aiida_cp2k.parsers package

Module contents

AiiDA-CP2K output parser.

class aiida_cp2k.parsers.Cp2kAdvancedParser(node)[source]

Bases: Cp2kBaseParser

Advanced AiiDA parser class for the output of CP2K.

__abstractmethods__ = frozenset({})
__module__ = 'aiida_cp2k.parsers'
_abc_cache = <_weakrefset.WeakSet object>
_abc_negative_cache = <_weakrefset.WeakSet object>
_abc_negative_cache_version = 54
_abc_registry = <_weakrefset.WeakSet object>
_parse_stdout()[source]

Advanced CP2K output file parser.

class aiida_cp2k.parsers.Cp2kBaseParser(node)[source]

Bases: Parser

Basic AiiDA parser for the output of CP2K.

__abstractmethods__ = frozenset({})
__module__ = 'aiida_cp2k.parsers'
_abc_cache = <_weakrefset.WeakSet object>
_abc_negative_cache = <_weakrefset.WeakSet object>
_abc_negative_cache_version = 54
_abc_registry = <_weakrefset.WeakSet object>
_check_stdout_for_errors(output_string)[source]

This function checks the CP2K output file for some basic errors.

_parse_stdout()[source]

Basic CP2K output file parser.

_parse_trajectory()[source]

CP2K trajectory parser.

_read_stdout()[source]

Read the standard output file. If impossible, return a non-zero exit code.

parse(**kwargs)[source]

Receives in input a dictionary of retrieved nodes. Does all the logic here.

class aiida_cp2k.parsers.Cp2kToolsParser(node)[source]

Bases: Cp2kBaseParser

AiiDA parser class for the output of CP2K based on the cp2k-output-tools project.

__abstractmethods__ = frozenset({})
__module__ = 'aiida_cp2k.parsers'
_abc_cache = <_weakrefset.WeakSet object>
_abc_negative_cache = <_weakrefset.WeakSet object>
_abc_negative_cache_version = 54
_abc_registry = <_weakrefset.WeakSet object>
_parse_stdout()[source]

Very advanced CP2K output file parser.