aiida-cp2k
v1.0.0
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aiida-cp2k
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__abstractmethods__ (aiida_cp2k.calculations.Cp2kCalculation attribute)
(aiida_cp2k.parsers.Cp2kAdvancedParser attribute)
(aiida_cp2k.parsers.Cp2kBaseParser attribute)
(aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain attribute)
(aiida_cp2k.workchains.base.Cp2kBaseWorkChain attribute)
__dict__ (aiida_cp2k.utils.input_generator.Cp2kInput attribute)
__getitem__() (aiida_cp2k.utils.input_generator.Cp2kInput method)
__getnewargs__() (aiida_cp2k.workchains.aiida_base_restart.ErrorHandlerReport method)
__init__() (aiida_cp2k.utils.input_generator.Cp2kInput method)
(aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain method)
__module__ (aiida_cp2k.calculations.Cp2kCalculation attribute)
(aiida_cp2k.parsers.Cp2kAdvancedParser attribute)
(aiida_cp2k.parsers.Cp2kBaseParser attribute)
(aiida_cp2k.utils.input_generator.Cp2kInput attribute)
(aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain attribute)
(aiida_cp2k.workchains.aiida_base_restart.ErrorHandlerReport attribute)
(aiida_cp2k.workchains.aiida_base_restart.UnexpectedCalculationFailure attribute)
(aiida_cp2k.workchains.base.Cp2kBaseWorkChain attribute)
__new__() (aiida_cp2k.workchains.aiida_base_restart.ErrorHandlerReport static method)
__repr__() (aiida_cp2k.workchains.aiida_base_restart.ErrorHandlerReport method)
__slots__ (aiida_cp2k.workchains.aiida_base_restart.ErrorHandlerReport attribute)
__weakref__ (aiida_cp2k.utils.input_generator.Cp2kInput attribute)
_abc_cache (aiida_cp2k.calculations.Cp2kCalculation attribute)
(aiida_cp2k.parsers.Cp2kAdvancedParser attribute)
(aiida_cp2k.parsers.Cp2kBaseParser attribute)
(aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain attribute)
(aiida_cp2k.workchains.base.Cp2kBaseWorkChain attribute)
_abc_negative_cache (aiida_cp2k.calculations.Cp2kCalculation attribute)
(aiida_cp2k.parsers.Cp2kAdvancedParser attribute)
(aiida_cp2k.parsers.Cp2kBaseParser attribute)
(aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain attribute)
(aiida_cp2k.workchains.base.Cp2kBaseWorkChain attribute)
_abc_negative_cache_version (aiida_cp2k.calculations.Cp2kCalculation attribute)
(aiida_cp2k.parsers.Cp2kAdvancedParser attribute)
(aiida_cp2k.parsers.Cp2kBaseParser attribute)
(aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain attribute)
(aiida_cp2k.workchains.base.Cp2kBaseWorkChain attribute)
_abc_registry (aiida_cp2k.calculations.Cp2kCalculation attribute)
(aiida_cp2k.parsers.Cp2kAdvancedParser attribute)
(aiida_cp2k.parsers.Cp2kBaseParser attribute)
(aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain attribute)
(aiida_cp2k.workchains.base.Cp2kBaseWorkChain attribute)
_add_keyword() (aiida_cp2k.utils.input_generator.Cp2kInput static method)
_asdict() (aiida_cp2k.workchains.aiida_base_restart.ErrorHandlerReport method)
_calculation_class (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain attribute)
(aiida_cp2k.workchains.base.Cp2kBaseWorkChain attribute)
_DEFAULT_COORDS_FILE_NAME (aiida_cp2k.calculations.Cp2kCalculation attribute)
_DEFAULT_INPUT_FILE (aiida_cp2k.calculations.Cp2kCalculation attribute)
_DEFAULT_OUTPUT_FILE (aiida_cp2k.calculations.Cp2kCalculation attribute)
_DEFAULT_PARENT_CALC_FLDR_NAME (aiida_cp2k.calculations.Cp2kCalculation attribute)
_DEFAULT_PARSER (aiida_cp2k.calculations.Cp2kCalculation attribute)
_DEFAULT_PROJECT_NAME (aiida_cp2k.calculations.Cp2kCalculation attribute)
_DEFAULT_RESTART_FILE_NAME (aiida_cp2k.calculations.Cp2kCalculation attribute)
_DEFAULT_TRAJECT_FILE_NAME (aiida_cp2k.calculations.Cp2kCalculation attribute)
_error_handler_entry_point (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain attribute)
_fields (aiida_cp2k.workchains.aiida_base_restart.ErrorHandlerReport attribute)
_handle_calculation_failure() (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain method)
_handle_calculation_sanity_checks() (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain method)
_handle_unexpected_failure() (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain method)
_load_error_handlers() (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain method)
_make() (aiida_cp2k.workchains.aiida_base_restart.ErrorHandlerReport class method)
_parse_bands() (in module aiida_cp2k.utils.parser)
_parse_stdout() (aiida_cp2k.parsers.Cp2kAdvancedParser method)
(aiida_cp2k.parsers.Cp2kBaseParser method)
_parse_trajectory() (aiida_cp2k.parsers.Cp2kBaseParser method)
_render_section() (aiida_cp2k.utils.input_generator.Cp2kInput static method)
_replace() (aiida_cp2k.workchains.aiida_base_restart.ErrorHandlerReport method)
_source (aiida_cp2k.workchains.aiida_base_restart.ErrorHandlerReport attribute)
_verbose (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain attribute)
_write_structure() (aiida_cp2k.calculations.Cp2kCalculation static method)
A
add_keyword() (aiida_cp2k.utils.input_generator.Cp2kInput method)
aiida_cp2k (module)
aiida_cp2k.calculations (module)
aiida_cp2k.parsers (module)
aiida_cp2k.utils (module)
aiida_cp2k.utils.input_generator (module)
aiida_cp2k.utils.parser (module)
aiida_cp2k.utils.workchains (module)
aiida_cp2k.workchains (module)
aiida_cp2k.workchains.aiida_base_restart (module)
aiida_cp2k.workchains.base (module)
B
BaseRestartWorkChain (class in aiida_cp2k.workchains.aiida_base_restart)
C
check_resize_unit_cell() (in module aiida_cp2k.utils.workchains)
Cp2kAdvancedParser (class in aiida_cp2k.parsers)
Cp2kBaseParser (class in aiida_cp2k.parsers)
Cp2kBaseWorkChain (class in aiida_cp2k.workchains.base)
Cp2kCalculation (class in aiida_cp2k.calculations)
Cp2kInput (class in aiida_cp2k.utils.input_generator)
D
define() (aiida_cp2k.calculations.Cp2kCalculation class method)
(aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain class method)
(aiida_cp2k.workchains.base.Cp2kBaseWorkChain class method)
DISCLAIMER (aiida_cp2k.utils.input_generator.Cp2kInput attribute)
do_break() (aiida_cp2k.workchains.aiida_base_restart.ErrorHandlerReport property)
E
ErrorHandlerReport (class in aiida_cp2k.workchains.aiida_base_restart)
exit_code() (aiida_cp2k.workchains.aiida_base_restart.ErrorHandlerReport property)
G
get_input_multiplicity() (in module aiida_cp2k.utils.workchains)
get_kinds_section() (in module aiida_cp2k.utils.workchains)
I
inspect_calculation() (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain method)
is_handled() (aiida_cp2k.workchains.aiida_base_restart.ErrorHandlerReport property)
L
load_instance_state() (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain method)
M
merge_Dict() (in module aiida_cp2k.utils.workchains)
merge_dict() (in module aiida_cp2k.utils.workchains)
O
on_terminated() (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain method)
ot_has_small_bandgap() (in module aiida_cp2k.utils.workchains)
P
parse() (aiida_cp2k.parsers.Cp2kBaseParser method)
parse_cp2k_output() (in module aiida_cp2k.utils.parser)
parse_cp2k_output_advanced() (in module aiida_cp2k.utils.parser)
parse_cp2k_trajectory() (in module aiida_cp2k.utils.parser)
prepare_for_submission() (aiida_cp2k.calculations.Cp2kCalculation method)
prepare_process_inputs() (in module aiida_cp2k.workchains.aiida_base_restart)
R
render() (aiida_cp2k.utils.input_generator.Cp2kInput method)
resize_unit_cell() (in module aiida_cp2k.utils.workchains)
results() (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain method)
run_calculation() (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain method)
S
setup() (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain method)
(aiida_cp2k.workchains.base.Cp2kBaseWorkChain method)
should_run_calculation() (aiida_cp2k.workchains.aiida_base_restart.BaseRestartWorkChain method)
U
UnexpectedCalculationFailure
W
wrap_bare_dict_inputs() (in module aiida_cp2k.workchains.aiida_base_restart)
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