repository open issue

Index

_

__metaclass__ (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain attribute) (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain attribute) __version__ (in module aiida_sssp_workflow) _BANDS_SHIFT (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain attribute) _calcDelta() (in module aiida_sssp_workflow.calculations.calculate_delta) _CONV_THR_CONV (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain attribute) _CONV_WINDOW (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain attribute) _ECUTWFC_LIST (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain attribute) (aiida_sssp_workflow.workflows.verifications.VerificationWorkChain attribute) _EOS_SCALE_COUNT (aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain attribute) _EOS_SCALE_INCREMENT (aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain attribute) _EquationOfStateWorkChain (class in aiida_sssp_workflow.workflows._eos) _get_base_bands_inputs() (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain method) _get_inputs() (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain method)

_get_protocol() (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain method) (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) _IMPL_CLASS (aiida_sssp_workflow.workflows.convergence.engine.TwoInputsTwoFactorsConvergence attribute) _INIT_NBANDS_FACTOR (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain attribute) (aiida_sssp_workflow.workflows.legacy_convergence.bands.ConvergenceBandsWorkChain attribute) _LARGE_DUAL_ELEMENTS (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain attribute) _MAX_WALLCLOCK_SECONDS (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain attribute) (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain attribute) (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain attribute) (aiida_sssp_workflow.workflows.verifications.VerificationWorkChain attribute) _RY_TO_EV (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain attribute) (aiida_sssp_workflow.workflows.convergence.bands.ConvergenceBandsWorkChain attribute) (aiida_sssp_workflow.workflows.legacy_convergence.bands.ConvergenceBandsWorkChain attribute) _SEEKPATH_DISTANCE (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain attribute) _TOLERANCE (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain attribute)

A

aiida_sssp_workflow module aiida_sssp_workflow.calculations module aiida_sssp_workflow.calculations.birch_murnaghan_fit module aiida_sssp_workflow.calculations.calculate_bands_distance module aiida_sssp_workflow.calculations.calculate_delta module aiida_sssp_workflow.calculations.wien2k_ref module aiida_sssp_workflow.data module aiida_sssp_workflow.helpers module aiida_sssp_workflow.parsers module aiida_sssp_workflow.REF module aiida_sssp_workflow.utils module aiida_sssp_workflow.workflows module aiida_sssp_workflow.workflows._eos module aiida_sssp_workflow.workflows.bands_distance module aiida_sssp_workflow.workflows.convergence module aiida_sssp_workflow.workflows.convergence.bands module aiida_sssp_workflow.workflows.convergence.base module

aiida_sssp_workflow.workflows.convergence.cohesive_energy module aiida_sssp_workflow.workflows.convergence.engine module aiida_sssp_workflow.workflows.convergence.phonon_frequencies module aiida_sssp_workflow.workflows.convergence.pressure module aiida_sssp_workflow.workflows.delta_factor module aiida_sssp_workflow.workflows.evaluate module aiida_sssp_workflow.workflows.evaluate._bands module aiida_sssp_workflow.workflows.evaluate._cohesive_energy module aiida_sssp_workflow.workflows.evaluate._phonon_frequencies module aiida_sssp_workflow.workflows.evaluate._pressure module aiida_sssp_workflow.workflows.legacy_convergence module aiida_sssp_workflow.workflows.legacy_convergence._base module aiida_sssp_workflow.workflows.legacy_convergence.bands module aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy module aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies module aiida_sssp_workflow.workflows.legacy_convergence.pressure module aiida_sssp_workflow.workflows.verifications module

B

BandsDistanceWorkChain (class in aiida_sssp_workflow.workflows.bands_distance) BandsWorkChain (class in aiida_sssp_workflow.workflows.evaluate._bands) BaseConvergenceWorkChain (class in aiida_sssp_workflow.workflows.convergence.base)

BaseLegacyWorkChain (class in aiida_sssp_workflow.workflows.legacy_convergence._base) birch_murnaghan_fit (in module aiida_sssp_workflow.workflows._eos) birch_murnaghan_fit() (in module aiida_sssp_workflow.calculations.birch_murnaghan_fit)

C

calculate_bands_distance() (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain method) (in module aiida_sssp_workflow.calculations.calculate_bands_distance) calculate_delta() (in module aiida_sssp_workflow.calculations.calculate_delta) calculate_delta_calc() (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain method) calculate_eta_and_max_diff() (in module aiida_sssp_workflow.calculations.calculate_bands_distance) CohesiveEnergyWorkChain (class in aiida_sssp_workflow.workflows.evaluate._cohesive_energy) ConvergenceBandsWorkChain (class in aiida_sssp_workflow.workflows.convergence.bands) (class in aiida_sssp_workflow.workflows.legacy_convergence.bands) (in module aiida_sssp_workflow.workflows.verifications) ConvergenceCohesiveEnergy (in module aiida_sssp_workflow.workflows.verifications)

ConvergenceCohesiveEnergyWorkChain (class in aiida_sssp_workflow.workflows.convergence.cohesive_energy) (class in aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy) ConvergencePhononFrequencies (in module aiida_sssp_workflow.workflows.verifications) ConvergencePhononFrequenciesWorkChain (class in aiida_sssp_workflow.workflows.convergence.phonon_frequencies) (class in aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies) ConvergencePressureWorkChain (class in aiida_sssp_workflow.workflows.convergence.pressure) (class in aiida_sssp_workflow.workflows.legacy_convergence.pressure) (in module aiida_sssp_workflow.workflows.verifications) create_isolate_atom() (in module aiida_sssp_workflow.workflows.evaluate._cohesive_energy) create_kpoints_from_distance() (in module aiida_sssp_workflow.workflows.evaluate._bands) CreateEvaluateWorkChain (in module aiida_sssp_workflow.workflows.convergence.base)

D

DEFAULT_PROPERTIES_LIST (in module aiida_sssp_workflow.workflows.verifications) define() (aiida_sssp_workflow.workflows._eos._EquationOfStateWorkChain class method) (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain class method) (aiida_sssp_workflow.workflows.convergence.bands.ConvergenceBandsWorkChain class method) (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain class method) (aiida_sssp_workflow.workflows.convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain class method) (aiida_sssp_workflow.workflows.convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain class method) (aiida_sssp_workflow.workflows.convergence.pressure.ConvergencePressureWorkChain class method) (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain class method) (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain class method) (aiida_sssp_workflow.workflows.evaluate._cohesive_energy.CohesiveEnergyWorkChain class method) (aiida_sssp_workflow.workflows.evaluate._phonon_frequencies.PhononFrequenciesWorkChain class method) (aiida_sssp_workflow.workflows.evaluate._pressure.PressureWorkChain class method) (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain class method) (aiida_sssp_workflow.workflows.legacy_convergence.bands.ConvergenceBandsWorkChain class method) (aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain class method) (aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain class method) (aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain class method) (aiida_sssp_workflow.workflows.verifications.VerificationWorkChain class method)

DeltaFactorWorkChain (class in aiida_sssp_workflow.workflows.delta_factor) (in module aiida_sssp_workflow.workflows.verifications) DiffCalculation (in module aiida_sssp_workflow.parsers) DiffParser (class in aiida_sssp_workflow.parsers)

E

extra_setup_for_fluorine_element() (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain method) extra_setup_for_magnetic_element() (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain method)

extra_setup_for_rare_earth_element() (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain method) (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain method)

F

fermi_dirac() (in module aiida_sssp_workflow.calculations.calculate_bands_distance)

final_step() (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method)

G

get_bands_distance() (in module aiida_sssp_workflow.calculations.calculate_bands_distance) get_converge_y() (aiida_sssp_workflow.workflows.convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) (aiida_sssp_workflow.workflows.convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.convergence.pressure.ConvergencePressureWorkChain method) get_create_process() (aiida_sssp_workflow.workflows.convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) (aiida_sssp_workflow.workflows.convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.convergence.pressure.ConvergencePressureWorkChain method) get_create_process_inputs() (aiida_sssp_workflow.workflows.convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) (aiida_sssp_workflow.workflows.convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.convergence.pressure.ConvergencePressureWorkChain method) get_default_options() (in module aiida_sssp_workflow.utils) get_evaluate_process() (aiida_sssp_workflow.workflows.convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) (aiida_sssp_workflow.workflows.convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.convergence.pressure.ConvergencePressureWorkChain method) get_evaluate_process_inputs() (aiida_sssp_workflow.workflows.convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) (aiida_sssp_workflow.workflows.convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.convergence.pressure.ConvergencePressureWorkChain method)

get_homo() (in module aiida_sssp_workflow.calculations.calculate_bands_distance) get_output_input_mapping() (aiida_sssp_workflow.workflows.convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) (aiida_sssp_workflow.workflows.convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.convergence.pressure.ConvergencePressureWorkChain method) get_parsed_results() (aiida_sssp_workflow.workflows.convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) (aiida_sssp_workflow.workflows.convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.convergence.pressure.ConvergencePressureWorkChain method) get_result_metadata() (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain method) get_scale_factors() (aiida_sssp_workflow.workflows._eos._EquationOfStateWorkChain method) get_standard_cif_filename_from_element() (in module aiida_sssp_workflow.utils) get_sub_workchain_builder() (aiida_sssp_workflow.workflows._eos._EquationOfStateWorkChain method)

H

helper_bands_distence_difference (in module aiida_sssp_workflow.workflows.legacy_convergence.bands) helper_bands_distence_difference() (in module aiida_sssp_workflow.workflows.convergence.bands) helper_cohesive_energy_difference() (in module aiida_sssp_workflow.workflows.convergence.cohesive_energy) (in module aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy) helper_compare_result_extract_fun() (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain method) helper_get_base_inputs() (in module aiida_sssp_workflow.helpers)

helper_get_hydrostatic_stress() (in module aiida_sssp_workflow.workflows.evaluate._pressure) helper_get_magnetic_inputs() (in module aiida_sssp_workflow.workflows.delta_factor) helper_get_primitive_structure() (in module aiida_sssp_workflow.helpers) helper_get_v0_b0_b1() (in module aiida_sssp_workflow.helpers) helper_get_volume_from_pressure_birch_murnaghan() (in module aiida_sssp_workflow.workflows.convergence.pressure) (in module aiida_sssp_workflow.workflows.legacy_convergence.pressure) helper_parse_upf() (in module aiida_sssp_workflow.utils) helper_phonon_frequencies_difference() (in module aiida_sssp_workflow.workflows.convergence.phonon_frequencies) (in module aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies) helper_pressure_difference() (in module aiida_sssp_workflow.workflows.convergence.pressure) (in module aiida_sssp_workflow.workflows.legacy_convergence.pressure)

I

increase_nbands() (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain method) init_setup() (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain method) (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain method) (aiida_sssp_workflow.workflows.verifications.VerificationWorkChain method) init_step() (aiida_sssp_workflow.workflows.convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) inspect_band_structure() (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain method)

inspect_energy() (aiida_sssp_workflow.workflows.evaluate._cohesive_energy.CohesiveEnergyWorkChain method) inspect_eos() (aiida_sssp_workflow.workflows._eos._EquationOfStateWorkChain method) (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain method) inspect_ph() (aiida_sssp_workflow.workflows.evaluate._phonon_frequencies.PhononFrequenciesWorkChain method) inspect_scf() (aiida_sssp_workflow.workflows.evaluate._phonon_frequencies.PhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.evaluate._pressure.PressureWorkChain method) is_fluorine_element() (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) is_magnetic_element() (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain method) is_rare_earth_element() (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain method) (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method)

M

MAGNETIC_ELEMENTS (in module aiida_sssp_workflow.utils) module aiida_sssp_workflow aiida_sssp_workflow.calculations aiida_sssp_workflow.calculations.birch_murnaghan_fit aiida_sssp_workflow.calculations.calculate_bands_distance aiida_sssp_workflow.calculations.calculate_delta aiida_sssp_workflow.calculations.wien2k_ref aiida_sssp_workflow.data aiida_sssp_workflow.helpers aiida_sssp_workflow.parsers aiida_sssp_workflow.REF aiida_sssp_workflow.utils aiida_sssp_workflow.workflows aiida_sssp_workflow.workflows._eos aiida_sssp_workflow.workflows.bands_distance aiida_sssp_workflow.workflows.convergence aiida_sssp_workflow.workflows.convergence.bands aiida_sssp_workflow.workflows.convergence.base aiida_sssp_workflow.workflows.convergence.cohesive_energy aiida_sssp_workflow.workflows.convergence.engine aiida_sssp_workflow.workflows.convergence.phonon_frequencies aiida_sssp_workflow.workflows.convergence.pressure aiida_sssp_workflow.workflows.delta_factor aiida_sssp_workflow.workflows.evaluate aiida_sssp_workflow.workflows.evaluate._bands aiida_sssp_workflow.workflows.evaluate._cohesive_energy aiida_sssp_workflow.workflows.evaluate._phonon_frequencies aiida_sssp_workflow.workflows.evaluate._pressure aiida_sssp_workflow.workflows.legacy_convergence aiida_sssp_workflow.workflows.legacy_convergence._base aiida_sssp_workflow.workflows.legacy_convergence.bands aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies aiida_sssp_workflow.workflows.legacy_convergence.pressure aiida_sssp_workflow.workflows.verifications

N

NONMETAL_ELEMENTS (in module aiida_sssp_workflow.utils)

not_enough_bands() (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain method)

O

on_terminated() (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain method) (aiida_sssp_workflow.workflows.evaluate._cohesive_energy.CohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) (aiida_sssp_workflow.workflows.verifications.VerificationWorkChain method)

OptimizationWorkChain (in module aiida_sssp_workflow.workflows.convergence.base)

P

PARA_ECUTRHO_LIST (in module aiida_sssp_workflow.workflows.convergence.bands) (in module aiida_sssp_workflow.workflows.convergence.base) (in module aiida_sssp_workflow.workflows.convergence.cohesive_energy) (in module aiida_sssp_workflow.workflows.convergence.phonon_frequencies) (in module aiida_sssp_workflow.workflows.convergence.pressure) PARA_ECUTWFC_LIST (in module aiida_sssp_workflow.workflows.convergence.bands) (in module aiida_sssp_workflow.workflows.convergence.base) (in module aiida_sssp_workflow.workflows.convergence.cohesive_energy) (in module aiida_sssp_workflow.workflows.convergence.phonon_frequencies) (in module aiida_sssp_workflow.workflows.convergence.pressure)

parse() (aiida_sssp_workflow.parsers.DiffParser method) parse_pseudo_info() (in module aiida_sssp_workflow.workflows.verifications) parse_upf() (in module aiida_sssp_workflow.utils) PhBaseWorkflow (in module aiida_sssp_workflow.workflows.evaluate._phonon_frequencies) PhononFrequenciesWorkChain (class in aiida_sssp_workflow.workflows.evaluate._phonon_frequencies) PressureWorkChain (class in aiida_sssp_workflow.workflows.evaluate._pressure) PwBandsWorkChain (in module aiida_sssp_workflow.workflows.evaluate._bands) PwBaseWorkChain (in module aiida_sssp_workflow.workflows._eos) PwBaseWorkflow (in module aiida_sssp_workflow.workflows.evaluate._cohesive_energy) (in module aiida_sssp_workflow.workflows.evaluate._phonon_frequencies) (in module aiida_sssp_workflow.workflows.evaluate._pressure)

R

RARE_EARTH_ELEMENTS (in module aiida_sssp_workflow.calculations.calculate_delta) (in module aiida_sssp_workflow.utils) report_and_results() (aiida_sssp_workflow.workflows.verifications.VerificationWorkChain method) result_general_process() (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) results() (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain method) (aiida_sssp_workflow.workflows.evaluate._cohesive_energy.CohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.evaluate._phonon_frequencies.PhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain method) retrieve_bands() (in module aiida_sssp_workflow.calculations.calculate_bands_distance) run_all() (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) run_band_structure() (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain method) run_bands() (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain method) run_bands_evaluation() (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain method)

run_energy() (aiida_sssp_workflow.workflows.evaluate._cohesive_energy.CohesiveEnergyWorkChain method) run_eos() (aiida_sssp_workflow.workflows._eos._EquationOfStateWorkChain method) (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain method) run_init() (aiida_sssp_workflow.workflows._eos._EquationOfStateWorkChain method) run_ph() (aiida_sssp_workflow.workflows.evaluate._phonon_frequencies.PhononFrequenciesWorkChain method) run_ref() (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) run_reference() (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain method) run_samples() (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain method) run_scf() (aiida_sssp_workflow.workflows.evaluate._phonon_frequencies.PhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.evaluate._pressure.PressureWorkChain method) run_verifications() (aiida_sssp_workflow.workflows.verifications.VerificationWorkChain method)

S

scale_structure() (in module aiida_sssp_workflow.workflows._eos) setup() (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) setup_base_parameters() (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain method) (aiida_sssp_workflow.workflows.evaluate._cohesive_energy.CohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.evaluate._phonon_frequencies.PhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.evaluate._pressure.PressureWorkChain method) setup_code_parameters_from_protocol() (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain method) setup_code_resource_options() (aiida_sssp_workflow.workflows.bands_distance.BandsDistanceWorkChain method) (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain method) (aiida_sssp_workflow.workflows.evaluate._cohesive_energy.CohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.evaluate._phonon_frequencies.PhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.evaluate._pressure.PressureWorkChain method) (aiida_sssp_workflow.workflows.legacy_convergence._base.BaseLegacyWorkChain method) (aiida_sssp_workflow.workflows.verifications.VerificationWorkChain method)

setup_protocol() (aiida_sssp_workflow.workflows.convergence.bands.ConvergenceBandsWorkChain method) (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) (aiida_sssp_workflow.workflows.convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.convergence.phonon_frequencies.ConvergencePhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.convergence.pressure.ConvergencePressureWorkChain method) setup_pw_parameters_from_protocol() (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain method) setup_pw_resource_options() (aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain method) should_run_bands_structure() (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain method)

T

to_valid_key() (in module aiida_sssp_workflow.utils)

TwoInputsTwoFactorsConvergence (class in aiida_sssp_workflow.workflows.convergence.engine)

U

update_dict() (in module aiida_sssp_workflow.utils) UpfData (in module aiida_sssp_workflow.helpers) (in module aiida_sssp_workflow.utils) (in module aiida_sssp_workflow.workflows.bands_distance) (in module aiida_sssp_workflow.workflows.convergence.base) (in module aiida_sssp_workflow.workflows.delta_factor) (in module aiida_sssp_workflow.workflows.evaluate._bands) (in module aiida_sssp_workflow.workflows.evaluate._cohesive_energy) (in module aiida_sssp_workflow.workflows.evaluate._phonon_frequencies) (in module aiida_sssp_workflow.workflows.evaluate._pressure) (in module aiida_sssp_workflow.workflows.legacy_convergence._base) (in module aiida_sssp_workflow.workflows.legacy_convergence.bands) (in module aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy) (in module aiida_sssp_workflow.workflows.legacy_convergence.phonon_frequencies) (in module aiida_sssp_workflow.workflows.legacy_convergence.pressure) (in module aiida_sssp_workflow.workflows.verifications)

V

validate_input_pseudos() (in module aiida_sssp_workflow.workflows.bands_distance) validate_inputs() (in module aiida_sssp_workflow.workflows._eos) validate_scale_count() (in module aiida_sssp_workflow.workflows._eos) validate_scale_factors() (in module aiida_sssp_workflow.workflows._eos) validate_scale_increment() (in module aiida_sssp_workflow.workflows._eos)

validate_structure() (aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain method) (aiida_sssp_workflow.workflows.evaluate._bands.BandsWorkChain method) (aiida_sssp_workflow.workflows.evaluate._cohesive_energy.CohesiveEnergyWorkChain method) (aiida_sssp_workflow.workflows.evaluate._phonon_frequencies.PhononFrequenciesWorkChain method) (aiida_sssp_workflow.workflows.evaluate._pressure.PressureWorkChain method) VerificationWorkChain (class in aiida_sssp_workflow.workflows.verifications)

W

WIEN2K_REF (in module aiida_sssp_workflow.calculations.wien2k_ref)

WIEN2K_REN_REF (in module aiida_sssp_workflow.calculations.wien2k_ref)