AiiDA-FLEUR
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AiiDA-FLEUR
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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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I
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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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Q
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R
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S
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T
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U
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V
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W
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X
Symbols
--all-users
aiida-fleur-data-fleurinp-list command line option
--bokeh
aiida-fleur-plot command line option
--calc-parameters
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-inpgen command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
--ctime
aiida-fleur-data-fleurinp-list command line option
--daemon
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-inpgen command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
--dry-run
aiida-fleur-data-options-create command line option
aiida-fleur-data-parameter-import command line option
aiida-fleur-data-structure-import command line option
--eos-parameters
aiida-fleur-launch-create_magnetic command line option
--extras
aiida-fleur-data-fleurinp-list command line option
--filename
aiida-fleur-data-fleurinp-cat command line option
aiida-fleur-data-fleurinp-open command line option
--fleur
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
--fleurinp
aiida-fleur-data-parameter-import command line option
aiida-fleur-data-structure-import command line option
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-scf command line option
--format
aiida-fleur-workflow-inputdict command line option
aiida-fleur-workflow-res command line option
--groups
aiida-fleur-data-fleurinp-list command line option
--info
aiida-fleur-workflow-inputdict command line option
aiida-fleur-workflow-res command line option
--inpgen
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-inpgen command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
--keys
aiida-fleur-workflow-inputdict command line option
aiida-fleur-workflow-res command line option
--label
aiida-fleur-workflow-inputdict command line option
aiida-fleur-workflow-res command line option
--launch_base
aiida-fleur-launch-fleur command line option
--matplotlib
aiida-fleur-plot command line option
--max-num-machines
aiida-fleur-data-options-create command line option
aiida-fleur-launch-fleur command line option
--max-wallclock-seconds
aiida-fleur-data-options-create command line option
aiida-fleur-launch-fleur command line option
--no-ctime
aiida-fleur-data-fleurinp-list command line option
--no-extras
aiida-fleur-data-fleurinp-list command line option
--no-fleurinp
aiida-fleur-data-parameter-import command line option
aiida-fleur-data-structure-import command line option
--no-info
aiida-fleur-workflow-inputdict command line option
aiida-fleur-workflow-res command line option
--no-launch_base
aiida-fleur-launch-fleur command line option
--no-para
aiida-fleur-data-fleurinp-extract-inpgen command line option
--no-show
aiida-fleur-data-options-create command line option
aiida-fleur-data-parameter-import command line option
aiida-fleur-plot command line option
aiida-fleur-workflow-inputdict command line option
aiida-fleur-workflow-res command line option
--no-show_dict
aiida-fleur-plot command line option
--no-strucinfo
aiida-fleur-data-fleurinp-list command line option
--no-uuid
aiida-fleur-data-fleurinp-list command line option
--num-mpiprocs-per-machine
aiida-fleur-data-options-create command line option
aiida-fleur-launch-fleur command line option
--option-node
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-inpgen command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
--output-filename
aiida-fleur-data-fleurinp-extract-inpgen command line option
aiida-fleur-data-fleurinp-open command line option
--para
aiida-fleur-data-fleurinp-extract-inpgen command line option
--parent-folder
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-scf command line option
--past-days
aiida-fleur-data-fleurinp-list command line option
--profile
aiida-fleur command line option
--queue
aiida-fleur-data-options-create command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-inpgen command line option
--raw
aiida-fleur-data-fleurinp-list command line option
--relax-parameters
aiida-fleur-launch-create_magnetic command line option
--save
aiida-fleur-data-fleurinp-open command line option
aiida-fleur-plot command line option
--scf-parameters
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-ssdisp command line option
--settings
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-inpgen command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
,
[1]
--show
aiida-fleur-data-options-create command line option
aiida-fleur-data-parameter-import command line option
aiida-fleur-plot command line option
aiida-fleur-workflow-inputdict command line option
aiida-fleur-workflow-res command line option
--show_dict
aiida-fleur-plot command line option
--strucinfo
aiida-fleur-data-fleurinp-list command line option
--structure
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-inpgen command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
--uuid
aiida-fleur-data-fleurinp-list command line option
--version
aiida-fleur command line option
--wf-parameters
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
--with-mpi
aiida-fleur-launch-fleur command line option
-A
aiida-fleur-data-fleurinp-list command line option
-calc_p
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-inpgen command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
-d
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-inpgen command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
-eos
aiida-fleur-launch-create_magnetic command line option
-f
aiida-fleur-data-fleurinp-cat command line option
aiida-fleur-data-fleurinp-open command line option
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
aiida-fleur-plot command line option
aiida-fleur-workflow-inputdict command line option
aiida-fleur-workflow-res command line option
-G
aiida-fleur-data-fleurinp-list command line option
-I
aiida-fleur-launch-fleur command line option
-i
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-inpgen command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
-inp
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-scf command line option
-k
aiida-fleur-workflow-inputdict command line option
aiida-fleur-workflow-res command line option
-l
aiida-fleur-workflow-inputdict command line option
aiida-fleur-workflow-res command line option
-M
aiida-fleur-data-options-create command line option
aiida-fleur-launch-fleur command line option
-N
aiida-fleur-data-options-create command line option
aiida-fleur-launch-fleur command line option
-n
aiida-fleur-data-options-create command line option
aiida-fleur-data-parameter-import command line option
aiida-fleur-data-structure-import command line option
-o
aiida-fleur-data-fleurinp-extract-inpgen command line option
aiida-fleur-data-fleurinp-open command line option
-opt
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-inpgen command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
-P
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-scf command line option
-p
aiida-fleur command line option
aiida-fleur-data-fleurinp-list command line option
-q
aiida-fleur-data-options-create command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-inpgen command line option
-r
aiida-fleur-data-fleurinp-list command line option
-relax
aiida-fleur-launch-create_magnetic command line option
-s
aiida-fleur-data-fleurinp-open command line option
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-inpgen command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
-scf
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-ssdisp command line option
-set
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-fleur command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-inpgen command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
,
[1]
-v
aiida-fleur command line option
-W
aiida-fleur-data-options-create command line option
aiida-fleur-launch-fleur command line option
-wf
aiida-fleur-launch-banddos command line option
aiida-fleur-launch-corehole command line option
aiida-fleur-launch-create_magnetic command line option
aiida-fleur-launch-dmi command line option
aiida-fleur-launch-eos command line option
aiida-fleur-launch-init_cls command line option
aiida-fleur-launch-mae command line option
aiida-fleur-launch-relax command line option
aiida-fleur-launch-scf command line option
aiida-fleur-launch-ssdisp command line option
_
__init__() (aiida_fleur.data.fleurinp.FleurinpData method)
A
add_number_to_attrib() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
add_number_to_first_attrib() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
add_task_list() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
adjust_calc_para_to_structure() (in module aiida_fleur.tools.StructureData_util)
adjust_film_relaxation() (in module aiida_fleur.tools.StructureData_util)
adjust_sym_film_relaxation() (in module aiida_fleur.tools.StructureData_util)
aiida-fleur command line option
--profile
--version
-p
-v
aiida-fleur-data-fleurinp-cat command line option
--filename
-f
NODE
aiida-fleur-data-fleurinp-extract-inpgen command line option
--no-para
--output-filename
--para
-o
NODE
aiida-fleur-data-fleurinp-list command line option
--all-users
--ctime
--extras
--groups
--no-ctime
--no-extras
--no-strucinfo
--no-uuid
--past-days
--raw
--strucinfo
--uuid
-A
-G
-p
-r
aiida-fleur-data-fleurinp-open command line option
--filename
--output-filename
--save
-f
-o
-s
NODE
aiida-fleur-data-options-create command line option
--dry-run
--max-num-machines
--max-wallclock-seconds
--no-show
--num-mpiprocs-per-machine
--queue
--show
-M
-N
-n
-q
-W
aiida-fleur-data-parameter-import command line option
--dry-run
--fleurinp
--no-fleurinp
--no-show
--show
-n
FILENAME
aiida-fleur-data-structure-import command line option
--dry-run
--fleurinp
--no-fleurinp
-n
FILENAME
aiida-fleur-launch-banddos command line option
--daemon
--fleur
--fleurinp
--option-node
--parent-folder
--settings
--wf-parameters
-d
-f
-inp
-opt
-P
-set
-wf
aiida-fleur-launch-corehole command line option
--calc-parameters
--daemon
--fleur
--fleurinp
--inpgen
--option-node
--settings
--structure
--wf-parameters
-calc_p
-d
-f
-i
-inp
-opt
-s
-set
-wf
aiida-fleur-launch-create_magnetic command line option
--calc-parameters
--daemon
--eos-parameters
--fleur
--inpgen
--option-node
--relax-parameters
--scf-parameters
--wf-parameters
-calc_p
-d
-eos
-f
-i
-opt
-relax
-scf
-wf
aiida-fleur-launch-dmi command line option
--calc-parameters
--daemon
--fleur
--inpgen
--option-node
--scf-parameters
--structure
--wf-parameters
-calc_p
-d
-f
-i
-opt
-s
-scf
-wf
aiida-fleur-launch-eos command line option
--calc-parameters
--daemon
--fleur
--inpgen
--option-node
--scf-parameters
--settings
--structure
--wf-parameters
-calc_p
-d
-f
-i
-opt
-s
-scf
-set
-wf
aiida-fleur-launch-fleur command line option
--daemon
--fleur
--fleurinp
--launch_base
--max-num-machines
--max-wallclock-seconds
--no-launch_base
--num-mpiprocs-per-machine
--option-node
--parent-folder
--queue
--settings
--with-mpi
-d
-f
-I
-inp
-M
-N
-opt
-P
-q
-set
-W
aiida-fleur-launch-init_cls command line option
--calc-parameters
--daemon
--fleur
--fleurinp
--inpgen
--option-node
--settings
--structure
--wf-parameters
-calc_p
-d
-f
-i
-inp
-opt
-s
-set
-wf
aiida-fleur-launch-inpgen command line option
--calc-parameters
--daemon
--inpgen
--option-node
--queue
--settings
--structure
-calc_p
-d
-i
-opt
-q
-s
-set
aiida-fleur-launch-mae command line option
--calc-parameters
--daemon
--fleur
--fleurinp
--inpgen
--option-node
--parent-folder
--scf-parameters
--settings
--structure
--wf-parameters
-calc_p
-d
-f
-i
-inp
-opt
-P
-s
-scf
-set
-wf
aiida-fleur-launch-relax command line option
--calc-parameters
--daemon
--fleur
--inpgen
--option-node
--scf-parameters
--settings
--structure
--wf-parameters
-calc_p
-d
-f
-i
-opt
-s
-scf
-set
-wf
aiida-fleur-launch-scf command line option
--calc-parameters
--daemon
--fleur
--fleurinp
--inpgen
--option-node
--parent-folder
--settings
,
[1]
--structure
--wf-parameters
-calc_p
-d
-f
-i
-inp
-opt
-P
-s
-set
,
[1]
-wf
aiida-fleur-launch-ssdisp command line option
--calc-parameters
--daemon
--fleur
--inpgen
--option-node
--scf-parameters
--structure
--wf-parameters
-calc_p
-d
-f
-i
-opt
-s
-scf
-wf
aiida-fleur-plot command line option
--bokeh
--matplotlib
--no-show
--no-show_dict
--save
--show
--show_dict
-f
NODES
aiida-fleur-workflow-inputdict command line option
--format
--info
--keys
--label
--no-info
--no-show
--show
-f
-k
-l
PROCESS
aiida-fleur-workflow-res command line option
--format
--info
--keys
--label
--no-info
--no-show
--show
-f
-k
-l
PROCESS
aiida_fleur.calculation.fleur
module
aiida_fleur.calculation.fleurinputgen
module
aiida_fleur.data.fleurinp
module
aiida_fleur.data.fleurinpmodifier
module
aiida_fleur.parsers.fleur
module
aiida_fleur.parsers.fleur_inputgen
module
aiida_fleur.tools.common_aiida
module
aiida_fleur.tools.common_fleur_wf
module
aiida_fleur.tools.common_fleur_wf_util
module
aiida_fleur.tools.create_corehole
module
aiida_fleur.tools.dict_util
module
aiida_fleur.tools.element_econfig_list
module
aiida_fleur.tools.extract_corelevels
module
aiida_fleur.tools.io_routines
module
aiida_fleur.tools.merge_parameter
module
aiida_fleur.tools.read_cif_folder
module
aiida_fleur.tools.StructureData_util
module
aiida_fleur.tools.xml_aiida_modifiers
module
aiida_fleur.workflows.banddos
module
aiida_fleur.workflows.base_fleur
module
aiida_fleur.workflows.cfcoeff
module
aiida_fleur.workflows.corehole
module
aiida_fleur.workflows.dmi
module
aiida_fleur.workflows.dos
module
aiida_fleur.workflows.eos
module
aiida_fleur.workflows.initial_cls
module
aiida_fleur.workflows.mae
module
aiida_fleur.workflows.mae_conv
module
aiida_fleur.workflows.orbcontrol
module
aiida_fleur.workflows.relax
module
aiida_fleur.workflows.scf
module
aiida_fleur.workflows.ssdisp
module
aiida_fleur.workflows.ssdisp_conv
module
align_nmmpmat_to_sqa() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
analyse_relax() (aiida_fleur.workflows.relax.FleurRelaxWorkChain static method)
apply_fleurinp_modifications() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier class method)
apply_modifications() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier class method)
B
balance_equation() (in module aiida_fleur.tools.common_fleur_wf_util)
banddos_after_scf() (aiida_fleur.workflows.banddos.FleurBandDosWorkChain method)
banddos_wo_scf() (aiida_fleur.workflows.banddos.FleurBandDosWorkChain method)
birch_murnaghan() (in module aiida_fleur.workflows.eos)
birch_murnaghan_fit() (in module aiida_fleur.workflows.eos)
break_symmetry() (in module aiida_fleur.tools.StructureData_util)
break_symmetry_wf() (in module aiida_fleur.tools.StructureData_util)
C
calc_stoi() (in module aiida_fleur.tools.common_fleur_wf_util)
calc_time_cost_function() (in module aiida_fleur.tools.common_fleur_wf)
calc_time_cost_function_total() (in module aiida_fleur.tools.common_fleur_wf)
calculate_cf_coefficients() (in module aiida_fleur.workflows.cfcoeff)
center_film() (in module aiida_fleur.tools.StructureData_util)
center_film_wf() (in module aiida_fleur.tools.StructureData_util)
change_fleurinp() (aiida_fleur.workflows.banddos.FleurBandDosWorkChain method)
(aiida_fleur.workflows.dmi.FleurDMIWorkChain method)
(aiida_fleur.workflows.mae.FleurMaeWorkChain method)
(aiida_fleur.workflows.scf.FleurScfWorkChain method)
(aiida_fleur.workflows.ssdisp.FleurSSDispWorkChain method)
changes() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
check_cf_calculation() (aiida_fleur.workflows.cfcoeff.FleurCFCoeffWorkChain method)
check_eos_energies() (in module aiida_fleur.tools.common_fleur_wf_util)
check_failure() (aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
check_input() (aiida_fleur.workflows.corehole.FleurCoreholeWorkChain method)
(aiida_fleur.workflows.initial_cls.FleurInitialCLSWorkChain method)
check_kpts() (aiida_fleur.workflows.base_fleur.FleurBaseWorkChain method)
check_scf() (aiida_fleur.workflows.corehole.FleurCoreholeWorkChain method)
check_structure_para_consistent() (in module aiida_fleur.tools.StructureData_util)
clean_nones() (in module aiida_fleur.tools.dict_util)
clear_dict_empty_lists() (in module aiida_fleur.tools.dict_util)
clone_species() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
clshifts_to_be() (in module aiida_fleur.tools.extract_corelevels)
(in module aiida_fleur.workflows.initial_cls)
collect_results() (aiida_fleur.workflows.corehole.FleurCoreholeWorkChain method)
(aiida_fleur.workflows.initial_cls.FleurInitialCLSWorkChain method)
condition() (aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
(aiida_fleur.workflows.scf.FleurScfWorkChain method)
control_end_wc() (aiida_fleur.workflows.banddos.FleurBandDosWorkChain method)
(aiida_fleur.workflows.cfcoeff.FleurCFCoeffWorkChain method)
(aiida_fleur.workflows.corehole.FleurCoreholeWorkChain method)
(aiida_fleur.workflows.dmi.FleurDMIWorkChain method)
(aiida_fleur.workflows.eos.FleurEosWorkChain method)
(aiida_fleur.workflows.initial_cls.FleurInitialCLSWorkChain method)
(aiida_fleur.workflows.mae.FleurMaeWorkChain method)
(aiida_fleur.workflows.mae_conv.FleurMaeConvWorkChain method)
(aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
(aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
(aiida_fleur.workflows.scf.FleurScfWorkChain method)
(aiida_fleur.workflows.ssdisp.FleurSSDispWorkChain method)
(aiida_fleur.workflows.ssdisp_conv.FleurSSDispConvWorkChain method)
converge_scf() (aiida_fleur.workflows.banddos.FleurBandDosWorkChain method)
(aiida_fleur.workflows.dmi.FleurDMIWorkChain method)
(aiida_fleur.workflows.eos.FleurEosWorkChain method)
(aiida_fleur.workflows.mae.FleurMaeWorkChain method)
(aiida_fleur.workflows.mae_conv.FleurMaeConvWorkChain method)
(aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
(aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
(aiida_fleur.workflows.ssdisp.FleurSSDispWorkChain method)
(aiida_fleur.workflows.ssdisp_conv.FleurSSDispConvWorkChain method)
converge_scf_no_ldau() (aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
convert_eq_to_dict() (in module aiida_fleur.tools.common_fleur_wf_util)
convert_fleur_config_to_econfig() (in module aiida_fleur.tools.element_econfig_list)
convert_formula_to_formula_unit() (in module aiida_fleur.tools.common_fleur_wf_util)
convert_frac_formula() (in module aiida_fleur.tools.common_fleur_wf_util)
convert_inpxml() (aiida_fleur.data.fleurinp.FleurinpData method)
(in module aiida_fleur.data.fleurinp)
convert_inpxml_ncf() (aiida_fleur.data.fleurinp.FleurinpData method)
convert_to_float() (in module aiida_fleur.tools.extract_corelevels)
cost_ratio() (in module aiida_fleur.tools.common_fleur_wf)
create_aiida_bands_data() (in module aiida_fleur.workflows.banddos)
create_aiida_dos_data() (in module aiida_fleur.workflows.banddos)
create_all_slabs() (in module aiida_fleur.tools.StructureData_util)
create_band_result_node() (in module aiida_fleur.workflows.banddos)
create_cfcoeff_results_node() (in module aiida_fleur.workflows.cfcoeff)
create_configurations() (aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
create_corehole_para() (in module aiida_fleur.tools.create_corehole)
create_corehole_result_node() (in module aiida_fleur.workflows.corehole)
create_coreholes() (aiida_fleur.workflows.corehole.FleurCoreholeWorkChain method)
create_eos_result_node() (in module aiida_fleur.workflows.eos)
create_group() (in module aiida_fleur.tools.common_aiida)
create_initcls_result_node() (in module aiida_fleur.workflows.initial_cls)
create_manual_slab_ase() (in module aiida_fleur.tools.StructureData_util)
create_new_fleurinp() (aiida_fleur.workflows.dos.fleur_dos_wc method)
create_orbcontrol_result_node() (in module aiida_fleur.workflows.orbcontrol)
create_relax_result_node() (in module aiida_fleur.workflows.relax)
create_scf_result_node() (in module aiida_fleur.workflows.scf)
create_slap() (in module aiida_fleur.tools.StructureData_util)
create_supercell() (aiida_fleur.workflows.corehole.FleurCoreholeWorkChain method)
create_tag() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
D
define() (aiida_fleur.calculation.fleur.FleurCalculation class method)
(aiida_fleur.calculation.fleurinputgen.FleurinputgenCalculation class method)
(aiida_fleur.workflows.banddos.FleurBandDosWorkChain class method)
(aiida_fleur.workflows.base_fleur.FleurBaseWorkChain class method)
(aiida_fleur.workflows.cfcoeff.FleurCFCoeffWorkChain class method)
(aiida_fleur.workflows.corehole.FleurCoreholeWorkChain class method)
(aiida_fleur.workflows.dmi.FleurDMIWorkChain class method)
(aiida_fleur.workflows.dos.fleur_dos_wc class method)
(aiida_fleur.workflows.eos.FleurEosWorkChain class method)
(aiida_fleur.workflows.initial_cls.FleurInitialCLSWorkChain class method)
(aiida_fleur.workflows.mae.FleurMaeWorkChain class method)
(aiida_fleur.workflows.mae_conv.FleurMaeConvWorkChain class method)
(aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain class method)
(aiida_fleur.workflows.relax.FleurRelaxWorkChain class method)
(aiida_fleur.workflows.scf.FleurScfWorkChain class method)
(aiida_fleur.workflows.ssdisp.FleurSSDispWorkChain class method)
(aiida_fleur.workflows.ssdisp_conv.FleurSSDispConvWorkChain class method)
define_AFM_structures() (in module aiida_fleur.tools.StructureData_util)
del_file() (aiida_fleur.data.fleurinp.FleurinpData method)
(aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
delete_att() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
delete_tag() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
determine_convex_hull() (in module aiida_fleur.tools.common_fleur_wf_util)
determine_favorable_reaction() (in module aiida_fleur.tools.common_fleur_wf)
determine_formation_energy() (in module aiida_fleur.tools.common_fleur_wf_util)
determine_reactions() (in module aiida_fleur.tools.common_fleur_wf_util)
dict_merger() (in module aiida_fleur.tools.dict_util)
E
econfigstr_hole() (in module aiida_fleur.tools.element_econfig_list)
eos_structures() (in module aiida_fleur.workflows.eos)
eos_structures_nocf() (in module aiida_fleur.workflows.eos)
export_extras() (in module aiida_fleur.tools.common_aiida)
extract_corelevels() (in module aiida_fleur.tools.extract_corelevels)
extract_elementpara() (in module aiida_fleur.tools.dict_util)
extract_nmmp_file() (in module aiida_fleur.workflows.orbcontrol)
extract_results() (in module aiida_fleur.workflows.initial_cls)
extract_results_corehole() (in module aiida_fleur.workflows.corehole)
F
FILENAME
aiida-fleur-data-parameter-import command line option
aiida-fleur-data-structure-import command line option
files (aiida_fleur.data.fleurinp.FleurinpData property)
find_equi_atoms() (in module aiida_fleur.tools.StructureData_util)
find_last_submitted_calcjob() (in module aiida_fleur.tools.common_fleur_wf)
find_last_submitted_workchain() (in module aiida_fleur.tools.common_fleur_wf)
find_nested_process() (in module aiida_fleur.tools.common_fleur_wf)
find_parameters() (aiida_fleur.workflows.initial_cls.FleurInitialCLSWorkChain method)
find_primitive_cell() (in module aiida_fleur.tools.StructureData_util)
find_primitive_cell_wf() (in module aiida_fleur.tools.StructureData_util)
find_primitive_cells() (in module aiida_fleur.tools.StructureData_util)
fleur_calc_get_structure() (in module aiida_fleur.workflows.initial_cls)
fleur_dos_wc (class in aiida_fleur.workflows.dos)
Fleur_inputgenParser (class in aiida_fleur.parsers.fleur_inputgen)
FleurBandDosWorkChain (class in aiida_fleur.workflows.banddos)
FleurBaseWorkChain (class in aiida_fleur.workflows.base_fleur)
FleurCalculation (class in aiida_fleur.calculation.fleur)
FleurCFCoeffWorkChain (class in aiida_fleur.workflows.cfcoeff)
FleurCoreholeWorkChain (class in aiida_fleur.workflows.corehole)
FleurDMIWorkChain (class in aiida_fleur.workflows.dmi)
FleurEosWorkChain (class in aiida_fleur.workflows.eos)
FleurInitialCLSWorkChain (class in aiida_fleur.workflows.initial_cls)
FleurinpData (class in aiida_fleur.data.fleurinp)
fleurinpgen_needed() (aiida_fleur.workflows.scf.FleurScfWorkChain method)
FleurinpModifier (class in aiida_fleur.data.fleurinpmodifier)
FleurinputgenCalculation (class in aiida_fleur.calculation.fleurinputgen)
FleurMaeConvWorkChain (class in aiida_fleur.workflows.mae_conv)
FleurMaeWorkChain (class in aiida_fleur.workflows.mae)
FleurOrbControlWorkChain (class in aiida_fleur.workflows.orbcontrol)
FleurParser (class in aiida_fleur.parsers.fleur)
FleurRelaxWorkChain (class in aiida_fleur.workflows.relax)
FleurScfWorkChain (class in aiida_fleur.workflows.scf)
FleurSSDispConvWorkChain (class in aiida_fleur.workflows.ssdisp_conv)
FleurSSDispWorkChain (class in aiida_fleur.workflows.ssdisp)
force_after_scf() (aiida_fleur.workflows.dmi.FleurDMIWorkChain method)
(aiida_fleur.workflows.mae.FleurMaeWorkChain method)
(aiida_fleur.workflows.ssdisp.FleurSSDispWorkChain method)
force_wo_scf() (aiida_fleur.workflows.dmi.FleurDMIWorkChain method)
(aiida_fleur.workflows.mae.FleurMaeWorkChain method)
(aiida_fleur.workflows.ssdisp.FleurSSDispWorkChain method)
freeze() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
fromList() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier class method)
G
generate_density_matrix_configurations() (in module aiida_fleur.workflows.orbcontrol)
generate_new_fleurinp() (aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
get_all_miller_indices() (in module aiida_fleur.tools.StructureData_util)
get_atomprocent() (in module aiida_fleur.tools.common_fleur_wf_util)
get_atomtype_site_symmetry() (in module aiida_fleur.tools.StructureData_util)
get_avail_actions() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
get_builder_continue_fixed() (aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain class method)
get_builder_continue_relaxed() (aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain class method)
get_content() (aiida_fleur.data.fleurinp.FleurinpData method)
get_coreconfig() (in module aiida_fleur.tools.element_econfig_list)
get_econfig() (in module aiida_fleur.tools.element_econfig_list)
get_enhalpy_of_equation() (in module aiida_fleur.tools.common_fleur_wf_util)
get_fleur_modes() (aiida_fleur.data.fleurinp.FleurinpData method)
get_fleurinp_from_folder_data() (in module aiida_fleur.data.fleurinp)
get_fleurinp_from_folder_data_cf() (in module aiida_fleur.data.fleurinp)
get_fleurinp_from_remote_data() (in module aiida_fleur.data.fleurinp)
get_fleurinp_from_remote_data_cf() (in module aiida_fleur.data.fleurinp)
get_inputs_final_scf() (aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
get_inputs_first_scf() (aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
get_inputs_fixed_configurations() (aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
get_inputs_fleur() (in module aiida_fleur.tools.common_fleur_wf)
get_inputs_inpgen() (in module aiida_fleur.tools.common_fleur_wf)
get_inputs_scf() (aiida_fleur.workflows.banddos.FleurBandDosWorkChain method)
(aiida_fleur.workflows.dmi.FleurDMIWorkChain method)
(aiida_fleur.workflows.eos.FleurEosWorkChain method)
(aiida_fleur.workflows.mae.FleurMaeWorkChain method)
(aiida_fleur.workflows.mae_conv.FleurMaeConvWorkChain method)
(aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
(aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
(aiida_fleur.workflows.ssdisp.FleurSSDispWorkChain method)
(aiida_fleur.workflows.ssdisp_conv.FleurSSDispConvWorkChain method)
get_inputs_scf_first() (aiida_fleur.workflows.eos.FleurEosWorkChain method)
get_inputs_scf_no_ldau() (aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
get_kpoints_mesh_from_kdensity() (in module aiida_fleur.tools.common_fleur_wf)
get_kpointsdata() (aiida_fleur.data.fleurinp.FleurinpData method)
(in module aiida_fleur.data.fleurinp)
get_kpointsdata_ncf() (aiida_fleur.data.fleurinp.FleurinpData method)
get_layers() (in module aiida_fleur.tools.StructureData_util)
get_linkname_outparams() (aiida_fleur.parsers.fleur.FleurParser method)
get_linkname_outparams_complex() (aiida_fleur.parsers.fleur.FleurParser method)
get_mpi_proc() (in module aiida_fleur.tools.common_fleur_wf)
get_natoms_element() (in module aiida_fleur.tools.common_fleur_wf_util)
get_nkpts() (aiida_fleur.data.fleurinp.FleurinpData method)
get_nodes_from_group() (in module aiida_fleur.tools.common_aiida)
get_para_from_group() (in module aiida_fleur.workflows.initial_cls)
get_parameterdata() (aiida_fleur.data.fleurinp.FleurinpData method)
(in module aiida_fleur.data.fleurinp)
get_parameterdata_ncf() (aiida_fleur.data.fleurinp.FleurinpData method)
get_ref_from_group() (in module aiida_fleur.workflows.initial_cls)
get_references() (aiida_fleur.workflows.initial_cls.FleurInitialCLSWorkChain method)
get_res() (aiida_fleur.workflows.scf.FleurScfWorkChain method)
get_results() (aiida_fleur.workflows.dmi.FleurDMIWorkChain method)
(aiida_fleur.workflows.mae.FleurMaeWorkChain method)
(aiida_fleur.workflows.mae_conv.FleurMaeConvWorkChain method)
(aiida_fleur.workflows.ssdisp.FleurSSDispWorkChain method)
(aiida_fleur.workflows.ssdisp_conv.FleurSSDispConvWorkChain method)
get_results_final_scf() (aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
get_results_relax() (aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
get_spacegroup() (in module aiida_fleur.tools.StructureData_util)
get_spin_econfig() (in module aiida_fleur.tools.element_econfig_list)
get_state_occ() (in module aiida_fleur.tools.element_econfig_list)
get_structuredata() (aiida_fleur.data.fleurinp.FleurinpData method)
(in module aiida_fleur.data.fleurinp)
get_structuredata_ncf() (aiida_fleur.data.fleurinp.FleurinpData method)
H
handle_scf_failure() (aiida_fleur.workflows.initial_cls.FleurInitialCLSWorkChain method)
has_z_reflection() (in module aiida_fleur.tools.StructureData_util)
highest_unocc_valence() (in module aiida_fleur.tools.element_econfig_list)
I
import_extras() (in module aiida_fleur.tools.common_aiida)
inp_dict (aiida_fleur.data.fleurinp.FleurinpData property)
inp_version (aiida_fleur.data.fleurinp.FleurinpData property)
inpgen_dict_set_mesh() (in module aiida_fleur.tools.common_fleur_wf_util)
inpgen_needed() (aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
inpxml_changes() (in module aiida_fleur.data.fleurinpmodifier)
inspect_first() (aiida_fleur.workflows.eos.FleurEosWorkChain method)
inspect_fleur() (aiida_fleur.workflows.scf.FleurScfWorkChain method)
is_primitive() (in module aiida_fleur.tools.StructureData_util)
is_structure() (in module aiida_fleur.tools.StructureData_util)
L
load_inpxml() (aiida_fleur.data.fleurinp.FleurinpData method)
M
magnetic_slab_from_relaxed() (in module aiida_fleur.tools.StructureData_util)
mark_atoms() (in module aiida_fleur.tools.StructureData_util)
mark_fixed_atoms() (in module aiida_fleur.tools.StructureData_util)
merge_parameter() (in module aiida_fleur.tools.merge_parameter)
merge_parameter_cf() (in module aiida_fleur.tools.merge_parameter)
merge_parameters() (in module aiida_fleur.tools.merge_parameter)
modify_fleurinpdata() (in module aiida_fleur.data.fleurinpmodifier)
module
aiida_fleur.calculation.fleur
aiida_fleur.calculation.fleurinputgen
aiida_fleur.data.fleurinp
aiida_fleur.data.fleurinpmodifier
aiida_fleur.parsers.fleur
aiida_fleur.parsers.fleur_inputgen
aiida_fleur.tools.common_aiida
aiida_fleur.tools.common_fleur_wf
aiida_fleur.tools.common_fleur_wf_util
aiida_fleur.tools.create_corehole
aiida_fleur.tools.dict_util
aiida_fleur.tools.element_econfig_list
aiida_fleur.tools.extract_corelevels
aiida_fleur.tools.io_routines
aiida_fleur.tools.merge_parameter
aiida_fleur.tools.read_cif_folder
aiida_fleur.tools.StructureData_util
aiida_fleur.tools.xml_aiida_modifiers
aiida_fleur.workflows.banddos
aiida_fleur.workflows.base_fleur
aiida_fleur.workflows.cfcoeff
aiida_fleur.workflows.corehole
aiida_fleur.workflows.dmi
aiida_fleur.workflows.dos
aiida_fleur.workflows.eos
aiida_fleur.workflows.initial_cls
aiida_fleur.workflows.mae
aiida_fleur.workflows.mae_conv
aiida_fleur.workflows.orbcontrol
aiida_fleur.workflows.relax
aiida_fleur.workflows.scf
aiida_fleur.workflows.ssdisp
aiida_fleur.workflows.ssdisp_conv
move_atoms_incell() (in module aiida_fleur.tools.StructureData_util)
move_atoms_incell_wf() (in module aiida_fleur.tools.StructureData_util)
N
NODE
aiida-fleur-data-fleurinp-cat command line option
aiida-fleur-data-fleurinp-extract-inpgen command line option
aiida-fleur-data-fleurinp-open command line option
NODES
aiida-fleur-plot command line option
O
open() (aiida_fleur.data.fleurinp.FleurinpData method)
optimize_calc_options() (in module aiida_fleur.tools.common_fleur_wf)
P
parse() (aiida_fleur.parsers.fleur.FleurParser method)
(aiida_fleur.parsers.fleur_inputgen.Fleur_inputgenParser method)
parse_relax_file() (in module aiida_fleur.parsers.fleur)
parse_state_card() (in module aiida_fleur.tools.extract_corelevels)
parser_info (aiida_fleur.data.fleurinp.FleurinpData property)
performance_extract_calcs() (in module aiida_fleur.tools.common_fleur_wf)
powerset() (in module aiida_fleur.tools.common_fleur_wf_util)
prepare_for_submission() (aiida_fleur.calculation.fleur.FleurCalculation method)
(aiida_fleur.calculation.fleurinputgen.FleurinputgenCalculation method)
prepare_struc_corehole_wf() (in module aiida_fleur.workflows.corehole)
PROCESS
aiida-fleur-workflow-inputdict command line option
aiida-fleur-workflow-res command line option
Q
querry_for_ref_structure() (in module aiida_fleur.workflows.initial_cls)
R
read_cif_folder() (in module aiida_fleur.tools.read_cif_folder)
reconstruct_cfcalculation() (in module aiida_fleur.workflows.cfcoeff)
reconstruct_cfcoeffcients() (in module aiida_fleur.workflows.cfcoeff)
recursive_merge() (in module aiida_fleur.tools.dict_util)
rek_econ() (in module aiida_fleur.tools.element_econfig_list)
relax() (aiida_fleur.workflows.corehole.FleurCoreholeWorkChain method)
(aiida_fleur.workflows.initial_cls.FleurInitialCLSWorkChain method)
relaxation_needed() (aiida_fleur.workflows.corehole.FleurCoreholeWorkChain method)
(aiida_fleur.workflows.initial_cls.FleurInitialCLSWorkChain method)
replace_element() (in module aiida_fleur.tools.StructureData_util)
replace_elementf() (in module aiida_fleur.tools.StructureData_util)
replace_tag() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
request_average_bond_length() (in module aiida_fleur.tools.StructureData_util)
request_average_bond_length_store() (in module aiida_fleur.tools.StructureData_util)
rescale() (in module aiida_fleur.tools.StructureData_util)
rescale_nowf() (in module aiida_fleur.tools.StructureData_util)
reset_straight_mixing() (aiida_fleur.workflows.scf.FleurScfWorkChain method)
return_results() (aiida_fleur.workflows.banddos.FleurBandDosWorkChain method)
(aiida_fleur.workflows.cfcoeff.FleurCFCoeffWorkChain method)
(aiida_fleur.workflows.corehole.FleurCoreholeWorkChain method)
(aiida_fleur.workflows.dmi.FleurDMIWorkChain method)
(aiida_fleur.workflows.dos.fleur_dos_wc method)
(aiida_fleur.workflows.eos.FleurEosWorkChain method)
(aiida_fleur.workflows.initial_cls.FleurInitialCLSWorkChain method)
(aiida_fleur.workflows.mae.FleurMaeWorkChain method)
(aiida_fleur.workflows.mae_conv.FleurMaeConvWorkChain method)
(aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
(aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
(aiida_fleur.workflows.scf.FleurScfWorkChain method)
(aiida_fleur.workflows.ssdisp.FleurSSDispWorkChain method)
(aiida_fleur.workflows.ssdisp_conv.FleurSSDispConvWorkChain method)
rotate_nmmpmat() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
run_final_scf() (aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
run_first() (aiida_fleur.workflows.eos.FleurEosWorkChain method)
run_fixed_calculations() (aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
run_fleur() (aiida_fleur.workflows.dos.fleur_dos_wc method)
(aiida_fleur.workflows.scf.FleurScfWorkChain method)
run_fleur_fixed() (aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
run_fleur_scfs() (aiida_fleur.workflows.initial_cls.FleurInitialCLSWorkChain method)
run_fleurinpgen() (aiida_fleur.workflows.scf.FleurScfWorkChain method)
run_inpgen() (aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
run_ref_scf() (aiida_fleur.workflows.corehole.FleurCoreholeWorkChain method)
run_scfs() (aiida_fleur.workflows.corehole.FleurCoreholeWorkChain method)
run_scfs_ref() (aiida_fleur.workflows.initial_cls.FleurInitialCLSWorkChain method)
S
save_mae_output_node() (in module aiida_fleur.workflows.mae)
save_output_node() (in module aiida_fleur.workflows.dmi)
(in module aiida_fleur.workflows.mae_conv)
(in module aiida_fleur.workflows.ssdisp)
(in module aiida_fleur.workflows.ssdisp_conv)
scf_needed() (aiida_fleur.workflows.banddos.FleurBandDosWorkChain method)
(aiida_fleur.workflows.dmi.FleurDMIWorkChain method)
(aiida_fleur.workflows.mae.FleurMaeWorkChain method)
(aiida_fleur.workflows.ssdisp.FleurSSDispWorkChain method)
scf_no_ldau_needed() (aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
set_atomgroup() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_atomgroup_label() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_attrib_value() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_complex_tag() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_file() (aiida_fleur.data.fleurinp.FleurinpData method)
(aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_files() (aiida_fleur.data.fleurinp.FleurinpData method)
set_first_attrib_value() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_first_text() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_inpchanges() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_kpath() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_kpointlist() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_kpointmesh() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_kpointpath() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_kpointsdata() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_kpointsdata_f() (in module aiida_fleur.tools.xml_aiida_modifiers)
set_nkpts() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_nmmpmat() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_simple_tag() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_species() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_species_label() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_text() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
set_xcfunctional() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
shift_value() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
shift_value_species_label() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
should_relax() (aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
should_run_final_scf() (aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
show() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
simplify_kind_name() (in module aiida_fleur.tools.StructureData_util)
sort_atoms_z_value() (in module aiida_fleur.tools.StructureData_util)
start() (aiida_fleur.workflows.banddos.FleurBandDosWorkChain method)
(aiida_fleur.workflows.cfcoeff.FleurCFCoeffWorkChain method)
(aiida_fleur.workflows.dmi.FleurDMIWorkChain method)
(aiida_fleur.workflows.dos.fleur_dos_wc method)
(aiida_fleur.workflows.eos.FleurEosWorkChain method)
(aiida_fleur.workflows.mae.FleurMaeWorkChain method)
(aiida_fleur.workflows.mae_conv.FleurMaeConvWorkChain method)
(aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
(aiida_fleur.workflows.relax.FleurRelaxWorkChain method)
(aiida_fleur.workflows.scf.FleurScfWorkChain method)
(aiida_fleur.workflows.ssdisp.FleurSSDispWorkChain method)
(aiida_fleur.workflows.ssdisp_conv.FleurSSDispConvWorkChain method)
structures() (aiida_fleur.workflows.eos.FleurEosWorkChain method)
supercell() (in module aiida_fleur.tools.StructureData_util)
supercell_ncf() (in module aiida_fleur.tools.StructureData_util)
supercell_needed() (aiida_fleur.workflows.corehole.FleurCoreholeWorkChain method)
switch_kpointset() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
switch_species() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
switch_species_label() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
T
task_list (aiida_fleur.data.fleurinpmodifier.FleurinpModifier property)
test_and_get_codenode() (in module aiida_fleur.tools.common_fleur_wf)
U
ucell_to_atompr() (in module aiida_fleur.tools.common_fleur_wf_util)
undo() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
V
validate() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
validate_input() (aiida_fleur.workflows.cfcoeff.FleurCFCoeffWorkChain method)
(aiida_fleur.workflows.orbcontrol.FleurOrbControlWorkChain method)
(aiida_fleur.workflows.scf.FleurScfWorkChain method)
validate_inputs() (aiida_fleur.workflows.base_fleur.FleurBaseWorkChain method)
W
write_inpgen_file_aiida_struct() (in module aiida_fleur.calculation.fleurinputgen)
X
xml_create_tag() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
xml_delete_att() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
xml_delete_tag() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
xml_replace_tag() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
xml_set_attrib_value_no_create() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
xml_set_text_no_create() (aiida_fleur.data.fleurinpmodifier.FleurinpModifier method)
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