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_
__abstractmethods__ (aiida_catmat.parsers.VaspBaseParser attribute)
(aiida_catmat.workchains.base.VaspBaseWorkChain attribute)
(aiida_catmat.workchains.vasp_catmat.VaspCatMatWorkChain attribute)
(aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain attribute)
(aiida_catmat.workchains.vasp_multistage.VaspMultiStageWorkChain attribute)
(aiida_catmat.workchains.vasp_multistage_ddec.VaspMultiStageDdecWorkChain attribute)
__module__ (aiida_catmat.parsers.VaspBaseParser attribute)
(aiida_catmat.workchains.base.VaspBaseWorkChain attribute)
(aiida_catmat.workchains.vasp_catmat.VaspCatMatWorkChain attribute)
(aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain attribute)
(aiida_catmat.workchains.vasp_multistage.VaspMultiStageWorkChain attribute)
(aiida_catmat.workchains.vasp_multistage_ddec.VaspMultiStageDdecWorkChain attribute)
_abc_impl (aiida_catmat.parsers.VaspBaseParser attribute)
(aiida_catmat.workchains.base.VaspBaseWorkChain attribute)
(aiida_catmat.workchains.vasp_catmat.VaspCatMatWorkChain attribute)
(aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain attribute)
(aiida_catmat.workchains.vasp_multistage.VaspMultiStageWorkChain attribute)
(aiida_catmat.workchains.vasp_multistage_ddec.VaspMultiStageDdecWorkChain attribute)
_parse_results() (aiida_catmat.parsers.VaspBaseParser static method)
_parse_stdout() (aiida_catmat.parsers.VaspBaseParser method)
_process_class (aiida_catmat.workchains.base.VaspBaseWorkChain attribute)
_spec (aiida_catmat.workchains.vasp_multistage.VaspMultiStageWorkChain attribute)
A
aiida_catmat
module
aiida_catmat.calcfunctions
module
aiida_catmat.calcfunctions.other
module
aiida_catmat.parsers
module
aiida_catmat.utils
module
aiida_catmat.utils.mapping
module
aiida_catmat.workchains
module
aiida_catmat.workchains.base
module
aiida_catmat.workchains.vasp_catmat
module
aiida_catmat.workchains.vasp_converge
module
aiida_catmat.workchains.vasp_multistage
module
aiida_catmat.workchains.vasp_multistage_ddec
module
aiida_dict_merge() (in module aiida_catmat.calcfunctions.other)
apply_modifications() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
apply_strain_on_structure() (in module aiida_catmat.workchains.base)
C
calculate_cathode_props() (in module aiida_catmat.workchains.vasp_catmat)
D
define() (aiida_catmat.workchains.base.VaspBaseWorkChain class method)
(aiida_catmat.workchains.vasp_catmat.VaspCatMatWorkChain class method)
(aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain class method)
(aiida_catmat.workchains.vasp_multistage.VaspMultiStageWorkChain class method)
(aiida_catmat.workchains.vasp_multistage_ddec.VaspMultiStageDdecWorkChain class method)
dict_merge() (in module aiida_catmat.calcfunctions.other)
E
extract_wrap_results() (in module aiida_catmat.workchains.vasp_multistage)
G
get_hubbard() (in module aiida_catmat.workchains.vasp_multistage)
get_last_input() (in module aiida_catmat.workchains.vasp_multistage)
get_magmom() (in module aiida_catmat.workchains.vasp_multistage)
get_potcar_mapping() (in module aiida_catmat.workchains.vasp_multistage)
get_remote_folder() (in module aiida_catmat.workchains.vasp_multistage_ddec)
get_stage_incar() (in module aiida_catmat.workchains.vasp_multistage)
get_stderr_errs() (in module aiida_catmat.workchains.base)
get_stdout_errs() (in module aiida_catmat.workchains.base)
H
handle_amin() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_brions() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_edddav() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_eddrmm() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_elf_kpar() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_grad_not_orth() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_inverse_rotation_matrix() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_lreal() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_point_group() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_posmap() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_pricel() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_pssyevx() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_rhosyg() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_rsphere() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_subspace_matrix() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_tetrahedron() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_timeout() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_zbrent() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_zheev() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
handle_zpotrf() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
I
identify_encut_convergence() (in module aiida_catmat.workchains.vasp_converge)
identify_kspacing_convergence() (in module aiida_catmat.workchains.vasp_converge)
initialize() (aiida_catmat.workchains.vasp_catmat.VaspCatMatWorkChain method)
(aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain method)
(aiida_catmat.workchains.vasp_multistage.VaspMultiStageWorkChain method)
(aiida_catmat.workchains.vasp_multistage_ddec.VaspMultiStageDdecWorkChain method)
inspect_encut_converge() (aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain method)
inspect_kspacing_converge() (aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain method)
inspect_stage() (aiida_catmat.workchains.vasp_multistage.VaspMultiStageWorkChain method)
M
module
aiida_catmat
aiida_catmat.calcfunctions
aiida_catmat.calcfunctions.other
aiida_catmat.parsers
aiida_catmat.utils
aiida_catmat.utils.mapping
aiida_catmat.workchains
aiida_catmat.workchains.base
aiida_catmat.workchains.vasp_catmat
aiida_catmat.workchains.vasp_converge
aiida_catmat.workchains.vasp_multistage
aiida_catmat.workchains.vasp_multistage_ddec
P
parse() (aiida_catmat.parsers.VaspBaseParser method)
prepare_process_inputs() (in module aiida_catmat.utils.mapping)
process_encut_converge() (aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain method)
process_kspacing_converge() (aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain method)
R
report_error_handled() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
results() (aiida_catmat.workchains.vasp_catmat.VaspCatMatWorkChain method)
(aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain method)
(aiida_catmat.workchains.vasp_multistage.VaspMultiStageWorkChain method)
(aiida_catmat.workchains.vasp_multistage_ddec.VaspMultiStageDdecWorkChain method)
return_final_results() (in module aiida_catmat.workchains.vasp_converge)
run_charged() (aiida_catmat.workchains.vasp_catmat.VaspCatMatWorkChain method)
run_ddec() (aiida_catmat.workchains.vasp_multistage_ddec.VaspMultiStageDdecWorkChain method)
run_discharged() (aiida_catmat.workchains.vasp_catmat.VaspCatMatWorkChain method)
run_encut_converge() (aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain method)
run_kspacing_converge() (aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain method)
run_stage() (aiida_catmat.workchains.vasp_multistage.VaspMultiStageWorkChain method)
run_vasp() (aiida_catmat.workchains.vasp_multistage_ddec.VaspMultiStageDdecWorkChain method)
S
set_kpoints() (in module aiida_catmat.workchains.vasp_multistage)
setup() (aiida_catmat.workchains.base.VaspBaseWorkChain method)
setup_protocols() (in module aiida_catmat.workchains.vasp_multistage)
should_converge_encut() (aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain method)
should_converge_kspacing() (aiida_catmat.workchains.vasp_converge.VaspConvergeWorkChain method)
should_run_discharged() (aiida_catmat.workchains.vasp_catmat.VaspCatMatWorkChain method)
should_run_next_stage() (aiida_catmat.workchains.vasp_multistage.VaspMultiStageWorkChain method)
should_sort_structure() (in module aiida_catmat.workchains.vasp_multistage)
sort_structure() (in module aiida_catmat.workchains.vasp_multistage)
U
update_incar() (in module aiida_catmat.workchains.base)
update_incar_encut() (in module aiida_catmat.workchains.vasp_converge)
update_structure() (in module aiida_catmat.workchains.vasp_catmat)
V
VaspBaseParser (class in aiida_catmat.parsers)
VaspBaseWorkChain (class in aiida_catmat.workchains.base)
VaspCatMatWorkChain (class in aiida_catmat.workchains.vasp_catmat)
VaspConvergeWorkChain (class in aiida_catmat.workchains.vasp_converge)
VaspMultiStageDdecWorkChain (class in aiida_catmat.workchains.vasp_multistage_ddec)
VaspMultiStageWorkChain (class in aiida_catmat.workchains.vasp_multistage)
W
wrap_bare_dict_inputs() (in module aiida_catmat.utils.mapping)
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