castep_outputs.parsers.castep_file_parser

castep_outputs.parsers.castep_file_parser#

Extract results from .castep file for comparison and further processing.

Notes

Port of extract_results.pl

Functions

parse_castep_file(castep_file_in[, filters])

Parse castep file into lists of dicts ready to JSONise.

Classes

Filters(value)

Enum of possible filters for CASTEP file parsing.
class castep_outputs.parsers.castep_file_parser.Filters(value)[source]#

Bases: Flag

Enum of possible filters for CASTEP file parsing.

castep_outputs.parsers.castep_file_parser.parse_castep_file(castep_file_in, filters=<Filters.HIGH: 469499903>)[source]#

Parse castep file into lists of dicts ready to JSONise.

Parameters:

  • castep_file_in (TextIO) – File to parse.

  • filters (Filters) – Parameters to parse.

Returns:

Parsed data.

Return type:

list[dict[str, Any]]

Raises:

ValueError – On invalid top-level blocks.

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