castep_outputs.bin_parsers.cst_esp_file_parser

castep_outputs.bin_parsers.cst_esp_file_parser#

Parser for cst_esp files.

Functions

parse_cst_esp_file()

Parse castep cst_esp files.

Classes

ESPData

Data from electrostatic potential.
class castep_outputs.bin_parsers.cst_esp_file_parser.ESPData[source]#

Bases: TypedDict

Data from electrostatic potential.

esp: tuple[tuple[tuple[complex, ...], ...], ...]#

ESP Data.

grid: int#

Grid size sampled at.

mgga: tuple[tuple[tuple[complex, ...], ...], ...]#

MGGA

n_spins: int#

Number of spins in run.

castep_outputs.bin_parsers.cst_esp_file_parser.parse_cst_esp_file(cst_esp_file)[source]#
castep_outputs.bin_parsers.cst_esp_file_parser.parse_cst_esp_file(cst_esp_file)
castep_outputs.bin_parsers.cst_esp_file_parser.parse_cst_esp_file(cst_esp_file)

Parse castep cst_esp files.

Parameters:

cst_esp_file (BinaryIO) – File to parse.

Returns:

Parsed data.

Return type:

ESPData

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