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)

Parse CP2K output into a dictionary (ADVANCED: more info parsed @ PRINT_LEVEL MEDIUM)

aiida_lsmo.parsers.parser_functions.parse_cp2k_output_bsse(fstring)

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)

Bases: aiida_cp2k.parsers.Cp2kBaseParser

Advanced AiiDA parser class for the output of CP2K.

__abstractmethods__ = frozenset({})

__module__ = 'aiida_lsmo.parsers'

_abc_cache = <_weakrefset.WeakSet object>

_abc_negative_cache = <_weakrefset.WeakSet object>

_abc_negative_cache_version = 110

_abc_registry = <_weakrefset.WeakSet object>

_parse_stdout()

Advanced CP2K output file parser

class aiida_lsmo.parsers.Cp2kBsseParser(node)

Bases: aiida_cp2k.parsers.Cp2kBaseParser

Advanced AiiDA parser class for a BSSE calculation in CP2K.

__abstractmethods__ = frozenset({})

__module__ = 'aiida_lsmo.parsers'

_abc_cache = <_weakrefset.WeakSet object>

_abc_negative_cache = <_weakrefset.WeakSet object>

_abc_negative_cache_version = 110

_abc_registry = <_weakrefset.WeakSet object>

_parse_stdout()

BSSE CP2K output file parser