castep_outputs.parsers.cell_param_file_parser

Parse castep .cell and .param files.

Functions

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

Classes

NonLinearConstraint	Non-linear constraint information.
PositionsInfo	Information from positions block.

class castep_outputs.parsers.cell_param_file_parser.NonLinearConstraint

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

Bases: TypedDict

Information from positions block.

mix_index: int

Mixture index.

pos: ThreeVector

Atomic position.

spin: float

Ion spin.

units: str

Units.

weight: float

Mixture weight.

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 | dict[str, str]]]

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 | dict[str, str]]]

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 | dict[str, str]]]