Index

_

__abstractmethods__ (aiida_skeaf.calculations.skeaf.SkeafCalculation attribute) (aiida_skeaf.calculations.wan2skeaf.Wan2skeafCalculation attribute) (aiida_skeaf.parsers.skeaf.SkeafParser attribute) (aiida_skeaf.parsers.wan2skeaf.Wan2skeafParser attribute) (aiida_skeaf.workflows.SkeafWorkChain attribute) __dict__ (aiida_skeaf.calculations.wan2skeaf.InputParameters attribute) (aiida_skeaf.data.InputParameters attribute) __init__() (aiida_skeaf.calculations.wan2skeaf.InputParameters method) (aiida_skeaf.data.InputParameters method) (aiida_skeaf.parsers.skeaf.SkeafParser method) (aiida_skeaf.parsers.wan2skeaf.Wan2skeafParser method) __module__ (aiida_skeaf.calculations.skeaf.SkeafCalculation attribute) (aiida_skeaf.calculations.wan2skeaf.InputParameters attribute) (aiida_skeaf.calculations.wan2skeaf.Wan2skeafCalculation attribute) (aiida_skeaf.data.InputParameters attribute) (aiida_skeaf.data.SkeafParameters attribute) (aiida_skeaf.parsers.skeaf.SkeafParser attribute) (aiida_skeaf.parsers.wan2skeaf.BXSFFileNotFoundError attribute) (aiida_skeaf.parsers.wan2skeaf.JobNotFinishedError attribute) (aiida_skeaf.parsers.wan2skeaf.Wan2skeafParser attribute) (aiida_skeaf.workflows.SkeafWorkChain attribute)

__str__() (aiida_skeaf.data.InputParameters method) (aiida_skeaf.data.SkeafParameters method) __weakref__ (aiida_skeaf.calculations.wan2skeaf.InputParameters attribute) (aiida_skeaf.data.InputParameters attribute) (aiida_skeaf.parsers.wan2skeaf.BXSFFileNotFoundError attribute) (aiida_skeaf.parsers.wan2skeaf.JobNotFinishedError attribute) _abc_impl (aiida_skeaf.calculations.skeaf.SkeafCalculation attribute) (aiida_skeaf.calculations.wan2skeaf.Wan2skeafCalculation attribute) (aiida_skeaf.parsers.skeaf.SkeafParser attribute) (aiida_skeaf.parsers.wan2skeaf.Wan2skeafParser attribute) (aiida_skeaf.workflows.SkeafWorkChain attribute) _DEFAULT_INPUT_BXSF (aiida_skeaf.calculations.skeaf.SkeafCalculation attribute) (aiida_skeaf.calculations.wan2skeaf.Wan2skeafCalculation attribute) _DEFAULT_INPUT_FILE (aiida_skeaf.calculations.skeaf.SkeafCalculation attribute) _DEFAULT_OUTPUT_BXSF (aiida_skeaf.calculations.wan2skeaf.Wan2skeafCalculation attribute) _DEFAULT_OUTPUT_FILE (aiida_skeaf.calculations.skeaf.SkeafCalculation attribute) (aiida_skeaf.calculations.wan2skeaf.Wan2skeafCalculation attribute)

A

aiida_skeaf module aiida_skeaf.calculations module aiida_skeaf.calculations.functions module aiida_skeaf.calculations.skeaf module aiida_skeaf.calculations.wan2skeaf module aiida_skeaf.cli module aiida_skeaf.data module aiida_skeaf.helpers module aiida_skeaf.parsers module

aiida_skeaf.parsers.skeaf module aiida_skeaf.parsers.wan2skeaf module aiida_skeaf.utils module aiida_skeaf.utils.builder module aiida_skeaf.utils.plot module aiida_skeaf.utils.str module aiida_skeaf.workflows module aiida_skeaf.workflows.protocols module attach_bxsf_files() (aiida_skeaf.parsers.wan2skeaf.Wan2skeafParser method)

B

BXSFFileNotFoundError

C

complement_color() (in module aiida_skeaf.utils.plot) create_bxsf_from_file() (in module aiida_skeaf.calculations.functions)

create_bxsf_from_wannier90() (in module aiida_skeaf.calculations.functions) create_wan2skeaf_builder() (in module aiida_skeaf.utils.builder)

D

define() (aiida_skeaf.calculations.skeaf.SkeafCalculation class method) (aiida_skeaf.calculations.wan2skeaf.Wan2skeafCalculation class method) (aiida_skeaf.workflows.SkeafWorkChain class method)

G

generate() (aiida_skeaf.data.SkeafParameters method) generate_input_filecontent() (aiida_skeaf.calculations.skeaf.SkeafCalculation method) get_builder_from_protocol() (aiida_skeaf.workflows.SkeafWorkChain class method) get_code() (in module aiida_skeaf.helpers)

get_computer() (in module aiida_skeaf.helpers) get_dict() (aiida_skeaf.calculations.wan2skeaf.InputParameters method) (aiida_skeaf.data.InputParameters method) get_path_to_executable() (in module aiida_skeaf.helpers) get_protocol_filepath() (aiida_skeaf.workflows.SkeafWorkChain class method)

I

InputParameters (class in aiida_skeaf.calculations.wan2skeaf) (class in aiida_skeaf.data)

inspect_skeaf_many() (aiida_skeaf.workflows.SkeafWorkChain method) inspect_wan2skeaf() (aiida_skeaf.workflows.SkeafWorkChain method)

J

JobNotFinishedError

M

module aiida_skeaf aiida_skeaf.calculations aiida_skeaf.calculations.functions aiida_skeaf.calculations.skeaf aiida_skeaf.calculations.wan2skeaf aiida_skeaf.cli aiida_skeaf.data aiida_skeaf.helpers aiida_skeaf.parsers aiida_skeaf.parsers.skeaf aiida_skeaf.parsers.wan2skeaf aiida_skeaf.utils aiida_skeaf.utils.builder aiida_skeaf.utils.plot aiida_skeaf.utils.str aiida_skeaf.workflows aiida_skeaf.workflows.protocols

O

on_terminated() (aiida_skeaf.workflows.SkeafWorkChain method)

P

parse() (aiida_skeaf.parsers.skeaf.SkeafParser method) (aiida_skeaf.parsers.wan2skeaf.Wan2skeafParser method) parse_frequency() (in module aiida_skeaf.parsers.skeaf) parse_short_out() (in module aiida_skeaf.parsers.skeaf) parse_wan2skeaf_out() (in module aiida_skeaf.parsers.wan2skeaf)

plot_frequency() (in module aiida_skeaf.utils.plot) plot_frequency_calc() (in module aiida_skeaf.utils.plot) plot_frequency_workchain() (in module aiida_skeaf.utils.plot) plot_xy() (in module aiida_skeaf.utils.plot) prepare_for_submission() (aiida_skeaf.calculations.skeaf.SkeafCalculation method) (aiida_skeaf.calculations.wan2skeaf.Wan2skeafCalculation method)

R

removeprefix() (in module aiida_skeaf.utils.str) removesuffix() (in module aiida_skeaf.utils.str)

results() (aiida_skeaf.workflows.SkeafWorkChain method) run_skeaf_many() (aiida_skeaf.workflows.SkeafWorkChain method) run_wan2skeaf() (aiida_skeaf.workflows.SkeafWorkChain method)

S

schema (aiida_skeaf.calculations.wan2skeaf.InputParameters attribute) (aiida_skeaf.data.InputParameters attribute) (aiida_skeaf.data.SkeafParameters attribute) setup() (aiida_skeaf.workflows.SkeafWorkChain method)

SkeafCalculation (class in aiida_skeaf.calculations.skeaf) SkeafParameters (class in aiida_skeaf.data) SkeafParser (class in aiida_skeaf.parsers.skeaf) SkeafWorkChain (class in aiida_skeaf.workflows)

V

validate() (aiida_skeaf.calculations.wan2skeaf.InputParameters method) (aiida_skeaf.data.InputParameters method)

validate_inputs() (in module aiida_skeaf.workflows)

W

Wan2skeafCalculation (class in aiida_skeaf.calculations.wan2skeaf)

Wan2skeafParser (class in aiida_skeaf.parsers.wan2skeaf)