aiida-cusp
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Installation
Installing the Plugin
Getting the Plugin Ready
Next Steps
Tutorials
Calculation Tutorials
Workflow Tutorials
User Guide
Calculator Classes
Custodian
Parser Classes
Available Data Types
Commands
Module Reference
aiida_cusp package
aiida-cusp
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A
add_potential() (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile class method)
aiida_cusp
module
aiida_cusp.calculators
module
aiida_cusp.calculators.calculation_base
module
aiida_cusp.calculators.vasp_basic_calculation
module
aiida_cusp.calculators.vasp_calculation
module
aiida_cusp.calculators.vasp_neb_calculation
module
aiida_cusp.cli
module
aiida_cusp.cli.potcar_cmd
module
aiida_cusp.data
module
aiida_cusp.data.inputs
module
aiida_cusp.data.inputs.vasp_incar
module
aiida_cusp.data.inputs.vasp_kpoint
module
aiida_cusp.data.inputs.vasp_poscar
module
aiida_cusp.data.inputs.vasp_potcar
module
aiida_cusp.data.outputs
module
aiida_cusp.data.outputs.vasp_chgcar
module
aiida_cusp.data.outputs.vasp_contcar
module
aiida_cusp.data.outputs.vasp_generic
module
aiida_cusp.data.outputs.vasp_outcar
module
aiida_cusp.data.outputs.vasp_vasprun
module
aiida_cusp.data.outputs.vasp_wavecar
module
aiida_cusp.parsers
module
aiida_cusp.parsers.parser_base
module
aiida_cusp.parsers.vasp_file_parser
module
aiida_cusp.utils
module
aiida_cusp.utils.custodian
module
aiida_cusp.utils.decorators
module
aiida_cusp.utils.defaults
module
aiida_cusp.utils.exceptions
module
aiida_cusp.utils.potcar
module
aiida_cusp.utils.single_archive_data
module
aiida_cusp.workflows
module
aiida_cusp.workflows.vasp_multi_relax
module
apply_quirks() (aiida_cusp.utils.potcar.PotcarParser method)
(aiida_cusp.utils.PotcarParser method)
ARCHIVE_SUFFIX (aiida_cusp.utils.single_archive_data.SingleArchiveData attribute)
assert_run_successful() (aiida_cusp.workflows.MultiRelaxWorkChain method)
(aiida_cusp.workflows.vasp_multi_relax.MultiRelaxWorkChain method)
auto_int() (aiida_cusp.data.inputs.vasp_kpoint.KpointWrapper class method)
B
build_init_mode() (aiida_cusp.data.inputs.vasp_kpoint.KpointWrapper class method)
build_parsing_list() (aiida_cusp.parsers.vasp_file_parser.VaspFileParser method)
C
CalculationBase (class in aiida_cusp.calculators.calculation_base)
check_retrieved_temp_folder() (aiida_cusp.parsers.parser_base.ParserBase method)
classproperty (class in aiida_cusp.utils.decorators)
CommandLineError
complete_linkname() (aiida_cusp.parsers.parser_base.ParserBase method)
complete_parameter_list() (aiida_cusp.data.inputs.vasp_kpoint.KpointWrapper class method)
create_calculation_inputs() (aiida_cusp.calculators.calculation_base.CalculationBase method)
(aiida_cusp.calculators.vasp_basic_calculation.VaspBasicCalculation method)
(aiida_cusp.calculators.vasp_calculation.VaspCalculation method)
(aiida_cusp.calculators.vasp_neb_calculation.VaspNebCalculation method)
(aiida_cusp.calculators.VaspCalculation method)
CSTDN_SPEC_FNAME (aiida_cusp.utils.defaults.PluginDefaults attribute)
CUSTODIAN_SETTINGS (aiida_cusp.utils.defaults.CustodianDefaults attribute)
CustodianDefaults (class in aiida_cusp.utils.defaults)
CustodianSettings (class in aiida_cusp.utils.custodian)
CustodianSettingsError
D
DEFAULT_RETRIEVE_LIST (aiida_cusp.utils.defaults.PluginDefaults attribute)
define() (aiida_cusp.calculators.calculation_base.CalculationBase class method)
(aiida_cusp.calculators.vasp_basic_calculation.VaspBasicCalculation class method)
(aiida_cusp.calculators.vasp_calculation.VaspCalculation class method)
(aiida_cusp.calculators.vasp_neb_calculation.VaspNebCalculation class method)
(aiida_cusp.calculators.VaspCalculation class method)
(aiida_cusp.workflows.MultiRelaxWorkChain class method)
(aiida_cusp.workflows.vasp_multi_relax.MultiRelaxWorkChain class method)
E
element (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData property)
(aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile property)
(aiida_cusp.data.VaspPotcarData property)
ERROR_HANDLER_SETTINGS (aiida_cusp.utils.defaults.CustodianDefaults attribute)
expected_files() (aiida_cusp.calculators.calculation_base.CalculationBase method)
(aiida_cusp.calculators.vasp_calculation.VaspCalculation method)
(aiida_cusp.calculators.VaspCalculation method)
(aiida_cusp.parsers.parser_base.ParserBase static method)
F
filenode_uuid (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData property)
(aiida_cusp.data.VaspPotcarData property)
filepath (aiida_cusp.utils.single_archive_data.SingleArchiveData property)
files_to_retrieve() (aiida_cusp.calculators.calculation_base.CalculationBase method)
FNAMES (aiida_cusp.utils.defaults.VaspDefaults attribute)
from_structure() (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData class method)
(aiida_cusp.data.VaspPotcarData class method)
from_tags() (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile class method)
functional (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData property)
(aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile property)
(aiida_cusp.data.VaspPotcarData property)
FUNCTIONAL_MAP (aiida_cusp.utils.defaults.VaspDefaults attribute)
G
gamma_float() (aiida_cusp.data.inputs.vasp_kpoint.KpointWrapper class method)
gamma_list() (aiida_cusp.data.inputs.vasp_kpoint.KpointWrapper class method)
get_aiida_structure() (aiida_cusp.data.inputs.vasp_poscar.VaspPoscarData method)
(aiida_cusp.data.VaspPoscarData method)
get_atoms() (aiida_cusp.data.inputs.vasp_poscar.VaspPoscarData method)
(aiida_cusp.data.VaspPoscarData method)
get_compressed_file_contents() (aiida_cusp.utils.single_archive_data.SingleArchiveData method)
get_connected_parser_name() (aiida_cusp.calculators.vasp_calculation.VaspCalculation method)
(aiida_cusp.calculators.VaspCalculation method)
get_contcar() (aiida_cusp.data.outputs.vasp_contcar.VaspContcarData method)
(aiida_cusp.data.VaspContcarData method)
get_content() (aiida_cusp.utils.single_archive_data.SingleArchiveData method)
get_current_step_name() (aiida_cusp.workflows.MultiRelaxWorkChain method)
(aiida_cusp.workflows.vasp_multi_relax.MultiRelaxWorkChain method)
get_description() (aiida_cusp.data.inputs.vasp_kpoint.VaspKpointData method)
(aiida_cusp.data.inputs.vasp_poscar.VaspPoscarData method)
(aiida_cusp.data.VaspKpointData method)
(aiida_cusp.data.VaspPoscarData method)
get_incar() (aiida_cusp.data.inputs.vasp_incar.VaspIncarData method)
(aiida_cusp.data.VaspIncarData method)
get_kpoints() (aiida_cusp.data.inputs.vasp_kpoint.VaspKpointData method)
(aiida_cusp.data.VaspKpointData method)
get_next_incar_data() (aiida_cusp.workflows.MultiRelaxWorkChain method)
(aiida_cusp.workflows.vasp_multi_relax.MultiRelaxWorkChain method)
get_outcar() (aiida_cusp.data.outputs.vasp_outcar.VaspOutcarData method)
(aiida_cusp.data.VaspOutcarData method)
get_poscar() (aiida_cusp.data.inputs.vasp_poscar.VaspPoscarData method)
(aiida_cusp.data.VaspPoscarData method)
get_structure() (aiida_cusp.data.inputs.vasp_poscar.VaspPoscarData method)
(aiida_cusp.data.VaspPoscarData method)
get_vasprun() (aiida_cusp.data.outputs.vasp_vasprun.VaspVasprunData method)
(aiida_cusp.data.VaspVasprunData method)
H
HANDLER_IMPORT_PATH (aiida_cusp.utils.defaults.CustodianDefaults attribute)
hash (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData property)
(aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile property)
(aiida_cusp.data.VaspPotcarData property)
hash_contents() (aiida_cusp.utils.potcar.PotcarParser method)
(aiida_cusp.utils.PotcarParser method)
I
incar_not_exhausted() (aiida_cusp.workflows.MultiRelaxWorkChain method)
(aiida_cusp.workflows.vasp_multi_relax.MultiRelaxWorkChain method)
IncarWrapper (class in aiida_cusp.data.inputs.vasp_incar)
IncarWrapperError
init_from_tags() (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData method)
(aiida_cusp.data.VaspPotcarData method)
initialize_multi_relaxation() (aiida_cusp.workflows.MultiRelaxWorkChain method)
(aiida_cusp.workflows.vasp_multi_relax.MultiRelaxWorkChain method)
is_neb() (aiida_cusp.calculators.vasp_calculation.VaspCalculation method)
(aiida_cusp.calculators.VaspCalculation method)
is_unique() (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile class method)
K
keys_to_upper_case() (aiida_cusp.data.inputs.vasp_incar.IncarWrapper class method)
KpointWrapper (class in aiida_cusp.data.inputs.vasp_kpoint)
KpointWrapperError
L
lidi_serializer() (in module aiida_cusp.calculators.calculation_base)
line_int() (aiida_cusp.data.inputs.vasp_kpoint.KpointWrapper class method)
linkname() (aiida_cusp.parsers.vasp_file_parser.VaspFileParser method)
load_potential_contents() (aiida_cusp.utils.potcar.PotcarParser method)
(aiida_cusp.utils.PotcarParser method)
load_potential_file_node() (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData method)
(aiida_cusp.data.VaspPotcarData method)
load_reduced_contents() (aiida_cusp.utils.potcar.PotcarParser method)
(aiida_cusp.utils.PotcarParser method)
M
MODIFIABLE_SETTINGS (aiida_cusp.utils.defaults.CustodianDefaults attribute)
module
aiida_cusp
aiida_cusp.calculators
aiida_cusp.calculators.calculation_base
aiida_cusp.calculators.vasp_basic_calculation
aiida_cusp.calculators.vasp_calculation
aiida_cusp.calculators.vasp_neb_calculation
aiida_cusp.cli
aiida_cusp.cli.potcar_cmd
aiida_cusp.data
aiida_cusp.data.inputs
aiida_cusp.data.inputs.vasp_incar
aiida_cusp.data.inputs.vasp_kpoint
aiida_cusp.data.inputs.vasp_poscar
aiida_cusp.data.inputs.vasp_potcar
aiida_cusp.data.outputs
aiida_cusp.data.outputs.vasp_chgcar
aiida_cusp.data.outputs.vasp_contcar
aiida_cusp.data.outputs.vasp_generic
aiida_cusp.data.outputs.vasp_outcar
aiida_cusp.data.outputs.vasp_vasprun
aiida_cusp.data.outputs.vasp_wavecar
aiida_cusp.parsers
aiida_cusp.parsers.parser_base
aiida_cusp.parsers.vasp_file_parser
aiida_cusp.utils
aiida_cusp.utils.custodian
aiida_cusp.utils.decorators
aiida_cusp.utils.defaults
aiida_cusp.utils.exceptions
aiida_cusp.utils.potcar
aiida_cusp.utils.single_archive_data
aiida_cusp.workflows
aiida_cusp.workflows.vasp_multi_relax
monkhorst_float() (aiida_cusp.data.inputs.vasp_kpoint.KpointWrapper class method)
monkhorst_list() (aiida_cusp.data.inputs.vasp_kpoint.KpointWrapper class method)
MultiplePotcarError
MultiRelaxWorkChain (class in aiida_cusp.workflows)
(class in aiida_cusp.workflows.vasp_multi_relax)
N
name (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData property)
(aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile property)
(aiida_cusp.data.VaspPotcarData property)
NEB_NODE_PREFIX (aiida_cusp.utils.defaults.PluginDefaults attribute)
NEB_NODE_REGEX (aiida_cusp.utils.defaults.PluginDefaults attribute)
normalize() (aiida_cusp.data.inputs.vasp_kpoint.KpointWrapper class method)
normalized_filename() (aiida_cusp.parsers.vasp_file_parser.VaspFileParser method)
P
parse() (aiida_cusp.parsers.parser_base.ParserBase method)
(aiida_cusp.parsers.vasp_file_parser.VaspFileParser method)
parse_chgcar() (aiida_cusp.parsers.vasp_file_parser.VaspFileParser method)
parse_contcar() (aiida_cusp.parsers.vasp_file_parser.VaspFileParser method)
parse_functional() (aiida_cusp.utils.potcar.PotcarPathParser method)
parse_generic() (aiida_cusp.parsers.vasp_file_parser.VaspFileParser method)
parse_name() (aiida_cusp.utils.potcar.PotcarPathParser method)
parse_outcar() (aiida_cusp.parsers.vasp_file_parser.VaspFileParser method)
parse_vasprun_xml() (aiida_cusp.parsers.vasp_file_parser.VaspFileParser method)
parse_wavecar() (aiida_cusp.parsers.vasp_file_parser.VaspFileParser method)
PARSER_ARGS (aiida_cusp.utils.defaults.VasprunParsingDefaults attribute)
PARSER_OUTPUT_NAMESPACE (aiida_cusp.utils.defaults.PluginDefaults attribute)
parser_settings() (aiida_cusp.data.outputs.vasp_vasprun.VaspVasprunData method)
(aiida_cusp.data.VaspVasprunData method)
(aiida_cusp.parsers.parser_base.ParserBase method)
ParserBase (class in aiida_cusp.parsers.parser_base)
parsing_hook() (aiida_cusp.parsers.vasp_file_parser.VaspFileParser method)
PluginDefaults (class in aiida_cusp.utils.defaults)
PoscarWrapper (class in aiida_cusp.data.inputs.vasp_poscar)
PoscarWrapperError
potcar_from_linklist() (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData class method)
(aiida_cusp.data.VaspPotcarData class method)
potcar_props_from_name_list() (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData class method)
(aiida_cusp.data.VaspPotcarData class method)
PotcarParser (class in aiida_cusp.utils)
(class in aiida_cusp.utils.potcar)
PotcarParserError
PotcarPathError
PotcarPathParser (class in aiida_cusp.utils.potcar)
potential_element() (aiida_cusp.utils.potcar.PotcarParser method)
(aiida_cusp.utils.PotcarParser method)
potential_header() (aiida_cusp.utils.potcar.PotcarParser method)
(aiida_cusp.utils.PotcarParser method)
potential_title() (aiida_cusp.utils.potcar.PotcarParser method)
(aiida_cusp.utils.PotcarParser method)
potential_version() (aiida_cusp.utils.potcar.PotcarParser method)
(aiida_cusp.utils.PotcarParser method)
prepare_for_submission() (aiida_cusp.calculators.calculation_base.CalculationBase method)
R
register_output_nodes() (aiida_cusp.parsers.parser_base.ParserBase method)
register_workflow_outputs() (aiida_cusp.workflows.MultiRelaxWorkChain method)
(aiida_cusp.workflows.vasp_multi_relax.MultiRelaxWorkChain method)
remote_filelist() (aiida_cusp.calculators.calculation_base.CalculationBase method)
restart_copy_remote() (aiida_cusp.calculators.calculation_base.CalculationBase method)
restart_files_exclude() (aiida_cusp.calculators.calculation_base.CalculationBase method)
(aiida_cusp.calculators.vasp_calculation.VaspCalculation method)
(aiida_cusp.calculators.VaspCalculation method)
retrieve_permanent_list() (aiida_cusp.calculators.calculation_base.CalculationBase method)
retrieve_temporary_list() (aiida_cusp.calculators.calculation_base.CalculationBase method)
RUN_LOG_FNAME (aiida_cusp.utils.defaults.CustodianDefaults attribute)
run_vasp_relaxation() (aiida_cusp.workflows.MultiRelaxWorkChain method)
(aiida_cusp.workflows.vasp_multi_relax.MultiRelaxWorkChain method)
S
set_file() (aiida_cusp.utils.single_archive_data.SingleArchiveData method)
setup_calculation_inputs() (aiida_cusp.workflows.MultiRelaxWorkChain method)
(aiida_cusp.workflows.vasp_multi_relax.MultiRelaxWorkChain method)
setup_custodian_handlers() (aiida_cusp.utils.custodian.CustodianSettings method)
setup_custodian_settings() (aiida_cusp.calculators.calculation_base.CalculationBase method)
(aiida_cusp.utils.custodian.CustodianSettings method)
setup_vaspjob_settings() (aiida_cusp.utils.custodian.CustodianSettings method)
SingleArchiveData (class in aiida_cusp.utils.single_archive_data)
STDERR_FNAME (aiida_cusp.utils.defaults.PluginDefaults attribute)
STDOUT_FNAME (aiida_cusp.utils.defaults.PluginDefaults attribute)
structure_from_input() (aiida_cusp.data.inputs.vasp_kpoint.KpointWrapper class method)
(aiida_cusp.data.inputs.vasp_poscar.PoscarWrapper class method)
V
validate_and_initialize() (aiida_cusp.data.inputs.vasp_kpoint.KpointWrapper class method)
(aiida_cusp.data.inputs.vasp_poscar.PoscarWrapper class method)
validate_element() (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile method)
validate_functional() (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile method)
validate_handlers() (aiida_cusp.utils.custodian.CustodianSettings method)
validate_name() (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile method)
validate_path_is_potcar_file() (aiida_cusp.utils.potcar.PotcarPathParser method)
validate_settings() (aiida_cusp.utils.custodian.CustodianSettings method)
validate_version() (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile method)
vasp_calc_mpi_args() (aiida_cusp.calculators.calculation_base.CalculationBase method)
VASP_JOB_IMPORT_PATH (aiida_cusp.utils.defaults.CustodianDefaults attribute)
VASP_JOB_SETTINGS (aiida_cusp.utils.defaults.CustodianDefaults attribute)
VASP_NEB_JOB_IMPORT_PATH (aiida_cusp.utils.defaults.CustodianDefaults attribute)
VASP_NEB_JOB_SETTINGS (aiida_cusp.utils.defaults.CustodianDefaults attribute)
vasp_run_line() (aiida_cusp.calculators.calculation_base.CalculationBase method)
VaspBasicCalculation (class in aiida_cusp.calculators.vasp_basic_calculation)
VaspCalculation (class in aiida_cusp.calculators)
(class in aiida_cusp.calculators.vasp_calculation)
VaspChgcarData (class in aiida_cusp.data)
(class in aiida_cusp.data.outputs.vasp_chgcar)
VaspContcarData (class in aiida_cusp.data)
(class in aiida_cusp.data.outputs.vasp_contcar)
VaspDefaults (class in aiida_cusp.utils.defaults)
VaspFileParser (class in aiida_cusp.parsers.vasp_file_parser)
VaspGenericData (class in aiida_cusp.data)
(class in aiida_cusp.data.outputs.vasp_generic)
VaspIncarData (class in aiida_cusp.data)
(class in aiida_cusp.data.inputs.vasp_incar)
VaspKpointData (class in aiida_cusp.data)
(class in aiida_cusp.data.inputs.vasp_kpoint)
VaspNebCalculation (class in aiida_cusp.calculators.vasp_neb_calculation)
VaspOutcarData (class in aiida_cusp.data)
(class in aiida_cusp.data.outputs.vasp_outcar)
VaspPoscarData (class in aiida_cusp.data)
(class in aiida_cusp.data.inputs.vasp_poscar)
VaspPotcarData (class in aiida_cusp.data)
(class in aiida_cusp.data.inputs.vasp_potcar)
VaspPotcarDataError
VaspPotcarFile (class in aiida_cusp.data.inputs.vasp_potcar)
VaspPotcarFileError
VasprunParsingDefaults (class in aiida_cusp.utils.defaults)
VaspVasprunData (class in aiida_cusp.data)
(class in aiida_cusp.data.outputs.vasp_vasprun)
VaspWavecarData (class in aiida_cusp.data)
(class in aiida_cusp.data.outputs.vasp_wavecar)
verify_and_set_parser_settings() (aiida_cusp.parsers.vasp_file_parser.VaspFileParser method)
verify_parsed() (aiida_cusp.utils.potcar.PotcarParser method)
(aiida_cusp.utils.PotcarParser method)
verify_structure_inputs() (aiida_cusp.calculators.vasp_calculation.VaspCalculation method)
(aiida_cusp.calculators.VaspCalculation method)
verify_workflow_inputs() (aiida_cusp.workflows.MultiRelaxWorkChain method)
(aiida_cusp.workflows.vasp_multi_relax.MultiRelaxWorkChain method)
version (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData property)
(aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile property)
(aiida_cusp.data.VaspPotcarData property)
W
write_custodian_spec() (aiida_cusp.utils.custodian.CustodianSettings method)
write_file() (aiida_cusp.data.inputs.vasp_incar.VaspIncarData method)
(aiida_cusp.data.inputs.vasp_kpoint.VaspKpointData method)
(aiida_cusp.data.inputs.vasp_poscar.VaspPoscarData method)
(aiida_cusp.data.VaspIncarData method)
(aiida_cusp.data.VaspKpointData method)
(aiida_cusp.data.VaspPoscarData method)
(aiida_cusp.utils.single_archive_data.SingleArchiveData method)
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