Contents

aiida_sssp_workflow.utils

utils.py

Module Contents

Functions

update_dict(d, u)

update dict by7 another dict, update include all hierarchy

get_standard_cif_filename_from_element(element: str) → str

get cif filename from element

parse_upf(upf_content: str) → dict

param upf_content

helper_parse_upf(upf: UpfData) → dict

parser upf

get_default_options(max_num_machines=1, max_wallclock_seconds=1800, with_mpi=False)

Return an instance of the options dictionary with the minimally required parameters for a CalcJob.

to_valid_key(name)

convert name into a valid key name which contain only alphanumeric and underscores

Attributes

UpfData

RARE_EARTH_ELEMENTS

MAGNETIC_ELEMENTS

NONMETAL_ELEMENTS

aiida_sssp_workflow.utils.UpfData
aiida_sssp_workflow.utils.RARE_EARTH_ELEMENTS = ['La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu']
aiida_sssp_workflow.utils.MAGNETIC_ELEMENTS = ['Mn', 'O', 'Cr', 'Fe', 'Co', 'Ni']
aiida_sssp_workflow.utils.NONMETAL_ELEMENTS = ['H', 'He', 'B', 'N', 'O', 'F', 'Ne', 'Si', 'P', 'Cl', 'Ar', 'Se', 'Br', 'Kr', 'Te', 'I', 'Xe', 'Rn']
aiida_sssp_workflow.utils.update_dict(d, u)

update dict by7 another dict, update include all hierarchy return the update dict instead of change the input dict

aiida_sssp_workflow.utils.get_standard_cif_filename_from_element(element: str) → str

get cif filename from element

NOTICE!!: that for convergence verification the SiF4 structure is used, the name of file is SiF4.cif which can be get by element=SiF4.

aiida_sssp_workflow.utils.parse_upf(upf_content: str) → dict
Parameters

  • upf_content –

  • check – if check the integrity of the pp file

Returns

aiida_sssp_workflow.utils.helper_parse_upf(upf: UpfData) → dict

parser upf

aiida_sssp_workflow.utils.get_default_options(max_num_machines=1, max_wallclock_seconds=1800, with_mpi=False)

Return an instance of the options dictionary with the minimally required parameters for a CalcJob.

Parameters

  • max_num_machines – set the number of nodes, default=1

  • max_wallclock_seconds – set the maximum number of wallclock seconds, default=1800

  • with_mpi – whether to run the calculation with MPI enabled

aiida_sssp_workflow.utils.to_valid_key(name)

convert name into a valid key name which contain only alphanumeric and underscores