aiida-orca
develop
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Developer guide
API documentation
aiida-orca
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Index
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A
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B
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C
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D
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E
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F
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G
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H
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J
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L
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M
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N
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O
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P
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R
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S
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T
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U
_
__abstractmethods__ (aiida_orca.calculations.orca_asa.OrcaAsaCalculation attribute)
(aiida_orca.calculations.orca_orca.OrcaCalculation attribute)
(aiida_orca.parsers.cclib.logfileparser.Logfile attribute)
(aiida_orca.parsers.cclib.orcaparser.ORCA attribute)
(aiida_orca.parsers.OrcaBaseParser attribute)
(aiida_orca.workchains.base.OrcaBaseWorkChain attribute)
__dict__ (aiida_orca.parsers.cclib.data.ccData attribute)
(aiida_orca.parsers.cclib.logfileparser.FileWrapper attribute)
(aiida_orca.parsers.cclib.logfileparser.Logfile attribute)
(aiida_orca.parsers.cclib.utils.PeriodicTable attribute)
__getnewargs__() (aiida_orca.parsers.cclib.data.Attribute method)
__init__() (aiida_orca.parsers.cclib.data.ccData method)
(aiida_orca.parsers.cclib.data.ccData_optdone_bool method)
(aiida_orca.parsers.cclib.logfileparser.FileWrapper method)
(aiida_orca.parsers.cclib.logfileparser.Logfile method)
(aiida_orca.parsers.cclib.orcaparser.ORCA method)
(aiida_orca.parsers.cclib.utils.PeriodicTable method)
__iter__() (aiida_orca.parsers.cclib.logfileparser.FileWrapper method)
__module__ (aiida_orca.calculations.orca_asa.OrcaAsaCalculation attribute)
(aiida_orca.calculations.orca_orca.OrcaCalculation attribute)
(aiida_orca.parsers.cclib.data.Attribute attribute)
(aiida_orca.parsers.cclib.data.ccData attribute)
(aiida_orca.parsers.cclib.data.ccData_optdone_bool attribute)
(aiida_orca.parsers.cclib.logfileparser.FileWrapper attribute)
(aiida_orca.parsers.cclib.logfileparser.Logfile attribute)
(aiida_orca.parsers.cclib.orcaparser.ORCA attribute)
(aiida_orca.parsers.cclib.utils.PeriodicTable attribute)
(aiida_orca.parsers.OrcaBaseParser attribute)
(aiida_orca.workchains.base.OrcaBaseWorkChain attribute)
__new__() (aiida_orca.parsers.cclib.data.Attribute static method)
__next__() (aiida_orca.parsers.cclib.logfileparser.FileWrapper method)
__repr__() (aiida_orca.parsers.cclib.data.Attribute method)
(aiida_orca.parsers.cclib.orcaparser.ORCA method)
__setattr__() (aiida_orca.parsers.cclib.logfileparser.Logfile method)
__slots__ (aiida_orca.parsers.cclib.data.Attribute attribute)
__str__() (aiida_orca.parsers.cclib.orcaparser.ORCA method)
__weakref__ (aiida_orca.parsers.cclib.data.ccData attribute)
(aiida_orca.parsers.cclib.logfileparser.FileWrapper attribute)
(aiida_orca.parsers.cclib.logfileparser.Logfile attribute)
(aiida_orca.parsers.cclib.utils.PeriodicTable attribute)
_abc_impl (aiida_orca.calculations.orca_asa.OrcaAsaCalculation attribute)
(aiida_orca.calculations.orca_orca.OrcaCalculation attribute)
(aiida_orca.parsers.cclib.logfileparser.Logfile attribute)
(aiida_orca.parsers.cclib.orcaparser.ORCA attribute)
(aiida_orca.parsers.OrcaBaseParser attribute)
(aiida_orca.workchains.base.OrcaBaseWorkChain attribute)
_append_scfvalues_scftargets() (aiida_orca.parsers.cclib.orcaparser.ORCA method)
_asdict() (aiida_orca.parsers.cclib.data.Attribute method)
_assign_coreelectrons_to_element() (aiida_orca.parsers.cclib.logfileparser.Logfile method)
_attributes (aiida_orca.parsers.cclib.data.ccData attribute)
_attrlist (aiida_orca.parsers.cclib.data.ccData attribute)
_dictsofarrays (aiida_orca.parsers.cclib.data.ccData attribute)
_field_defaults (aiida_orca.parsers.cclib.data.Attribute attribute)
_fields (aiida_orca.parsers.cclib.data.Attribute attribute)
_fields_defaults (aiida_orca.parsers.cclib.data.Attribute attribute)
_GBW_FILE (aiida_orca.calculations.orca_orca.OrcaCalculation attribute)
_HESSIAN_FILE (aiida_orca.calculations.orca_orca.OrcaCalculation attribute)
_INPUT_COORDS_FILE (aiida_orca.calculations.orca_orca.OrcaCalculation attribute)
_INPUT_FILE (aiida_orca.calculations.orca_asa.OrcaAsaCalculation attribute)
(aiida_orca.calculations.orca_orca.OrcaCalculation attribute)
_intarrays (aiida_orca.parsers.cclib.data.ccData attribute)
_listsofarrays (aiida_orca.parsers.cclib.data.ccData attribute)
_make() (aiida_orca.parsers.cclib.data.Attribute class method)
_OUTPUT_FILE (aiida_orca.calculations.orca_asa.OrcaAsaCalculation attribute)
(aiida_orca.calculations.orca_orca.OrcaCalculation attribute)
_PARENT_CALC_FOLDER (aiida_orca.calculations.orca_orca.OrcaCalculation attribute)
_PARSER (aiida_orca.calculations.orca_orca.OrcaCalculation attribute)
_process_class (aiida_orca.workchains.base.OrcaBaseWorkChain attribute)
_RELAX_COORDS_FILE (aiida_orca.calculations.orca_orca.OrcaCalculation attribute)
_replace() (aiida_orca.parsers.cclib.data.Attribute method)
_TRAJECTORY_FILE (aiida_orca.calculations.orca_orca.OrcaCalculation attribute)
_write_input_file() (aiida_orca.calculations.orca_orca.OrcaCalculation method)
_write_structure() (aiida_orca.calculations.orca_orca.OrcaCalculation static method)
A
after_parsing() (aiida_orca.parsers.cclib.logfileparser.Logfile method)
(aiida_orca.parsers.cclib.orcaparser.ORCA method)
aiida_orca
module
aiida_orca.calculations
module
aiida_orca.calculations.orca_asa
module
aiida_orca.calculations.orca_orca
module
aiida_orca.parsers
module
aiida_orca.parsers.cclib
module
aiida_orca.parsers.cclib.ccio
module
aiida_orca.parsers.cclib.data
module
aiida_orca.parsers.cclib.logfileparser
module
aiida_orca.parsers.cclib.orcaparser
module
aiida_orca.parsers.cclib.utils
module
aiida_orca.utils
module
aiida_orca.utils.input_generator
module
aiida_orca.workchains
module
aiida_orca.workchains.base
module
append_attribute() (aiida_orca.parsers.cclib.logfileparser.Logfile method)
arrayify() (aiida_orca.parsers.cclib.data.ccData method)
Attribute (class in aiida_orca.parsers.cclib.data)
attribute_path (aiida_orca.parsers.cclib.data.Attribute attribute)
B
before_parsing() (aiida_orca.parsers.cclib.logfileparser.Logfile method)
(aiida_orca.parsers.cclib.orcaparser.ORCA method)
C
ccData (class in aiida_orca.parsers.cclib.data)
ccData_optdone_bool (class in aiida_orca.parsers.cclib.data)
ccread() (in module aiida_orca.parsers.cclib.ccio)
check_values() (aiida_orca.parsers.cclib.data.ccData method)
close() (aiida_orca.parsers.cclib.logfileparser.FileWrapper method)
converged_geometries (aiida_orca.parsers.cclib.data.ccData property)
convertor() (in module aiida_orca.parsers.cclib.utils)
D
define() (aiida_orca.calculations.orca_asa.OrcaAsaCalculation class method)
(aiida_orca.calculations.orca_orca.OrcaCalculation class method)
(aiida_orca.workchains.base.OrcaBaseWorkChain class method)
E
extend_attribute() (aiida_orca.parsers.cclib.logfileparser.Logfile method)
extract() (aiida_orca.parsers.cclib.orcaparser.ORCA method)
F
FileWrapper (class in aiida_orca.parsers.cclib.logfileparser)
float() (in module aiida_orca.parsers.cclib.utils)
G
getattributes() (aiida_orca.parsers.cclib.data.ccData method)
H
handle_known_unrecoverable_failure() (aiida_orca.workchains.base.OrcaBaseWorkChain method)
handle_unknown_unrecoverable_failure() (aiida_orca.workchains.base.OrcaBaseWorkChain method)
J
json_key (aiida_orca.parsers.cclib.data.Attribute attribute)
L
listify() (aiida_orca.parsers.cclib.data.ccData method)
Logfile (class in aiida_orca.parsers.cclib.logfileparser)
M
module
aiida_orca
aiida_orca.calculations
aiida_orca.calculations.orca_asa
aiida_orca.calculations.orca_orca
aiida_orca.parsers
aiida_orca.parsers.cclib
aiida_orca.parsers.cclib.ccio
aiida_orca.parsers.cclib.data
aiida_orca.parsers.cclib.logfileparser
aiida_orca.parsers.cclib.orcaparser
aiida_orca.parsers.cclib.utils
aiida_orca.utils
aiida_orca.utils.input_generator
aiida_orca.workchains
aiida_orca.workchains.base
N
new_geometries (aiida_orca.parsers.cclib.data.ccData property)
new_internal_job() (aiida_orca.parsers.cclib.logfileparser.Logfile method)
next() (aiida_orca.parsers.cclib.logfileparser.FileWrapper method)
normalisesym() (aiida_orca.parsers.cclib.logfileparser.Logfile method)
(aiida_orca.parsers.cclib.orcaparser.ORCA method)
O
openlogfile() (in module aiida_orca.parsers.cclib.logfileparser)
OPT_DONE (aiida_orca.parsers.cclib.data.ccData attribute)
OPT_NEW (aiida_orca.parsers.cclib.data.ccData attribute)
OPT_UNCONVERGED (aiida_orca.parsers.cclib.data.ccData attribute)
OPT_UNKNOWN (aiida_orca.parsers.cclib.data.ccData attribute)
ORCA (class in aiida_orca.parsers.cclib.orcaparser)
OrcaAsaCalculation (class in aiida_orca.calculations.orca_asa)
OrcaBaseParser (class in aiida_orca.parsers)
OrcaBaseWorkChain (class in aiida_orca.workchains.base)
OrcaCalculation (class in aiida_orca.calculations.orca_orca)
P
parse() (aiida_orca.parsers.cclib.logfileparser.Logfile method)
(aiida_orca.parsers.OrcaBaseParser method)
parse_charge_section() (aiida_orca.parsers.cclib.orcaparser.ORCA method)
parse_scf_condensed_format() (aiida_orca.parsers.cclib.orcaparser.ORCA method)
parse_scf_expanded_format() (aiida_orca.parsers.cclib.orcaparser.ORCA method)
PeriodicTable (class in aiida_orca.parsers.cclib.utils)
prepare_for_submission() (aiida_orca.calculations.orca_asa.OrcaAsaCalculation method)
(aiida_orca.calculations.orca_orca.OrcaCalculation method)
R
render_orca_input() (in module aiida_orca.utils.input_generator)
report_error_handled() (aiida_orca.workchains.base.OrcaBaseWorkChain method)
S
seek() (aiida_orca.parsers.cclib.logfileparser.FileWrapper method)
set_attribute() (aiida_orca.parsers.cclib.logfileparser.Logfile method)
setattributes() (aiida_orca.parsers.cclib.data.ccData method)
(aiida_orca.parsers.cclib.data.ccData_optdone_bool method)
setup() (aiida_orca.workchains.base.OrcaBaseWorkChain method)
skip_line() (aiida_orca.parsers.cclib.logfileparser.Logfile method)
skip_lines() (aiida_orca.parsers.cclib.logfileparser.Logfile method)
skip_until_no_match() (in module aiida_orca.parsers.cclib.utils)
str_contains_only() (in module aiida_orca.parsers.cclib.utils)
T
type (aiida_orca.parsers.cclib.data.Attribute attribute)
typecheck() (aiida_orca.parsers.cclib.data.ccData method)
U
unconverged_geometries (aiida_orca.parsers.cclib.data.ccData property)
unknown_geometries (aiida_orca.parsers.cclib.data.ccData property)
updateprogress() (aiida_orca.parsers.cclib.logfileparser.Logfile method)
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