Reservoirs

Reservoirs#

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

Bases: MSONable

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 Reservoirs object.
`copy`
`filter_reservoirs`	Get new Reservoir object filtering the chempots dictionary.
`from_dict`	Constructor of Reservoirs object from dictionary representation.
`from_json`	Build Reservoirs 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`

property are_chempots_delta#

as_dict()[source]#

Json-serializable dict representation of a Reservoirs object.

Returns:: d – Json-serializable dict of a Reservoirs object.
Return type:: dict

copy()[source]#

filter_reservoirs(inplace=False, elements=None)[source]#

Get new Reservoir object filtering the chempots dictionary.

Parameters:

inplace (bool) – Apply changes to current Reservoirs object.
elements (list) – List of element symbols.

Returns:

res – Reservoirs object.

Return type:

Reservoirs

classmethod from_dict(d)[source]#

Constructor of Reservoirs object from dictionary representation.

Parameters:: d (dict) – Json-serializable dict of a Reservoirs object.
Returns:: reservoirs – Reservoirs object.
Return type:: Reservoirs

static from_json(path_or_string)[source]#

Build Reservoirs 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:: Reservoir object.

get_absolute_res_dict()[source]#: Return values of chempots from referenced to absolute

get_dataframe(format_symbols=False, format_compositions=False, all_math=False, ndecimals=None)[source]#

Get DataFrame object of the dictionary of reservoirs.

Parameters:

format_symbols (bool) – Format labels of element chempots in latex math format.
format_compositions (bool) – Get Latex format of compositions.
all_math (bool) – Get all characters in composition written in latex’s math format.
ndecimals (int) – Number of decimals to round the chemical potentials, if None the numbers are not changed.

Returns:

df – DataFrame object.

Return type:

DataFrame

get_latex_table(ndecimals=1)[source]#: Get string with formatted latex table of chemical potentials.

get_plot(elements, size=1, **kwargs)[source]#

Plot the stability diagram with the reservoir points.

Parameters:

elements (list) – List of strings with element symbols on the diagram axis.
size (float) – Size of the points. The default is 1.
**kwargs (dict) – Kwargs for the add_reservoirs function.

Return type:

Matplotlib object.

get_referenced_res_dict()[source]#: Return values of chempots from absolute to referenced

items()[source]#

keys()[source]#

set_to_absolute()[source]#: Set reservoir dictionary to absolute values of chempots.

set_to_referenced()[source]#: Set reservoir dictionary to referenced values of chempots.

to_json(path, cls=<class 'monty.json.MontyEncoder'>)[source]#

Save Reservoirs object as json string or file

Parameters:

path (str) – Path to the destination file. If None a string is exported.
cls (cls) – Encoder class for json.dump. The default is MontyEncoder.

Returns:

d – If path is not set a string is returned.

Return type:

str

update(other)[source]#

values()[source]#

Reservoirs

Contents

Reservoirs#