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AiiDA-VASP 3.1.0 documentation
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A
add_custom_node() (aiida_vasp.parsers.vasp.VaspParser method)
add_file() (aiida_vasp.data.archive.ArchiveData method)
(aiida_vasp.data.potcar.PotcarFileData method)
add_output_node() (aiida_vasp.parsers.settings.ParserSettings method)
add_parsable_quantity() (aiida_vasp.parsers.quantity.ParsableQuantities method)
(aiida_vasp.parsers.vasp.VaspParser method)
add_parser_definition() (aiida_vasp.parsers.settings.ParserDefinitions method)
(aiida_vasp.parsers.vasp.VaspParser method)
aiida_vasp
module
aiida_vasp.assistant
module
aiida_vasp.assistant.parameters
module
aiida_vasp.calcs
module
aiida_vasp.calcs.base
module
aiida_vasp.calcs.immigrant
module
aiida_vasp.calcs.neb
module
aiida_vasp.calcs.vasp
module
aiida_vasp.calcs.vasp2w90
module
aiida_vasp.calcs.w90win
module
aiida_vasp.commands
module
aiida_vasp.commands.options
module
aiida_vasp.commands.potcar
module
aiida_vasp.data
module
aiida_vasp.data.archive
module
aiida_vasp.data.chargedensity
module
aiida_vasp.data.potcar
module
aiida_vasp.data.wavefun
module
aiida_vasp.parsers
module
aiida_vasp.parsers.base
module
aiida_vasp.parsers.content_parsers
module
aiida_vasp.parsers.content_parsers.base
module
aiida_vasp.parsers.content_parsers.chgcar
module
aiida_vasp.parsers.content_parsers.doscar
module
aiida_vasp.parsers.content_parsers.eigenval
module
aiida_vasp.parsers.content_parsers.incar
module
aiida_vasp.parsers.content_parsers.kpoints
module
aiida_vasp.parsers.content_parsers.outcar
module
aiida_vasp.parsers.content_parsers.poscar
module
aiida_vasp.parsers.content_parsers.potcar
module
aiida_vasp.parsers.content_parsers.stream
module
aiida_vasp.parsers.content_parsers.vasprun
module
aiida_vasp.parsers.content_parsers.win
module
aiida_vasp.parsers.neb
module
aiida_vasp.parsers.node_composer
module
aiida_vasp.parsers.quantity
module
aiida_vasp.parsers.settings
module
aiida_vasp.parsers.vasp
module
aiida_vasp.parsers.vasp2w90
module
aiida_vasp.utils
module
aiida_vasp.utils.aiida_utils
module
aiida_vasp.utils.bands
module
aiida_vasp.utils.compare_bands
module
aiida_vasp.utils.default_paws
module
aiida_vasp.utils.default_symbols
module
aiida_vasp.utils.delegates
module
aiida_vasp.utils.extended_dicts
module
aiida_vasp.utils.general
module
aiida_vasp.utils.inheritance
module
aiida_vasp.utils.neb
module
aiida_vasp.utils.workchains
module
aiida_vasp.workchains
module
aiida_vasp.workchains.bands
module
aiida_vasp.workchains.converge
module
aiida_vasp.workchains.immigrant
module
aiida_vasp.workchains.master
module
aiida_vasp.workchains.neb
module
aiida_vasp.workchains.relax
module
aiida_vasp.workchains.vasp
module
aiida_version() (in module aiida_vasp.utils.aiida_utils)
analyze_conv() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
analyze_convergence() (aiida_vasp.workchains.relax.RelaxWorkChain method)
analyze_pw_after_comp() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
analyze_pw_after_disp() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
analyze_pw_conv() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
append() (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo method)
archive() (aiida_vasp.data.archive.ArchiveData method)
ArchiveData (class in aiida_vasp.data.archive)
assignment (aiida_vasp.parsers.content_parsers.win.KeyValueParser attribute)
ATOM (aiida_vasp.assistant.parameters.OrbitEnum attribute)
ATOM_LM (aiida_vasp.assistant.parameters.OrbitEnum attribute)
ATOM_LM_PHASE (aiida_vasp.assistant.parameters.OrbitEnum attribute)
ATOM_LM_WAVE (aiida_vasp.assistant.parameters.OrbitEnum attribute)
ATOMIC (aiida_vasp.assistant.parameters.ChargeEnum attribute)
attach_labels() (in module aiida_vasp.workchains.bands)
B
band_error() (in module aiida_vasp.utils.compare_bands)
band_gap() (in module aiida_vasp.utils.compare_bands)
band_properties (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
bands_error() (in module aiida_vasp.utils.compare_bands)
BandsWorkChain (class in aiida_vasp.workchains.bands)
BaseFileParser (class in aiida_vasp.parsers.content_parsers.base)
BaseKeyValueParser (class in aiida_vasp.parsers.content_parsers.win)
BaseParser (class in aiida_vasp.parsers.base)
block (aiida_vasp.parsers.content_parsers.win.WinParser attribute)
bool() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
bool_false (aiida_vasp.parsers.content_parsers.win.KeyValueParser attribute)
bool_true (aiida_vasp.parsers.content_parsers.win.KeyValueParser attribute)
born_charges (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
brmix (aiida_vasp.parsers.vasp.NotificationComposer property)
by_older() (in module aiida_vasp.data.potcar)
by_user() (in module aiida_vasp.data.potcar)
C
cell (aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser property)
CHARGE (aiida_vasp.assistant.parameters.ChargeEnum attribute)
charge_density (aiida_vasp.parsers.content_parsers.chgcar.ChgcarParser property)
ChargedensityData (class in aiida_vasp.data.chargedensity)
ChargeEnum (class in aiida_vasp.assistant.parameters)
check() (aiida_vasp.assistant.parameters.ParserSettingsChecker method)
check_born_charges() (aiida_vasp.assistant.parameters.ParserSettingsChecker method)
check_calc_is_finished() (aiida_vasp.workchains.vasp.VaspWorkChain method)
check_dynmat() (aiida_vasp.assistant.parameters.ParserSettingsChecker method)
check_electronic_converged() (aiida_vasp.workchains.vasp.VaspWorkChain method)
check_inputs() (in module aiida_vasp.assistant.parameters)
check_ionic_converged() (aiida_vasp.workchains.vasp.VaspWorkChain method)
check_maximum_stress() (aiida_vasp.assistant.parameters.ParserSettingsChecker method)
check_misc_output() (aiida_vasp.workchains.vasp.VaspWorkChain method)
check_positions_convergence() (aiida_vasp.workchains.relax.RelaxWorkChain method)
check_restart_folder() (aiida_vasp.calcs.base.VaspCalcBase method)
check_shape_convergence() (aiida_vasp.workchains.relax.RelaxWorkChain method)
check_volume_convergence() (aiida_vasp.workchains.relax.RelaxWorkChain method)
check_wavecar_chgcar() (aiida_vasp.assistant.parameters.ParserSettingsChecker method)
ChgcarParser (class in aiida_vasp.parsers.content_parsers.chgcar)
clean_nan_values() (in module aiida_vasp.parsers.node_composer)
clean_value() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
cmp_get_authinfo() (in module aiida_vasp.utils.aiida_utils)
cmp_get_transport() (in module aiida_vasp.utils.aiida_utils)
cmp_load_verdi_data() (in module aiida_vasp.utils.aiida_utils)
cmp_version() (in module aiida_vasp.utils.aiida_utils)
COMBINED_NODES (aiida_vasp.parsers.neb.NEBNodeComposer attribute)
COMBINED_QUANTITY (aiida_vasp.parsers.neb.NEBNodeComposer attribute)
comment (aiida_vasp.parsers.content_parsers.win.KeyValueParser attribute)
(aiida_vasp.parsers.content_parsers.win.WinParser attribute)
compare_bands() (in module aiida_vasp.utils.compare_bands)
compare_from_window_wf() (in module aiida_vasp.utils.compare_bands)
compare_structures() (in module aiida_vasp.utils.workchains)
compose() (aiida_vasp.parsers.vasp.NotificationComposer method)
compose_core_array() (aiida_vasp.parsers.node_composer.NodeComposer static method)
compose_core_array_bands() (aiida_vasp.parsers.node_composer.NodeComposer method)
compose_core_array_kpoints() (aiida_vasp.parsers.node_composer.NodeComposer static method)
compose_core_array_trajectory() (aiida_vasp.parsers.node_composer.NodeComposer static method)
compose_core_dict() (aiida_vasp.parsers.node_composer.NodeComposer static method)
compose_core_structure() (aiida_vasp.parsers.node_composer.NodeComposer static method)
compose_exit_code() (in module aiida_vasp.utils.workchains)
compose_node() (aiida_vasp.parsers.node_composer.NodeComposer method)
compose_nodes() (aiida_vasp.parsers.neb.NEBNodeComposer method)
(aiida_vasp.parsers.node_composer.NodeComposer method)
COMPOSER_CLASS (aiida_vasp.parsers.neb.VtstNebParser attribute)
(aiida_vasp.parsers.vasp.VaspParser attribute)
compress_cell() (in module aiida_vasp.utils.aiida_utils)
compressed_structure() (in module aiida_vasp.utils.aiida_utils)
CONSTANT_ATOMIC (aiida_vasp.assistant.parameters.ChargeEnum attribute)
CONSTANT_CHARGE (aiida_vasp.assistant.parameters.ChargeEnum attribute)
content (aiida_vasp.parsers.content_parsers.potcar.PotcarIo property)
CONTENT_PARSER_SETS (in module aiida_vasp.parsers.settings)
ConvergeWorkChain (class in aiida_vasp.workchains.converge)
convert_kpoints() (aiida_vasp.parsers.vasp2w90.Vasp2w90Parser static method)
copy_parameter() (in module aiida_vasp.utils.aiida_utils)
copytree() (in module aiida_vasp.utils.general)
count_kinds() (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo class method)
create_authinfo() (in module aiida_vasp.utils.aiida_utils)
critical_notifications_to_check (aiida_vasp.parsers.settings.ParserSettings property)
D
default_array() (in module aiida_vasp.workchains.converge)
DEFAULT_SETTINGS (aiida_vasp.parsers.content_parsers.base.BaseFileParser attribute)
(aiida_vasp.parsers.content_parsers.chgcar.ChgcarParser attribute)
(aiida_vasp.parsers.content_parsers.doscar.DoscarParser attribute)
(aiida_vasp.parsers.content_parsers.eigenval.EigenvalParser attribute)
(aiida_vasp.parsers.content_parsers.incar.IncarParser attribute)
(aiida_vasp.parsers.content_parsers.kpoints.KpointsParser attribute)
(aiida_vasp.parsers.content_parsers.outcar.OutcarParser attribute)
(aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser attribute)
(aiida_vasp.parsers.content_parsers.poscar.PoscarParser attribute)
(aiida_vasp.parsers.content_parsers.potcar.PotcarParser attribute)
(aiida_vasp.parsers.content_parsers.stream.StreamParser attribute)
(aiida_vasp.parsers.content_parsers.vasprun.VasprunParser attribute)
define() (aiida_vasp.calcs.base.VaspCalcBase class method)
(aiida_vasp.calcs.immigrant.VaspImmigrant class method)
(aiida_vasp.calcs.neb.VaspNEBCalculation class method)
(aiida_vasp.calcs.vasp.VaspCalculation class method)
(aiida_vasp.calcs.vasp2w90.Vasp2w90Calculation class method)
(aiida_vasp.workchains.bands.BandsWorkChain class method)
(aiida_vasp.workchains.converge.ConvergeWorkChain class method)
(aiida_vasp.workchains.immigrant.VaspImmigrantWorkChain class method)
(aiida_vasp.workchains.master.MasterWorkChain class method)
(aiida_vasp.workchains.neb.VaspNEBWorkChain class method)
(aiida_vasp.workchains.relax.RelaxWorkChain class method)
(aiida_vasp.workchains.vasp.VaspWorkChain class method)
delegate_method_kwargs() (in module aiida_vasp.utils.delegates)
delete_keys_from_dict() (in module aiida_vasp.utils.extended_dicts)
delete_nested_key() (in module aiida_vasp.utils.extended_dicts)
detect_old_style_groups() (in module aiida_vasp.commands.potcar)
DictToWin (class in aiida_vasp.calcs.w90win)
DictWithAttributes (class in aiida_vasp.utils.extended_dicts)
dielectrics (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
displace_position() (in module aiida_vasp.utils.aiida_utils)
displaced_structure() (in module aiida_vasp.utils.aiida_utils)
dos (aiida_vasp.parsers.content_parsers.doscar.DoscarParser property)
(aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
DoscarParser (class in aiida_vasp.parsers.content_parsers.doscar)
dynmat (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
E
edddav_zhegv (aiida_vasp.parsers.vasp.NotificationComposer property)
eddrmm_zhegv (aiida_vasp.parsers.vasp.NotificationComposer property)
EigenvalParser (class in aiida_vasp.parsers.content_parsers.eigenval)
eigenvalues (aiida_vasp.parsers.content_parsers.eigenval.EigenvalParser property)
(aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
elastic_moduli (aiida_vasp.parsers.content_parsers.outcar.OutcarParser property)
element (aiida_vasp.data.potcar.PotcarMetadataMixin property)
element_symbols (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo property)
empty_line (aiida_vasp.parsers.content_parsers.win.BaseKeyValueParser attribute)
energies (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
ENERGY_MAPPING (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser attribute)
ENERGY_MAPPING_VASP5 (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser attribute)
ensure_structure_data() (in module aiida_vasp.calcs.neb)
equivalent_quantity_keys (aiida_vasp.parsers.quantity.ParsableQuantities property)
errors (aiida_vasp.parsers.content_parsers.stream.StreamParser property)
exists() (aiida_vasp.data.potcar.PotcarMetadataMixin class method)
export_archive() (aiida_vasp.data.potcar.PotcarFileData method)
export_family_archive() (aiida_vasp.data.potcar.PotcarData class method)
export_family_folder() (aiida_vasp.data.potcar.PotcarData class method)
export_file() (aiida_vasp.data.potcar.PotcarFileData method)
extract_bands() (aiida_vasp.workchains.master.MasterWorkChain method)
extract_dos() (aiida_vasp.workchains.master.MasterWorkChain method)
extract_tarfile() (in module aiida_vasp.data.potcar)
F
failed (aiida_vasp.parsers.node_composer.NodeComposer property)
FERMI (aiida_vasp.assistant.parameters.IntSmearingEnum attribute)
fermi_level (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
fetch_k_grid() (in module aiida_vasp.utils.workchains)
fetch_symbols_from_elements() (in module aiida_vasp.parsers.content_parsers.poscar)
file_dispatch() (aiida_vasp.data.potcar.PotcarWalker method)
file_node (aiida_vasp.parsers.content_parsers.potcar.PotcarIo property)
file_not_uploaded() (aiida_vasp.data.potcar.PotcarData class method)
final_forces (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
final_stress (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
final_structure (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
finalize() (aiida_vasp.workchains.bands.BandsWorkChain method)
(aiida_vasp.workchains.converge.ConvergeWorkChain method)
(aiida_vasp.workchains.master.MasterWorkChain method)
(aiida_vasp.workchains.relax.RelaxWorkChain method)
find() (aiida_vasp.data.potcar.PotcarData class method)
(aiida_vasp.data.potcar.PotcarMetadataMixin class method)
find_file_node() (aiida_vasp.data.potcar.PotcarData method)
find_key_in_dicts() (in module aiida_vasp.utils.extended_dicts)
find_kv() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
find_one() (aiida_vasp.data.potcar.PotcarMetadataMixin class method)
fix_atom_order() (in module aiida_vasp.utils.neb)
flatten() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
float() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
float_unit() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
forces (aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser property)
(aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
from_() (aiida_vasp.parsers.content_parsers.potcar.PotcarIo class method)
from_structure() (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo class method)
full_name (aiida_vasp.data.potcar.PotcarMetadataMixin property)
functional (aiida_vasp.data.potcar.PotcarMetadataMixin property)
G
GAUSSIAN (aiida_vasp.assistant.parameters.IntSmearingEnum attribute)
get() (aiida_vasp.parsers.settings.ParserSettings method)
get_all() (in module aiida_vasp.utils.default_symbols)
get_archive() (aiida_vasp.data.archive.ArchiveData method)
get_archive_list() (aiida_vasp.data.archive.ArchiveData method)
get_band_properties() (in module aiida_vasp.utils.compare_bands)
get_band_properties_from_data() (in module aiida_vasp.utils.compare_bands)
get_bs_dims() (in module aiida_vasp.utils.bands)
get_builder_from_folder() (aiida_vasp.calcs.immigrant.VaspImmigrant class method)
get_chgcar_input() (in module aiida_vasp.calcs.immigrant)
get_content() (aiida_vasp.data.potcar.PotcarData method)
(aiida_vasp.data.potcar.PotcarFileData method)
get_contents_sha512() (aiida_vasp.data.potcar.PotcarFileData class method)
get_converter_iter() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
get_current_user() (in module aiida_vasp.utils.aiida_utils)
get_data_class() (in module aiida_vasp.utils.aiida_utils)
get_data_node() (in module aiida_vasp.utils.aiida_utils)
get_efermi() (in module aiida_vasp.utils.bands)
get_family_names() (aiida_vasp.data.potcar.PotcarData method)
get_file_obj() (aiida_vasp.data.potcar.PotcarFileData method)
get_file_obj_and_tar_obj() (aiida_vasp.data.potcar.PotcarFileData method)
get_file_sha512() (aiida_vasp.data.potcar.PotcarFileData class method)
get_full_names() (aiida_vasp.data.potcar.PotcarData class method)
get_image_str() (aiida_vasp.parsers.neb.NEBNodeComposer static method)
get_incar_input() (in module aiida_vasp.calcs.immigrant)
get_inputs_from_folder() (aiida_vasp.calcs.immigrant.VaspImmigrant class method)
get_isif_from_dof() (aiida_vasp.assistant.parameters.RelaxModeEnum class method)
get_kp_labels() (in module aiida_vasp.utils.bands)
get_kp_node() (in module aiida_vasp.utils.bands)
get_kpoints_input() (in module aiida_vasp.calcs.immigrant)
get_kpoints_path() (aiida_vasp.workchains.bands.BandsWorkChain method)
get_ldau_keys() (in module aiida_vasp.workchains.neb)
get_lines() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
get_lorbit_from_combination() (aiida_vasp.assistant.parameters.OrbitEnum class method)
get_num_images() (aiida_vasp.parsers.neb.NEBNodeComposer method)
(aiida_vasp.parsers.neb.VtstNebParser method)
get_or_create() (aiida_vasp.data.potcar.PotcarData class method)
(aiida_vasp.data.potcar.PotcarFileData class method)
get_or_create_from_contents() (aiida_vasp.data.potcar.PotcarData class method)
(aiida_vasp.data.potcar.PotcarFileData class method)
get_or_create_from_file() (aiida_vasp.data.potcar.PotcarData class method)
get_outer_window() (in module aiida_vasp.utils.compare_bands)
get_poscar_input() (in module aiida_vasp.calcs.immigrant)
get_potcar_group() (aiida_vasp.data.potcar.PotcarData class method)
get_potcar_groups() (aiida_vasp.data.potcar.PotcarData class method)
get_potcar_input() (in module aiida_vasp.calcs.immigrant)
get_potcars_dict() (aiida_vasp.data.potcar.PotcarData class method)
get_potcars_from_structure() (aiida_vasp.data.potcar.PotcarData class method)
get_potentials_dict() (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo method)
get_quantity() (aiida_vasp.parsers.content_parsers.base.BaseFileParser method)
get_recommendations() (in module aiida_vasp.utils.default_symbols)
get_wavecar_input() (in module aiida_vasp.calcs.immigrant)
H
handle_tarfile() (aiida_vasp.data.potcar.PotcarWalker class method)
handle_unconverged() (aiida_vasp.workchains.neb.VaspNEBWorkChain method)
handle_unfinished() (aiida_vasp.workchains.neb.VaspNEBWorkChain method)
handler_always_attach_outputs() (aiida_vasp.workchains.vasp.VaspWorkChain method)
handler_calculation_did_not_run() (aiida_vasp.workchains.vasp.VaspWorkChain method)
handler_electronic_conv() (aiida_vasp.workchains.vasp.VaspWorkChain method)
handler_electronic_conv_alt() (aiida_vasp.workchains.vasp.VaspWorkChain method)
handler_ionic_conv() (aiida_vasp.workchains.vasp.VaspWorkChain method)
handler_ionic_conv_enhanced() (aiida_vasp.workchains.vasp.VaspWorkChain method)
handler_misc_not_exist() (aiida_vasp.workchains.vasp.VaspWorkChain method)
handler_unfinished_calc_generic() (aiida_vasp.workchains.vasp.VaspWorkChain method)
handler_unfinished_calc_generic_alt() (aiida_vasp.workchains.vasp.VaspWorkChain method)
handler_unfinished_calc_ionic() (aiida_vasp.workchains.vasp.VaspWorkChain method)
handler_unfinished_calc_ionic_alt() (aiida_vasp.workchains.vasp.VaspWorkChain method)
handler_vasp_critical_error() (aiida_vasp.workchains.vasp.VaspWorkChain method)
has_entries (aiida_vasp.parsers.content_parsers.stream.StreamParser property)
has_full_dat() (aiida_vasp.parsers.vasp2w90.Vasp2w90Parser method)
hessian (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
I
ignore_nelm_breach_relax() (aiida_vasp.workchains.vasp.VaspWorkChain method)
image_folder_paths() (in module aiida_vasp.calcs.neb)
immigrant() (aiida_vasp.calcs.vasp.VaspCalculation class method)
incar (aiida_vasp.parsers.content_parsers.incar.IncarParser property)
IncarParser (class in aiida_vasp.parsers.content_parsers.incar)
inherit_and_merge_parameters() (in module aiida_vasp.assistant.parameters)
init_bands() (aiida_vasp.workchains.master.MasterWorkChain method)
init_comp_conv() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
init_converged() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
init_disp_conv() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
init_dos() (aiida_vasp.workchains.master.MasterWorkChain method)
init_inputs() (aiida_vasp.workchains.immigrant.VaspImmigrantWorkChain method)
(aiida_vasp.workchains.vasp.VaspWorkChain method)
init_kpoints_conv_calc() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
init_next_workchain() (aiida_vasp.workchains.bands.BandsWorkChain method)
(aiida_vasp.workchains.converge.ConvergeWorkChain method)
(aiida_vasp.workchains.relax.RelaxWorkChain method)
init_prerun() (aiida_vasp.workchains.master.MasterWorkChain method)
init_pw_conv_calc() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
init_rel_conv() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
init_relaxed() (aiida_vasp.workchains.relax.RelaxWorkChain method)
init_with_kwargs() (aiida_vasp.data.potcar.PotcarFileData method)
(aiida_vasp.parsers.content_parsers.potcar.PotcarIo method)
init_workchain() (aiida_vasp.workchains.master.MasterWorkChain method)
initialize() (aiida_vasp.workchains.bands.BandsWorkChain method)
(aiida_vasp.workchains.converge.ConvergeWorkChain method)
(aiida_vasp.workchains.master.MasterWorkChain method)
(aiida_vasp.workchains.relax.RelaxWorkChain method)
int() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
int_unit() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
IntSmearingEnum (class in aiida_vasp.assistant.parameters)
IONIC_RELAXATION_CG (aiida_vasp.assistant.parameters.RelaxAlgoEnum attribute)
IONIC_RELAXATION_RMM_DIIS (aiida_vasp.assistant.parameters.RelaxAlgoEnum attribute)
is_noncollinear (aiida_vasp.workchains.vasp.VaspWorkChain property)
K
KeyValueParser (class in aiida_vasp.parsers.content_parsers.win)
kpoints (aiida_vasp.parsers.content_parsers.eigenval.EigenvalParser property)
(aiida_vasp.parsers.content_parsers.kpoints.KpointsParser property)
(aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
KpointsParser (class in aiida_vasp.parsers.content_parsers.kpoints)
kv_dict() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
kv_list() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
L
last_forces (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
last_stress (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
last_structure (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
line() (aiida_vasp.parsers.content_parsers.win.BaseKeyValueParser class method)
list_files_recursive() (in module aiida_vasp.parsers.base)
list_valid_objects_in_remote() (in module aiida_vasp.workchains.vasp)
loop_structures() (aiida_vasp.workchains.master.MasterWorkChain method)
M
magnetization (aiida_vasp.parsers.content_parsers.outcar.OutcarParser property)
magnetization_density (aiida_vasp.parsers.content_parsers.chgcar.ChgcarParser property)
make_reference_bands_inline() (in module aiida_vasp.utils.compare_bands)
MasterWorkChain (class in aiida_vasp.workchains.master)
max_retrieve_list() (aiida_vasp.calcs.base.VaspCalcBase class method)
maximum_force (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
maximum_stress (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
metadata (aiida_vasp.parsers.content_parsers.potcar.PotcarParser property)
migrate_potcar_group() (in module aiida_vasp.data.potcar)
model_version (aiida_vasp.data.potcar.VersioningMixin property)
module
aiida_vasp
aiida_vasp.assistant
aiida_vasp.assistant.parameters
aiida_vasp.calcs
aiida_vasp.calcs.base
aiida_vasp.calcs.immigrant
aiida_vasp.calcs.neb
aiida_vasp.calcs.vasp
aiida_vasp.calcs.vasp2w90
aiida_vasp.calcs.w90win
aiida_vasp.commands
aiida_vasp.commands.options
aiida_vasp.commands.potcar
aiida_vasp.data
aiida_vasp.data.archive
aiida_vasp.data.chargedensity
aiida_vasp.data.potcar
aiida_vasp.data.wavefun
aiida_vasp.parsers
aiida_vasp.parsers.base
aiida_vasp.parsers.content_parsers
aiida_vasp.parsers.content_parsers.base
aiida_vasp.parsers.content_parsers.chgcar
aiida_vasp.parsers.content_parsers.doscar
aiida_vasp.parsers.content_parsers.eigenval
aiida_vasp.parsers.content_parsers.incar
aiida_vasp.parsers.content_parsers.kpoints
aiida_vasp.parsers.content_parsers.outcar
aiida_vasp.parsers.content_parsers.poscar
aiida_vasp.parsers.content_parsers.potcar
aiida_vasp.parsers.content_parsers.stream
aiida_vasp.parsers.content_parsers.vasprun
aiida_vasp.parsers.content_parsers.win
aiida_vasp.parsers.neb
aiida_vasp.parsers.node_composer
aiida_vasp.parsers.quantity
aiida_vasp.parsers.settings
aiida_vasp.parsers.vasp
aiida_vasp.parsers.vasp2w90
aiida_vasp.utils
aiida_vasp.utils.aiida_utils
aiida_vasp.utils.bands
aiida_vasp.utils.compare_bands
aiida_vasp.utils.default_paws
aiida_vasp.utils.default_symbols
aiida_vasp.utils.delegates
aiida_vasp.utils.extended_dicts
aiida_vasp.utils.general
aiida_vasp.utils.inheritance
aiida_vasp.utils.neb
aiida_vasp.utils.workchains
aiida_vasp.workchains
aiida_vasp.workchains.bands
aiida_vasp.workchains.converge
aiida_vasp.workchains.immigrant
aiida_vasp.workchains.master
aiida_vasp.workchains.neb
aiida_vasp.workchains.relax
aiida_vasp.workchains.vasp
MP (aiida_vasp.assistant.parameters.IntSmearingEnum attribute)
MultiPotcarIo (class in aiida_vasp.parsers.content_parsers.potcar)
N
neb_data (aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser property)
neb_interpolate() (in module aiida_vasp.utils.neb)
NEBNodeComposer (class in aiida_vasp.parsers.neb)
NEBParsableQuantities (class in aiida_vasp.parsers.neb)
NEBSettings (class in aiida_vasp.parsers.neb)
new_wannier_parameters() (aiida_vasp.calcs.vasp2w90.Vasp2w90Calculation static method)
NO_RWIGS_ATOM (aiida_vasp.assistant.parameters.OrbitEnum attribute)
NO_RWIGS_ATOM_LM (aiida_vasp.assistant.parameters.OrbitEnum attribute)
NO_RWIGS_ATOM_LM_PHASE (aiida_vasp.assistant.parameters.OrbitEnum attribute)
NO_RWIGS_ATOM_LM_PHASE_AUTO (aiida_vasp.assistant.parameters.OrbitEnum attribute)
NO_UPDATE (aiida_vasp.assistant.parameters.RelaxAlgoEnum attribute)
node (aiida_vasp.parsers.content_parsers.potcar.PotcarIo property)
NodeComposer (class in aiida_vasp.parsers.node_composer)
NODES (aiida_vasp.parsers.neb.NEBSettings attribute)
(aiida_vasp.parsers.settings.ParserSettings attribute)
normalize_potcar_contents() (in module aiida_vasp.data.potcar)
NotificationComposer (class in aiida_vasp.parsers.vasp)
notifications (aiida_vasp.parsers.content_parsers.stream.StreamParser property)
number_of_entries (aiida_vasp.parsers.content_parsers.stream.StreamParser property)
O
occupancies (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
old_versions_in_db() (aiida_vasp.data.potcar.VersioningMixin class method)
on_except() (aiida_vasp.workchains.vasp.VaspWorkChain method)
on_terminated() (aiida_vasp.workchains.vasp.VaspWorkChain method)
OPEN_MODE (aiida_vasp.parsers.content_parsers.base.BaseFileParser attribute)
(aiida_vasp.parsers.content_parsers.vasprun.VasprunParser attribute)
OrbitEnum (class in aiida_vasp.assistant.parameters)
ordered_unique_list() (in module aiida_vasp.calcs.vasp)
ordered_unique_symbols() (in module aiida_vasp.calcs.vasp)
original_file_name (aiida_vasp.data.potcar.PotcarMetadataMixin property)
OutcarParser (class in aiida_vasp.parsers.content_parsers.outcar)
output_nodes_dict (aiida_vasp.parsers.settings.ParserSettings property)
P
parameters (aiida_vasp.assistant.parameters.ParametersMassage property)
ParameterSetFunctions (class in aiida_vasp.assistant.parameters)
ParametersMassage (class in aiida_vasp.assistant.parameters)
PARSABLE_QUANTITIES (aiida_vasp.parsers.content_parsers.base.BaseFileParser attribute)
parsable_quantities (aiida_vasp.parsers.content_parsers.base.BaseFileParser property)
PARSABLE_QUANTITIES (aiida_vasp.parsers.content_parsers.chgcar.ChgcarParser attribute)
(aiida_vasp.parsers.content_parsers.doscar.DoscarParser attribute)
(aiida_vasp.parsers.content_parsers.eigenval.EigenvalParser attribute)
(aiida_vasp.parsers.content_parsers.incar.IncarParser attribute)
(aiida_vasp.parsers.content_parsers.kpoints.KpointsParser attribute)
(aiida_vasp.parsers.content_parsers.outcar.OutcarParser attribute)
(aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser attribute)
(aiida_vasp.parsers.content_parsers.poscar.PoscarParser attribute)
(aiida_vasp.parsers.content_parsers.potcar.PotcarParser attribute)
(aiida_vasp.parsers.content_parsers.stream.StreamParser attribute)
(aiida_vasp.parsers.content_parsers.vasprun.VasprunParser attribute)
ParsableQuantities (class in aiida_vasp.parsers.quantity)
parse() (aiida_vasp.calcs.w90win.DictToWin class method)
(aiida_vasp.parsers.base.BaseParser method)
(aiida_vasp.parsers.vasp.VaspParser method)
parse_win() (aiida_vasp.parsers.content_parsers.win.WinParser class method)
(aiida_vasp.parsers.vasp2w90.Vasp2w90Parser method)
parse_with_retrieved() (aiida_vasp.parsers.vasp2w90.Vasp2w90Parser method)
parser_definitions (aiida_vasp.parsers.settings.ParserDefinitions property)
parser_settings (aiida_vasp.parsers.vasp.VaspParser property)
ParserDefinitions (class in aiida_vasp.parsers.settings)
ParserSettings (class in aiida_vasp.parsers.settings)
ParserSettingsChecker (class in aiida_vasp.assistant.parameters)
parsevasp_to_aiida() (in module aiida_vasp.parsers.content_parsers.kpoints)
(in module aiida_vasp.parsers.content_parsers.poscar)
PARTIAL (aiida_vasp.assistant.parameters.IntSmearingEnum attribute)
PawInfo (class in aiida_vasp.utils.default_symbols)
perform_relaxation() (aiida_vasp.workchains.relax.RelaxWorkChain method)
perform_static() (aiida_vasp.workchains.relax.RelaxWorkChain method)
plot_bands() (in module aiida_vasp.utils.bands)
plot_bstr() (in module aiida_vasp.utils.bands)
plot_errors_vs_iwsize() (in module aiida_vasp.utils.compare_bands)
POS_ONLY (aiida_vasp.assistant.parameters.RelaxModeEnum attribute)
POS_SHAPE (aiida_vasp.assistant.parameters.RelaxModeEnum attribute)
POS_SHAPE_VOL (aiida_vasp.assistant.parameters.RelaxModeEnum attribute)
PoscarParser (class in aiida_vasp.parsers.content_parsers.poscar)
positions (aiida_vasp.parsers.content_parsers.outcar.VtstNebOutcarParser property)
PotcarData (class in aiida_vasp.data.potcar)
PotcarFileData (class in aiida_vasp.data.potcar)
PotcarGroup (class in aiida_vasp.data.potcar)
PotcarIo (class in aiida_vasp.parsers.content_parsers.potcar)
PotcarMetadataMixin (class in aiida_vasp.data.potcar)
PotcarParser (class in aiida_vasp.parsers.content_parsers.potcar)
potcars (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo property)
PotcarWalker (class in aiida_vasp.data.potcar)
POTENTIAL (aiida_vasp.assistant.parameters.ChargeEnum attribute)
potential_set (aiida_vasp.data.potcar.PotcarMetadataMixin property)
potentials_order() (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo class method)
prepare_for_submission() (aiida_vasp.calcs.base.VaspCalcBase method)
(aiida_vasp.calcs.neb.VaspNEBCalculation method)
(aiida_vasp.calcs.vasp.VaspCalculation method)
(aiida_vasp.calcs.vasp2w90.Vasp2w90Calculation method)
prepare_inputs() (aiida_vasp.workchains.vasp.VaspWorkChain method)
prepare_process_inputs() (in module aiida_vasp.utils.workchains)
projectors (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
Q
quantity_keys_to_content (aiida_vasp.parsers.quantity.ParsableQuantities property)
quantity_keys_to_parse (aiida_vasp.parsers.quantity.ParsableQuantities property)
quantity_names_to_parse (aiida_vasp.parsers.settings.ParserSettings property)
query_by_attrs() (aiida_vasp.data.potcar.PotcarData class method)
(aiida_vasp.data.potcar.PotcarMetadataMixin class method)
querybuild() (in module aiida_vasp.utils.aiida_utils)
R
read() (aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo class method)
RelaxAlgoEnum (class in aiida_vasp.assistant.parameters)
RelaxModeEnum (class in aiida_vasp.assistant.parameters)
RelaxWorkChain (class in aiida_vasp.workchains.relax)
remote_copy_restart_folder() (aiida_vasp.calcs.base.VaspCalcBase method)
(aiida_vasp.calcs.neb.VaspNEBCalculation method)
results() (aiida_vasp.workchains.bands.BandsWorkChain method)
(aiida_vasp.workchains.converge.ConvergeWorkChain method)
(aiida_vasp.workchains.neb.VaspNEBWorkChain method)
(aiida_vasp.workchains.relax.RelaxWorkChain method)
results_kpoints_conv_calc() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
results_pw_conv_calc() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
retval() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
run() (aiida_vasp.calcs.immigrant.VaspImmigrant method)
run_conv_calcs() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
run_kpoints_conv_calcs() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
run_kpoints_conv_comp_calcs() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
run_kpoints_conv_disp_calcs() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
run_next_workchain() (aiida_vasp.workchains.bands.BandsWorkChain method)
(aiida_vasp.workchains.converge.ConvergeWorkChain method)
(aiida_vasp.workchains.master.MasterWorkChain method)
(aiida_vasp.workchains.relax.RelaxWorkChain method)
run_next_workchains() (aiida_vasp.workchains.relax.RelaxWorkChain method)
run_pw_conv_calcs() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
run_pw_conv_comp_calcs() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
run_pw_conv_disp_calcs() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
run_stats (aiida_vasp.parsers.content_parsers.outcar.OutcarParser property)
run_status (aiida_vasp.parsers.content_parsers.outcar.OutcarParser property)
(aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
S
seekpath_structure_analysis() (in module aiida_vasp.workchains.bands)
set_ediffg() (aiida_vasp.assistant.parameters.ParameterSetFunctions method)
set_encut() (aiida_vasp.assistant.parameters.ParameterSetFunctions method)
set_ibrion() (aiida_vasp.assistant.parameters.ParameterSetFunctions method)
set_icharg() (aiida_vasp.assistant.parameters.ParameterSetFunctions method)
set_isif() (aiida_vasp.assistant.parameters.ParameterSetFunctions method)
set_ismear() (aiida_vasp.assistant.parameters.ParameterSetFunctions method)
set_lorbit() (aiida_vasp.assistant.parameters.ParameterSetFunctions method)
set_node() (aiida_vasp.parsers.vasp2w90.Vasp2w90Parser method)
set_nsw() (aiida_vasp.assistant.parameters.ParameterSetFunctions method)
set_potcar_file_node() (aiida_vasp.data.potcar.PotcarData method)
set_version() (aiida_vasp.data.potcar.VersioningMixin method)
settings (aiida_vasp.parsers.settings.ParserSettings property)
setup() (aiida_vasp.parsers.quantity.ParsableQuantities method)
(aiida_vasp.workchains.neb.VaspNEBWorkChain method)
(aiida_vasp.workchains.vasp.VaspWorkChain method)
sha512 (aiida_vasp.data.potcar.PotcarMetadataMixin property)
sha512_potcar() (in module aiida_vasp.data.potcar)
SHAPE_ONLY (aiida_vasp.assistant.parameters.RelaxModeEnum attribute)
SHAPE_VOL (aiida_vasp.assistant.parameters.RelaxModeEnum attribute)
site_magnetization (aiida_vasp.parsers.content_parsers.outcar.OutcarParser property)
site_magnetization_to_magmom() (in module aiida_vasp.utils.workchains)
splitlines() (aiida_vasp.parsers.content_parsers.win.BaseKeyValueParser class method)
store() (aiida_vasp.calcs.base.VaspCalcBase method)
(aiida_vasp.data.archive.ArchiveData method)
(aiida_vasp.data.potcar.PotcarData method)
(aiida_vasp.data.potcar.PotcarFileData method)
store_conv() (aiida_vasp.workchains.converge.ConvergeWorkChain method)
store_conv_data() (in module aiida_vasp.workchains.converge)
store_conv_data_single() (in module aiida_vasp.workchains.converge)
store_conv_kgrid() (in module aiida_vasp.workchains.converge)
store_conv_pwcutoff() (in module aiida_vasp.workchains.converge)
store_relaxed() (aiida_vasp.workchains.relax.RelaxWorkChain method)
StreamParser (class in aiida_vasp.parsers.content_parsers.stream)
stress (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
string() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
structure (aiida_vasp.parsers.content_parsers.poscar.PoscarParser property)
(aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
successful (aiida_vasp.parsers.node_composer.NodeComposer property)
symbol (aiida_vasp.data.potcar.PotcarMetadataMixin property)
symmetries (aiida_vasp.parsers.content_parsers.outcar.OutcarParser property)
T
temp_dir() (in module aiida_vasp.data.potcar)
temp_potcar() (in module aiida_vasp.data.potcar)
TETRA (aiida_vasp.assistant.parameters.IntSmearingEnum attribute)
title (aiida_vasp.data.potcar.PotcarMetadataMixin property)
total_energies (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
trajectory (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
transform_to_bool() (aiida_vasp.parsers.content_parsers.poscar.PoscarParser method)
try_convert() (aiida_vasp.parsers.content_parsers.win.KeyValueParser class method)
try_grab_description() (in module aiida_vasp.commands.potcar)
U
update_docstring() (in module aiida_vasp.utils.inheritance)
update_magmom() (aiida_vasp.workchains.vasp.VaspWorkChain method)
update_nested_dict() (in module aiida_vasp.utils.extended_dicts)
update_quantities_to_parse() (aiida_vasp.parsers.settings.ParserSettings method)
upload_potcar_family() (aiida_vasp.data.potcar.PotcarData class method)
V
Vasp2w90Calculation (class in aiida_vasp.calcs.vasp2w90)
Vasp2w90Parser (class in aiida_vasp.parsers.vasp2w90)
VaspCalcBase (class in aiida_vasp.calcs.base)
VaspCalculation (class in aiida_vasp.calcs.vasp)
VaspImmigrant (class in aiida_vasp.calcs.immigrant)
VaspImmigrantWorkChain (class in aiida_vasp.workchains.immigrant)
VaspNEBCalculation (class in aiida_vasp.calcs.neb)
VaspNEBWorkChain (class in aiida_vasp.workchains.neb)
VaspParser (class in aiida_vasp.parsers.vasp)
VasprunParser (class in aiida_vasp.parsers.content_parsers.vasprun)
VaspWorkChain (class in aiida_vasp.workchains.vasp)
verbose_report() (aiida_vasp.workchains.vasp.VaspWorkChain method)
verify_inputs() (aiida_vasp.calcs.base.VaspCalcBase method)
(aiida_vasp.calcs.neb.VaspNEBCalculation method)
(aiida_vasp.calcs.vasp.VaspCalculation method)
verify_next_workchain() (aiida_vasp.workchains.bands.BandsWorkChain method)
(aiida_vasp.workchains.converge.ConvergeWorkChain method)
(aiida_vasp.workchains.master.MasterWorkChain method)
(aiida_vasp.workchains.relax.RelaxWorkChain method)
verify_unique() (aiida_vasp.data.potcar.PotcarMetadataMixin method)
version (aiida_vasp.parsers.content_parsers.vasprun.VasprunParser property)
VersioningMixin (class in aiida_vasp.data.potcar)
VOL_ONLY (aiida_vasp.assistant.parameters.RelaxModeEnum attribute)
VtstNebOutcarParser (class in aiida_vasp.parsers.content_parsers.outcar)
VtstNebParser (class in aiida_vasp.parsers.neb)
W
walk() (aiida_vasp.data.potcar.PotcarWalker method)
warnings (aiida_vasp.parsers.content_parsers.stream.StreamParser property)
WAVE (aiida_vasp.assistant.parameters.ChargeEnum attribute)
WavefunData (class in aiida_vasp.data.wavefun)
WinParser (class in aiida_vasp.parsers.content_parsers.win)
write() (aiida_vasp.parsers.content_parsers.base.BaseFileParser method)
(aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo method)
write_additional() (aiida_vasp.calcs.base.VaspCalcBase method)
(aiida_vasp.calcs.vasp.VaspCalculation method)
(aiida_vasp.calcs.vasp2w90.Vasp2w90Calculation method)
write_chgcar() (aiida_vasp.calcs.vasp.VaspCalculation method)
write_incar() (aiida_vasp.calcs.neb.VaspNEBCalculation method)
(aiida_vasp.calcs.vasp.VaspCalculation method)
write_kpoints() (aiida_vasp.calcs.vasp.VaspCalculation method)
write_neb_poscar() (aiida_vasp.calcs.neb.VaspNEBCalculation method)
write_poscar() (aiida_vasp.calcs.vasp.VaspCalculation method)
write_potcar() (aiida_vasp.calcs.vasp.VaspCalculation method)
write_wavecar() (aiida_vasp.calcs.vasp.VaspCalculation method)
write_win() (aiida_vasp.calcs.vasp2w90.Vasp2w90Calculation method)
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