Chempots#

class Chempots(chempots_dict, ndecimals=None)[source]#

Bases: MSONable

Class to handle set of chemical potentials. Behaves like a python dictionary. The dictionary needs to be set with element symbols as keys and chemical potentials as values.

Parameters:

chempots_dict (dict) – Dictionary of chemical potentials in the format {el:value}.
ndecimals (int) – Round the chemical potentials to this number of decimals. If None the numbers are left untouched.

Methods

`as_dict`	Json-serializable dict representation of a Chempots object.
`copy`
`from_dict`	Constructor of Chempots object from dictionary representation.
`from_pmg_elements`	Construct a Chempots object from a dictionary in the format {Element:value}.
`get_absolute`	Get Chempots object with chemical potentials converted to absolute values (mu + mu_ref).
`get_referenced`	Get Chempots object with chemical potentials converted to referenced values (mu - mu_ref).
`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.
`to_json`	Returns a json string representation of the MSONable object.
`to_pmg_elements`	Convert the Chempots object to a dictionary in the format {Element:value}.
`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`
`mu`	Dictionary with chemical potentials

as_dict()[source]#

Json-serializable dict representation of a Chempots object.

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

copy()[source]#

static from_dict(d)[source]#

Constructor of Chempots object from dictionary representation.

Parameters:: d (dict)
Returns:: chempots – Chempots object.
Return type:: Chempots

static from_pmg_elements(d)[source]#

Construct a Chempots object from a dictionary in the format {Element:value}. Useful to interface with pymatgen which uses Element class to address elements instead of just their symbols.

Parameters:: d (dict) – Dictionary in the format {Element:value}.
Returns:: chempots – Chempots object.
Return type:: Chempots

get_absolute(mu_refs)[source]#

Get Chempots object with chemical potentials converted to absolute values (mu + mu_ref).

Parameters:: mu_refs (dict or Chempots) – Chempots object or just dictionary with elemental chemical potentials (mu0).
Returns:: chempots – Chempots values converted to absolute (mu + mu_ref).
Return type:: Chempots

get_referenced(mu_refs)[source]#

Get Chempots object with chemical potentials converted to referenced values (mu - mu_ref).

Parameters:: mu_refs (dict or Chempots) – Chempots object or just dictionary with elemental chemical potentials (mu0).
Returns:: chempots – Chempots values converted to referenced (mu - mu_ref).
Return type:: Chempots

items()[source]#

keys()[source]#

property mu#: Dictionary with chemical potentials

to_pmg_elements()[source]#

Convert the Chempots object to a dictionary in the format {Element:value}. Useful to interface with pymatgen which uses Element class to address elements instead of just their symbols.

Returns:: d – Dictionary in the format {Element:value}
Return type:: dict

update(other)[source]#

values()[source]#

Chempots

Contents

Chempots#