def __init__(self, composition, thermodata, temperature=298):
"""
Args:
composition:
Composition of the entry. For flexibility, this can take the
form of all the typical input taken by a Composition, including
a {symbol: amt} dict, a string formula, and others.
thermodata:
A sequence of ThermoData associated with the entry.
temperature:
A temperature for the entry in Kelvin. Defaults to 298K.
"""
comp = Composition(composition)
self._thermodata = thermodata
found = False
enthalpy = float("inf")
for data in self._thermodata:
if data.type == "fH" and data.value < enthalpy and \
(data.phaseinfo != "gas" and data.phaseinfo != "liquid"):
enthalpy = data.value
found = True
if not found:
raise ValueError("List of Thermodata does not contain enthalpy "
"values.")
self.temperature = temperature
PDEntry.__init__(self, comp, enthalpy)
def __init__(self, composition, energy, correction=0.0, parameters=None,
data=None, entry_id=None):
"""
Args:
composition:
Composition of the entry. For flexibility, this can take the
form of all the typical input taken by a Composition, including
a {symbol: amt} dict, a string formula, and others.
energy:
Energy of the entry. Usually the final calculated energy from
VASP or other electronic structure codes.
correction:
A correction to be applied to the energy. This is used to
modify the energy for certain analyses. Defaults to 0.0.
parameters:
An optional dict of parameters associated with the entry.
Defaults to None.
data:
An optional dict of any additional data associated with the
entry. Defaults to None.
entry_id:
An optional id to uniquely identify the entry.
"""
comp = Composition(composition)
PDEntry.__init__(self, comp, energy)
self.correction = correction
self.parameters = parameters if parameters else {}
self.data = data if data else {}
self.entry_id = entry_id
def __init__(self, composition, energy, correction=0.0, parameters=None,
data=None, entry_id=None, attribute=None):
"""
Initializes a ComputedEntry.
Args:
composition (Composition): Composition of the entry. For
flexibility, this can take the form of all the typical input
taken by a Composition, including a {symbol: amt} dict,
a string formula, and others.
energy (float): Energy of the entry. Usually the final calculated
energy from VASP or other electronic structure codes.
correction (float): A correction to be applied to the energy.
This is used to modify the energy for certain analyses.
Defaults to 0.0.
parameters (dict): An optional dict of parameters associated with
the entry. Defaults to None.
data (dict): An optional dict of any additional data associated
with the entry. Defaults to None.
entry_id (obj): An optional id to uniquely identify the entry.
attribute: Optional attribute of the entry. This can be used to
specify that the entry is a newly found compound, or to specify
a particular label for the entry, or else ... Used for further
analysis and plotting purposes. An attribute can be anything
but must be MSONable.
"""
comp = Composition(composition)
PDEntry.__init__(self, comp, energy, attribute=attribute)
self.correction = correction
self.parameters = parameters if parameters else {}
self.data = data if data else {}
self.entry_id = entry_id
self._attribute = attribute
def __init__(self,
composition,
energy,
correction=0.0,
parameters=None,
data=None,
entry_id=None):
"""
Args:
composition:
Composition of the entry. For flexibility, this can take the
form of all the typical input taken by a Composition, including
a {symbol: amt} dict, a string formula, and others.
energy:
Energy of the entry. Usually the final calculated energy from
VASP or other electronic structure codes.
correction:
A correction to be applied to the energy. This is used to
modify the energy for certain analyses. Defaults to 0.0.
parameters:
An optional dict of parameters associated with the entry.
Defaults to None.
data:
An optional dict of any additional data associated with the
entry. Defaults to None.
entry_id:
An optional id to uniquely identify the entry.
"""
comp = Composition(composition)
PDEntry.__init__(self, comp, energy)
self.correction = correction
self.parameters = parameters if parameters else {}
self.data = data if data else {}
self.entry_id = entry_id
def __init__(self, composition, thermodata, temperature=298):
"""
Args:
composition:
Composition of the entry. For flexibility, this can take the
form of all the typical input taken by a Composition, including
a {symbol: amt} dict, a string formula, and others.
thermodata:
A sequence of ThermoData associated with the entry.
temperature:
A temperature for the entry in Kelvin. Defaults to 298K.
"""
comp = Composition(composition)
self._thermodata = thermodata
found = False
enthalpy = float("inf")
for data in self._thermodata:
if data.type == "fH" and data.value < enthalpy and \
(data.phaseinfo != "gas" and data.phaseinfo != "liquid"):
enthalpy = data.value
found = True
if not found:
raise ValueError("List of Thermodata does not contain enthalpy "
"values.")
self.temperature = temperature
PDEntry.__init__(self, comp, enthalpy)
def __init__(self, composition, energy, correction=0.0, parameters=None,
data=None, entry_id=None, attribute=None):
"""
Args:
composition:
Composition of the entry. For flexibility, this can take the
form of all the typical input taken by a Composition, including
a {symbol: amt} dict, a string formula, and others.
energy:
Energy of the entry. Usually the final calculated energy from
VASP or other electronic structure codes.
correction:
A correction to be applied to the energy. This is used to
modify the energy for certain analyses. Defaults to 0.0.
parameters:
An optional dict of parameters associated with the entry.
Defaults to None.
data:
An optional dict of any additional data associated with the
entry. Defaults to None.
entry_id:
An optional id to uniquely identify the entry.
attribute:
Optional attribute of the entry. This can be used to specify that
the entry is a newly found compound, or to specify a particular label for
the entry, or else ... Used for further analysis and plotting purposes.
An attribute can be anything but must be MSONable.
"""
comp = Composition(composition)
PDEntry.__init__(self, comp, energy, attribute=attribute)
self.correction = correction
self.parameters = parameters if parameters else {}
self.data = data if data else {}
self.entry_id = entry_id
self._attribute = attribute
def __init__(self, composition, thermodata, temperature=298):
comp = Composition(composition)
self._thermodata = thermodata
found = False
enthalpy = float("inf")
for data in self._thermodata:
if data.type == "fH" and data.value < enthalpy and \
(data.phaseinfo != "gas" and data.phaseinfo != "liquid"):
enthalpy = data.value
found = True
if not found:
raise ValueError("List of Thermodata does not contain enthalpy "
"values.")
self.temperature = temperature
PDEntry.__init__(self, comp, enthalpy)
def __init__(self, composition, thermodata, temperature=298):
comp = Composition(composition)
self._thermodata = thermodata
found = False
enthalpy = float("inf")
for data in self._thermodata:
if data.type == "fH" and data.value < enthalpy and \
(data.phaseinfo != "gas" and data.phaseinfo != "liquid"):
enthalpy = data.value
found = True
if not found:
raise ValueError("List of Thermodata does not contain enthalpy "
"values.")
self.temperature = temperature
PDEntry.__init__(self, comp, enthalpy)
