aiida_lsmo.parsers package

Submodules

aiida_lsmo.parsers.parser_functions module

Functions used for specific parsing of output files.

aiida_lsmo.parsers.parser_functions.parse_cp2k_output_advanced(fstring)[source]

Parse CP2K output into a dictionary (ADVANCED: more info parsed @ PRINT_LEVEL MEDIUM). Tested for CP2K 5.1, 8.1, and calculations: ENERGY, GEO_OPT, CELL_OPT, MD NVT, MD NPT_F.

aiida_lsmo.parsers.parser_functions.parse_cp2k_output_bsse(fstring)[source]

Parse CP2K BSSE output into a dictionary (tested with PRINT_LEVEL MEDIUM).

Module contents

Parsers for the specific usage of aiida-lsmo workchains.

class aiida_lsmo.parsers.Cp2kAdvancedParser(node)[source]

Bases: Cp2kBaseParser

Advanced AiiDA parser class for the output of CP2K.

__abstractmethods__ = frozenset({})
__module__ = 'aiida_lsmo.parsers'
_abc_impl = <_abc_data object>
_parse_stdout()[source]

Advanced CP2K output file parser

class aiida_lsmo.parsers.Cp2kBsseParser(node)[source]

Bases: Cp2kBaseParser

Advanced AiiDA parser class for a BSSE calculation in CP2K.

__abstractmethods__ = frozenset({})
__module__ = 'aiida_lsmo.parsers'
_abc_impl = <_abc_data object>
_parse_stdout()[source]

BSSE CP2K output file parser