PressureReservoirs#

class PressureReservoirs(res_dict, temperature=None, phase_diagram=None, mu_refs=None, are_chempots_delta=False)[source]#

Subclass of Reservoirs which contains temperature information. Useful for partial pressure analysis.

Class to handle dictionaries of chemical potentials. Works almost completely like a python dictionary.

Parameters:

res_dict (dict) – Dictionary with reservoir names as key and dictionaries of chemical potentials as values.
phase_diagram (PhaseDiagram) – PhaseDiagram object, useful to convert absolute chempots in referenced chempots.
mu_refs (dict) – Dictionary with chemical potentials of reference elements ({Element:chempot}). If the PhaseDiagram is provided mu_refs is taken from the mu_refs attribute.
are_chempots_delta (bool) – Set this variable to True if chempots in dictionary are referenced values.

Methods

`as_dict`	Json-serializable dict representation of a PressureReservoirs object.
`copy`
`filter_reservoirs`	Get new Reservoir object filtering the chempots dictionary.
`from_dict`	Constructor of PressureReservoirs object from dictionary representation.
`from_json`	Build PressureReservoirs object from json file or string.
`get_absolute_res_dict`	Return values of chempots from referenced to absolute
`get_dataframe`	Get DataFrame object of the dictionary of reservoirs.
`get_latex_table`	Get string with formatted latex table of chemical potentials.
`get_plot`	Plot the stability diagram with the reservoir points.
`get_referenced_res_dict`	Return values of chempots from absolute to referenced
`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_to_absolute`	Set reservoir dictionary to absolute values of chempots.
`set_to_referenced`	Set reservoir dictionary to referenced values of chempots.
`to_json`	Save Reservoirs object as json string or file
`unsafe_hash`	Return a hash of the current object.
`update`
`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`
`are_chempots_delta`

Json-serializable dict representation of a PressureReservoirs object. The Pymatgen element is expressed with the symbol of the element.

classmethod from_dict(d)[source]#

Constructor of PressureReservoirs object from dictionary representation.

static from_json(path_or_string)[source]#

Build PressureReservoirs 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:: PressureReservoir object.

PressureReservoirs