castep_outputs.parsers

List of parsers for file formats.

Module Attributes

PARSERS	Dictionary of available parsers.
CASTEP_OUTPUT_NAMES	Names of parsers/parsable file extensions (without ".").
CASTEP_FILE_FORMATS	Names of parsable file extensions.

castep_outputs.parsers.parse_bands_file(bands_file)

Parse castep .bands file.

Parameters:

bands_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

BandsFileInfo

castep_outputs.parsers.parse_castep_file(castep_file_in, filters=<Filters.HIGH: 469499903>)

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.

castep_outputs.parsers.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.parse_chdiff_fmt_file(chdiff_file)

Parse castep .chdiff_fmt files.

Return type:

dict[str, list[int | float]]

castep_outputs.parsers.parse_den_fmt_file(den_file)

Parse castep .den_fmt files.

Return type:

dict[str, list[int | float]]

castep_outputs.parsers.parse_efield_file(efield_file)

Parse castep .efield files.

Parameters:

efield_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

dict[str, float | int]

castep_outputs.parsers.parse_elastic_file(elastic_file)

Parse castep .elastic files.

Parameters:

elastic_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

dict[str, list[list[float]]]

castep_outputs.parsers.parse_elf_fmt_file(elf_file)

Parse castep .elf_fmt files.

Return type:

dict[str, list[int | float]]

castep_outputs.parsers.parse_err_file(err_file)

Parse castep .err files.

Parameters:

err_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

ErrFileInfo

castep_outputs.parsers.parse_hug_file(hug_file)

Parse castep .hug file.

Parameters:

hug_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

HugFileInfo

castep_outputs.parsers.parse_magres_file(magres_file)

Parse castep .magres file.

Parameters:

magres_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

MagresInfo

castep_outputs.parsers.parse_md_geom_file(md_geom_file)

Parse standard .md and .geom files.

Parameters:

md_geom_file (TextIO) – Open handle to file to parse.

Returns:

Step-by-step Parsed info.

Return type:

list[MDGeomTimestepInfo]

castep_outputs.parsers.parse_phonon_dos_file(phonon_dos_file)

Parse castep .phonon_dos file.

Parameters:

phonon_dos_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

PhononDosFileInfo

castep_outputs.parsers.parse_phonon_file(phonon_file)

Parse castep .phonon file.

Parameters:

phonon_file (TextIO) – A handle to a CASTEP .phonon file.

Returns:

Parsed data.

Return type:

PhononFileInfo

castep_outputs.parsers.parse_pot_fmt_file(pot_file)

Parse castep .pot_fmt files.

Return type:

dict[str, list[int | float]]

castep_outputs.parsers.parse_tddft_file(tddft_file)

Parse castep .tddft file.

Parameters:

tddft_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

TDDFTFileInfo

castep_outputs.parsers.parse_ts_file(ts_file)

Parse castep .ts file.

Parameters:

ts_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

TSFileInfo

castep_outputs.parsers.parse_xrd_sf_file(xrd_sf_file)

Parse castep .xrd_sf file.

Parameters:

xrd_sf_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

XRDSFFileInfo

Modules

bands_file_parser	Parse castep .bands files.
castep_file_parser	Extract results from .castep file for comparison and further processing.
cell_param_file_parser	Parse castep .cell and .param files.
efield_file_parser	Parse castep .efield files.
elastic_file_parser	Parse castep .elastic files.
err_file_parser	Parse castep .err files.
hug_file_parser	Parse castep .hug files.
magres_file_parser	Parse castep .magres files.
md_geom_file_parser	Parse castep .md or .geom files.
parse_fmt_files	Parse castep .elf_fmt, .chdiff_fmt, .pot_fmt, and .den_fmt files.
parse_utilities	Functions generally used in parsing castep files.
phonon_dos_file_parser	Parse castep .phonon_dos files.
phonon_file_parser	Parse castep .phonon files.
tddft_file_parser	Parse castep .tddft files.
ts_file_parser	Parse castep .ts files.
xrd_sf_file_parser	Parse castep .xrd_sf files.