API Reference¶

important functions¶

sqsgenerator.parse_config(config: dict[str, Any] | str, inplace: bool = False) → SqsConfigurationFloat | SqsConfigurationDouble[source]¶

Parse the configuration dictionary into a SqsConfiguration object.

Args:: config (dict[str, Any]): Configuration dictionary. inplace (bool, optional): If True, return a modified version of the input dictionary.
Returns:: SqsConfiguration: Parsed configuration object.

sqsgenerator.optimize(config: dict[str, ~typing.Any] | ~sqsgenerator.core._core.SqsConfigurationFloat | ~sqsgenerator.core._core.SqsConfigurationDouble | str, level: ~sqsgenerator.core._core.LogLevel = <LogLevel.warn: 1>, callback: ~typing.Callable[[~sqsgenerator.core._core.SqsCallbackContextFloat | ~sqsgenerator.core._core.SqsCallbackContextDouble], None] | None = None) → SqsResultPackInteractFloat | SqsResultPackInteractDouble | SqsResultPackSplitFloat | SqsResultPackSplitDouble[source]¶

Optimize the SQS configuration based on the provided parameters.

Args:: config (dict[str, Any] | SqsConfiguration | str): The configuration data to optimize. level (LogLevel): The logging level for the optimization process. Defaults to LogLevel.warn. callback (SqsCallback | None): A callback function to monitor the optimization progress. Defaults to None.
Returns:: SqsResultPack: The result of the optimization process.

sqsgenerator.load_result_pack(data: str, prec: sqsgenerator.core._core.Prec = <Prec.single: 0>) → sqsgenerator.core._core.SqsResultPackSplitFloat | sqsgenerator.core._core.SqsResultPackSplitDouble | sqsgenerator.core._core.SqsResultPackInteractFloat | sqsgenerator.core._core.SqsResultPackInteractDouble¶

sqsgenerator.write(structure: StructureFloat | StructureDouble, filename: str, fmt: str | None = None, backend: Literal['sqsgen', 'ase', 'pymatgen'] = 'sqsgen') → None[source]¶

Write a structure to a file in the specified format.

Args:: structure (Structure): The structure to write. filename (str): The file path to write to. fmt (str): The file format to use.

sqsgenerator.read(filename: str, fmt: str | None = None, backend: Literal['sqsgen', 'ase', 'pymatgen']='sqsgen', prec: Prec = <Prec.double: 1>) → StructureFloat | StructureDouble[source]¶

Read a structure from a file in the specified format.

Args:: filename (str): The file path to read from. fmt (str): The file format to use. backend (Literal[“sqsgen”, “ase”, “pymatgen”]): The backend to use for reading. prec (Prec): The precision type.
Returns:: Structure: The read structure.

conversion functions¶

sqsgenerator.to_ase(structure: StructureFloat | StructureDouble) → Atoms[source]¶

Convert a Structure to an ASE Atoms object.

Args:: structure (Structure): The input Structure object.
Returns:: Atoms: The converted ASE Atoms object.

sqsgenerator.from_ase(atom: Atoms, prec: Prec = <Prec.double: 1>) → StructureFloat | StructureDouble[source]¶

Convert an ASE Atoms object to a Structure.

Args:: atom (Atoms): The ASE Atoms object. prec (Prec, optional): The precision type. Defaults to Prec.double.
Returns:: Structure: The converted Structure object.

sqsgenerator.to_pymatgen(structure: StructureFloat | StructureDouble) → Structure[source]¶

Convert a Structure to a pymatgen Structure.

Args:: structure (Structure): The input Structure object.
Returns:: PymatgenStructure: The converted pymatgen Structure object.

sqsgenerator.from_pymatgen(ps: Structure, prec: Prec = <Prec.double: 1>) → StructureFloat | StructureDouble[source]¶

Convert a pymatgen Structure to a Structure.

Args:: ps (PymatgenStructure): The pymatgen Structure object. prec (Prec, optional): The precision type. Defaults to Prec.double.
Returns:: Structure: The converted Structure object.

classes¶

For each of the classes with a Double suffix there exists also a Float variant. The Float variants are not documented here to reduce clutter, but they behave exactly the same as their Double counterparts, just with lower precision.

sqsgenerator.core.Structure¶: alias of StructureFloat | StructureDouble

class sqsgenerator.core.StructureDouble¶

property atoms¶

bytes(self: sqsgenerator.core._core.StructureDouble) → bytes¶

property distance_matrix¶

dump(self: sqsgenerator.core._core.StructureDouble, arg0: sqsgenerator.core._core.StructureFormat) → str¶

property frac_coords¶

static from_bytes(bytes: str) → sqsgenerator.core._core.StructureDouble¶

static from_json(arg0: str, arg1: sqsgenerator.core._core.StructureFormat) → sqsgenerator.core._core.ParseError | sqsgenerator.core._core.StructureDouble¶

static from_poscar(string: str) → sqsgenerator.core._core.ParseError | sqsgenerator.core._core.StructureDouble¶

property lattice¶

property num_species¶

shell_matrix(self: sqsgenerator.core._core.StructureDouble, shell_radii: collections.abc.Sequence[SupportsFloat | SupportsIndex], atol: SupportsFloat | SupportsIndex = 2.220446049250313e-16, rtol: SupportsFloat | SupportsIndex = 1e-09) → Annotated[numpy.typing.NDArray[numpy.uint64], '[m, n]']¶

property sites¶

property species¶

supercell(self: sqsgenerator.core._core.StructureDouble, sa: SupportsInt | SupportsIndex, sb: SupportsInt | SupportsIndex, sc: SupportsInt | SupportsIndex) → sqsgenerator.core._core.StructureDouble¶

property symbols¶

without_vacancies(self: sqsgenerator.core._core.StructureDouble) → sqsgenerator.core._core.StructureDouble¶

sqsgenerator.core.SqsResultPack¶: alias of SqsResultPackInteractFloat | SqsResultPackInteractDouble | SqsResultPackSplitFloat | SqsResultPackSplitDouble

sqsgenerator.core.SqsResult¶: alias of SqsResultInteractFloat | SqsResultInteractDouble | SqsResultSplitFloat | SqsResultSplitDouble

class sqsgenerator.core.SqsResultInteractDouble¶

property objective¶

rank(self: sqsgenerator.core._core.SqsResultInteractDouble) → str¶

shell_index(self: sqsgenerator.core._core.SqsResultInteractDouble, shell: SupportsInt | SupportsIndex) → int | None¶

property species¶

species_index(self: sqsgenerator.core._core.SqsResultInteractDouble, species: SupportsInt | SupportsIndex) → int | None¶

sro(*args, **kwargs)¶

Overloaded function.

sro(self: sqsgenerator.core._core.SqsResultInteractDouble, shell: typing.SupportsInt | typing.SupportsIndex, i: str, j: str) -> sqsgenerator.core._core.SroParameterDouble
sro(self: sqsgenerator.core._core.SqsResultInteractDouble, shell: typing.SupportsInt | typing.SupportsIndex, i: typing.SupportsInt | typing.SupportsIndex, j: typing.SupportsInt | typing.SupportsIndex) -> sqsgenerator.core._core.SroParameterDouble
sro(self: sqsgenerator.core._core.SqsResultInteractDouble, shell: typing.SupportsInt | typing.SupportsIndex) -> list[sqsgenerator.core._core.SroParameterDouble]
sro(self: sqsgenerator.core._core.SqsResultInteractDouble, i: typing.SupportsInt | typing.SupportsIndex, j: typing.SupportsInt | typing.SupportsIndex) -> list[sqsgenerator.core._core.SroParameterDouble]
sro(self: sqsgenerator.core._core.SqsResultInteractDouble, i: str, j: str) -> list[sqsgenerator.core._core.SroParameterDouble]
sro(self: sqsgenerator.core._core.SqsResultInteractDouble) -> typing.Annotated[numpy.typing.NDArray[numpy.float64], “[?, ?, ?]”]