ANGLES"])])
lines.append([self._stringify_val(self[k]["MESH"])])
lines.append([self._stringify_val(self[k]["POSITION"])])
else:
lines.append([k, self._stringify_val(self[k])])
if pretty:
return tabulate(lines)
else:
return str_delimited(lines, None, " ")