aiida_orca.parsers package
Subpackages
- aiida_orca.parsers.cclib package
- Submodules
- aiida_orca.parsers.cclib.ccio module
- aiida_orca.parsers.cclib.data module
Attribute
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
- aiida_orca.parsers.cclib.logfileparser module
FileWrapper
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
- Module contents
Module contents
AiiDA-ORCA output parser