ThermoData#

class ThermoData(thermodata, name=None)[source]#

Bases: MSONable

Class to handle defect thermodynamics data

Class that handles dict of defect thermodynamics data.

Parameters:

thermodata (dict) –
Dict that contains the thermodynamic data, typically output from the methods in the DefectThermodynamics class. Keys of the dict are set as attributes of ThermoData.

Possible items are:

partial_pressures(list)
partial pressure values.

variable_defect_specie(str)
Name of variable defect species.

variable_concentrations(list)
Concentrations of variable species.

defect_concentrations(list)
DefectConcentrations objects (cm^-3).

carrier_concentrations(list)
Tuples with intrinsic carriers concentrations (holes,electrons) in cm^-3.

conductivities(list)
Conductivity values (in S/m).

fermi_levels(list)
Fermi level values in eV.

temperatures(list)
Temperature values in K.
name (str) – Name to assign to ThermoData.

Methods

`as_dict`
`from_dict`	Reconstitute a ThermoData object from a dict representation created using as_dict().
`from_json`	Build ThermoData object from json file or string.
`get_specific_pressures`	Get ThermoData object only for specific pressure values.
`items`
`keys`
`load`	Load an instance from a JSON file written by `save()`.
`save`	Serialize the instance to JSON on disk, pickling fields if needed.
`set_data`	Set data dictionary.
`to_json`	Save ThermoData object as json string or file
`unsafe_hash`	Return a hash of the current object.
`validate_monty_v1`	Pydantic validator with correct signature for pydantic v1.x.
`validate_monty_v2`	Pydantic validator with correct signature for pydantic v2.x.
`values`

Attributes

REDIRECT

classmethod from_dict(d)[source]#

Reconstitute a ThermoData object from a dict representation created using as_dict().

static from_json(path_or_string)[source]#

Build ThermoData object from json file or string.

Parameters:: path_or_string (str) – If an existing path to a file is given the object is constructed reading the json file. Otherwise it will be read as a string.
Return type:: ThermoData object.

get_specific_pressures(p_values)[source]#

Get ThermoData object only for specific pressure values. The closest pressure value present in list is chosen for each provided value.

to_json(path=None)[source]#

Save ThermoData object as json string or file

Parameters:: path (str) – Path to the destination file. If None the name of ThermoData is used as filename.
Returns:: d – If path is not set a string is returned.
Return type:: str

ThermoData