castep_outputs.parsers.cell_param_file_parser#

Parse castep .cell and .param files.

Functions

`parse_cell_file`()	Parse castep .cell and param files.
`parse_cell_param_file`()	Parse castep .cell and param files.
`parse_param_file`()	Parse castep .cell and param files.

Classes

`NonLinearConstraint`	Non-linear constraint information.
`PositionsInfo`	Information from positions block.
`XCDef`	Information from XC definitions block.
`XCDefParams`	XC definition params.

class castep_outputs.parsers.cell_param_file_parser.NonLinearConstraint[source]#

Bases: TypedDict

Non-linear constraint information.

atoms: dict[castep_outputs.utilities.datatypes.AtomIndex, castep_outputs.utilities.datatypes.ThreeVector]#: Atoms and constraint definition.

key: Literal['distance', 'bend', 'torsion']#: Type of non-linear constraint.

class castep_outputs.parsers.cell_param_file_parser.PositionsInfo[source]#

Bases: TypedDict

Information from positions block.

class castep_outputs.parsers.cell_param_file_parser.XCDef[source]#

Bases: TypedDict

Information from XC definitions block.

class castep_outputs.parsers.cell_param_file_parser.XCDefParams[source]#

Bases: TypedDict

XC definition params.

castep_outputs.parsers.cell_param_file_parser.parse_cell_file(cell_param_file)#

castep_outputs.parsers.cell_param_file_parser.parse_cell_file(cell_param_file)

Parse castep .cell and param files.

Parameters:: cell_param_file (TextIO) – Open handle to file to parse.
Returns:: Parsed info.
Return type:: list[dict[str, str | float | tuple[float, str] | dict[str, Any] | dict[str | tuple[str, int], str | dict[str, float]] | dict[str, Sequence[str | float | dict[str, str | float]] | str | float | dict[str, str | float] | dict[str, Sequence[str | float | dict[str, str | float]] | str | float | dict[str, str | float]]] | XCDef]]

castep_outputs.parsers.cell_param_file_parser.parse_cell_param_file(cell_param_file)[source]#

castep_outputs.parsers.cell_param_file_parser.parse_cell_param_file(cell_param_file)

Parse castep .cell and param files.

Parameters:: cell_param_file (TextIO) – Open handle to file to parse.
Returns:: Parsed info.
Return type:: list[dict[str, str | float | tuple[float, str] | dict[str, Any] | dict[str | tuple[str, int], str | dict[str, float]] | dict[str, Sequence[str | float | dict[str, str | float]] | str | float | dict[str, str | float] | dict[str, Sequence[str | float | dict[str, str | float]] | str | float | dict[str, str | float]]] | XCDef]]

castep_outputs.parsers.cell_param_file_parser.parse_param_file(cell_param_file)#

castep_outputs.parsers.cell_param_file_parser.parse_param_file(cell_param_file)

Parse castep .cell and param files.

Parameters:: cell_param_file (TextIO) – Open handle to file to parse.
Returns:: Parsed info.
Return type:: list[dict[str, str | float | tuple[float, str] | dict[str, Any] | dict[str | tuple[str, int], str | dict[str, float]] | dict[str, Sequence[str | float | dict[str, str | float]] | str | float | dict[str, str | float] | dict[str, Sequence[str | float | dict[str, str | float]] | str | float | dict[str, str | float]]] | XCDef]]

castep_outputs.parsers.cell_param_file_parser