aiida_orca.parsers package

Subpackages

• aiida_orca.parsers.cclib package
  • Submodules
  • aiida_orca.parsers.cclib.ccio module
    • ccread()
  • aiida_orca.parsers.cclib.data module
    • Attribute
      • Attribute.__getnewargs__()
      • Attribute.__module__
      • Attribute.__new__()
      • Attribute.__repr__()
      • Attribute.__slots__
      • Attribute._asdict()
      • Attribute._field_defaults
      • Attribute._fields
      • Attribute._fields_defaults
      • Attribute._make()
      • Attribute._replace()
      • Attribute.attribute_path
      • Attribute.json_key
      • Attribute.type
    • ccData
      • ccData.OPT_DONE
      • ccData.OPT_NEW
      • ccData.OPT_UNCONVERGED
      • ccData.OPT_UNKNOWN
      • ccData.__dict__
      • ccData.__init__()
      • ccData.__module__
      • ccData.__weakref__
      • ccData._attributes
      • ccData._attrlist
      • ccData._dictsofarrays
      • ccData._intarrays
      • ccData._listsofarrays
      • ccData.arrayify()
      • ccData.check_values()
      • ccData.converged_geometries
      • ccData.getattributes()
      • ccData.listify()
      • ccData.new_geometries
      • ccData.setattributes()
      • ccData.typecheck()
      • ccData.unconverged_geometries
      • ccData.unknown_geometries
    • ccData_optdone_bool
      • ccData_optdone_bool.__init__()
      • ccData_optdone_bool.__module__
      • ccData_optdone_bool.setattributes()
  • aiida_orca.parsers.cclib.logfileparser module
    • FileWrapper
      • FileWrapper.__dict__
      • FileWrapper.__init__()
      • FileWrapper.__iter__()
      • FileWrapper.__module__
      • FileWrapper.__next__()
      • FileWrapper.__weakref__
      • FileWrapper.close()
      • FileWrapper.next()
      • FileWrapper.seek()
    • Logfile
      • Logfile.__abstractmethods__
      • Logfile.__dict__
      • Logfile.__init__()
      • Logfile.__module__
      • Logfile.__setattr__()
      • Logfile.__weakref__
      • Logfile._abc_impl
      • Logfile._assign_coreelectrons_to_element()
      • Logfile.after_parsing()
      • Logfile.append_attribute()
      • Logfile.before_parsing()
      • Logfile.extend_attribute()
      • Logfile.new_internal_job()
      • Logfile.normalisesym()
      • Logfile.parse()
      • Logfile.set_attribute()
      • Logfile.skip_line()
      • Logfile.skip_lines()
      • Logfile.updateprogress()
    • openlogfile()
  • aiida_orca.parsers.cclib.orcaparser module
    • ORCA
      • ORCA.__abstractmethods__
      • ORCA.__init__()
      • ORCA.__module__
      • ORCA.__repr__()
      • ORCA.__str__()
      • ORCA._abc_impl
      • ORCA._append_scfvalues_scftargets()
      • ORCA.after_parsing()
      • ORCA.before_parsing()
      • ORCA.extract()
      • ORCA.normalisesym()
      • ORCA.parse_charge_section()
      • ORCA.parse_scf_condensed_format()
      • ORCA.parse_scf_expanded_format()
  • aiida_orca.parsers.cclib.utils module
    • PeriodicTable
      • PeriodicTable.__dict__
      • PeriodicTable.__init__()
      • PeriodicTable.__module__
      • PeriodicTable.__weakref__
    • convertor()
    • float()
    • skip_until_no_match()
    • str_contains_only()
  • Module contents

Module contents

AiiDA-ORCA output parser

class aiida_orca.parsers.OrcaBaseParser(node: CalcJobNode)

Bases: Parser

Basic AiiDA parser for the output of Orca

__abstractmethods__ = frozenset({})

__module__ = 'aiida_orca.parsers'

_abc_impl = <_abc_data object>

parse(**kwargs)

It uses cclib to get the output dictionary. Herein, we report all parsed data by ccli in output_dict which can be parsed further at workchain level. If it would be an optimization run, the relaxed structure also will be stored under relaxed_structure key.