CrystalSpaceGroup

Calculation class

class CrystalSpaceGroup(model: str | Path | IOBase | DataModelDict | None = None, name: str | None = None, database=None, params: str | Path | IOBase | dict = None, **kwargs: any)

Bases: Calculation

Class for managing space group analysis of crystals

build_model() → DataModelDict

Generates and returns model content based on the values set to object.

calc_inputs() → dict

Builds calculation inputs from the class’s attributes

property compare_fterms: dict

The terms to compare metadata values using a tolerance.

Type:

dict

property compare_terms: list

The terms to compare metadata values absolutely.

Type:

list

property filenames: list

the names of each file used by the calculation.

Type:

list

property idealcell: bool

Indicates if spg_ucell atoms are averaged (False) or idealized (True).

Type:

bool

property international: str

Space group International symbol.

Type:

str

load_model(model: str | DataModelDict, name: str | None = None)

Loads record contents from a given model.

Parameters:

  • model (str or DataModelDict) – The model contents of the record to load.

  • name (str, optional) – The name to assign to the record. Often inferred from other attributes if not given.

load_parameters(params: dict | str | IOBase, key: str | None = None)

Reads in and sets calculation parameters.

Parameters:

  • params (dict, str or file-like object) – The parameters or parameter file to read in.

  • key (str, optional) – A new key value to assign to the object. If not given, will use calc_key field in params if it exists, or leave the key value unchanged.

master_prepare_inputs(branch: str = 'main', **kwargs: any) → dict

Utility method that build input parameters for prepare according to the workflows used by the NIST Interatomic Potentials Repository. In other words, transforms inputs from master_prepare into inputs for prepare.

Parameters:

  • branch (str, optional) – Indicates the workflow branch to prepare calculations for. Default value is ‘main’.

  • **kwargs (any) – Any parameter modifications to make to the standard workflow prepare scripts.

Returns:

params – The full set of prepare parameters based on the workflow branch

Return type:

dict

metadata() → dict

Generates a dict of simple metadata values associated with the record. Useful for quickly comparing records and for building pandas.DataFrames for multiple records of the same style.

property modelroot: str

The root element of the content

Type:

str

property multikeys: list

Calculation key sets that can have multiple values during prepare.

Type:

list

property number: int

Space group number.

Type:

int

property pearson: str

Pearson symbol.

Type:

str

property primitivecell: bool

Indicates if spg_ucell is conventional (False) or primitive (True).

Type:

bool

process_results(results_dict: dict)

Processes calculation results and saves them to the object’s results attributes.

Parameters:

results_dict (dict) – The dictionary returned by the calc() method.

property queries: dict

Query objects and their associated parameter names.

Type:

dict

property schoenflies: str

Space group Schoenflies symbol.

Type:

str

set_values(name: str | None = None, **kwargs: any)

Set calculation values directly. Any terms not given will be set or reset to the calculation’s default values.

Parameters:

  • name (str, optional) – The name to assign to the calculation. By default, this is set as the calculation’s key.

  • primitivecell (bool, optional) – Indicates if spg_ucell is conventional (False) or primitive (True).

  • idealcell (bool, optional) – Indicates if spg_ucell atoms are averaged (False) or idealized (True).

  • symmetryprecision (float, optional) – Length tolerance used in identifying symmetry of atomic sites and system dimensions.

  • **kwargs (any, optional) – Any keyword parameters supported by the set_values() methods of the parent Calculation class and the subset classes.

property singularkeys: list

Calculation keys that can have single values during prepare.

Type:

list

property spg_ucell: System

The unit cell identified following the space-group analysis

Type:

atomman.System

property symmetryprecision: float

Length tolerance used in identifying symmetry of atomic sites and system dimensions

Type:

float

property system: AtommanSystemLoad

AtommanSystemLoad subset

property templatekeys: dict

The calculation-specific input keys and their descriptions.

Type:

dict

property units: Units

Units subset

property wyckoff_fingerprint: str

Combines all Wyckoff letters.

Type:

str

property wyckoffs: list

Wykoff site letter for each atom.

Type:

list