aiida_yambo.workflows.utils.helpers_yamborestart

Classes for calcs e wfls analysis. hybrid AiiDA and not_AiiDA…hopefully

Module Contents

Functions

fix_parallelism(resources, failed_calc)	bands, qp, last_qp, runlevels = find_gw_info(failed_calc.inputs)
fix_memory(resources, failed_calc, exit_status, ...)
fix_time(options, restart, max_walltime)

aiida_yambo.workflows.utils.helpers_yamborestart.fix_parallelism(resources, failed_calc)

bands, qp, last_qp, runlevels = find_gw_info(failed_calc.inputs) nscf = find_pw_parent(failed_calc,calc_type=[‘nscf’]) occupied = gap_mapping_from_nscf(nscf.pk,)[‘valence’] mesh = nscf.inputs.kpoints.get_kpoints_mesh()[0] kpoints = gap_mapping_from_nscf(nscf.pk,)[‘number_of_kpoints’]

if ‘gw0’ or ‘HF_and_locXC’ in runlevels:

new_parallelism, new_resources = find_parallelism_qp(resources[‘num_machines’], resources[‘num_mpiprocs_per_machine’], resources[‘num_cores_per_mpiproc’], bands, occupied, qp, kpoints, last_qp, namelist = {})

elif ‘bse’ in runlevels:

pass

aiida_yambo.workflows.utils.helpers_yamborestart.fix_memory(resources, failed_calc, exit_status, max_nodes, iteration)

aiida_yambo.workflows.utils.helpers_yamborestart.fix_time(options, restart, max_walltime)