aiida-cusp
v0.1.0b2
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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W
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)
apply_quirks() (aiida_cusp.utils.potcar.PotcarParser method)
(aiida_cusp.utils.PotcarParser method)
ARCHIVE_SUFFIX (aiida_cusp.utils.single_archive_data.SingleArchiveData attribute)
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.VaspCalculation method)
(aiida_cusp.calculators.vasp_basic_calculation.VaspBasicCalculation method)
(aiida_cusp.calculators.vasp_calculation.VaspCalculation method)
(aiida_cusp.calculators.vasp_neb_calculation.VaspNebCalculation 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
define() (aiida_cusp.calculators.calculation_base.CalculationBase class method)
(aiida_cusp.calculators.VaspCalculation 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)
E
element (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData attribute)
(aiida_cusp.data.VaspPotcarData attribute)
(aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile attribute)
ERROR_HANDLER_SETTINGS (aiida_cusp.utils.defaults.CustodianDefaults attribute)
F
filenode_uuid (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData attribute)
(aiida_cusp.data.VaspPotcarData attribute)
filepath (aiida_cusp.utils.single_archive_data.SingleArchiveData attribute)
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 attribute)
(aiida_cusp.data.VaspPotcarData attribute)
(aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile attribute)
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_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_description() (aiida_cusp.data.inputs.vasp_kpoint.VaspKpointData method)
(aiida_cusp.data.VaspKpointData method)
(aiida_cusp.data.VaspPoscarData method)
(aiida_cusp.data.inputs.vasp_poscar.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_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 attribute)
(aiida_cusp.data.VaspPotcarData attribute)
(aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile attribute)
hash_contents() (aiida_cusp.utils.potcar.PotcarParser method)
(aiida_cusp.utils.PotcarParser method)
I
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)
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)
monkhorst_float() (aiida_cusp.data.inputs.vasp_kpoint.KpointWrapper class method)
monkhorst_list() (aiida_cusp.data.inputs.vasp_kpoint.KpointWrapper class method)
MultiplePotcarError
N
name (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData attribute)
(aiida_cusp.data.VaspPotcarData attribute)
(aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile attribute)
NEB_NODE_PREFIX (aiida_cusp.utils.defaults.PluginDefaults attribute)
NEB_NODE_REGEX (aiida_cusp.utils.defaults.PluginDefaults attribute)
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)
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.VaspCalculation method)
(aiida_cusp.calculators.vasp_calculation.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)
S
set_file() (aiida_cusp.utils.single_archive_data.SingleArchiveData 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)
version (aiida_cusp.data.inputs.vasp_potcar.VaspPotcarData attribute)
(aiida_cusp.data.VaspPotcarData attribute)
(aiida_cusp.data.inputs.vasp_potcar.VaspPotcarFile attribute)
W
write_custodian_spec() (aiida_cusp.utils.custodian.CustodianSettings method)
write_file() (aiida_cusp.data.inputs.vasp_incar.VaspIncarData method)
(aiida_cusp.data.VaspIncarData method)
(aiida_cusp.data.VaspKpointData method)
(aiida_cusp.data.VaspPoscarData method)
(aiida_cusp.data.inputs.vasp_kpoint.VaspKpointData method)
(aiida_cusp.data.inputs.vasp_poscar.VaspPoscarData method)
(aiida_cusp.utils.single_archive_data.SingleArchiveData method)
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