:py:mod:`aiida_sssp_workflow.utils`
===================================

.. py:module:: aiida_sssp_workflow.utils

.. autoapi-nested-parse::

   utils.py



Module Contents
---------------


Functions
~~~~~~~~~

.. autoapisummary::

   aiida_sssp_workflow.utils.update_dict
   aiida_sssp_workflow.utils.get_standard_cif_filename_from_element
   aiida_sssp_workflow.utils.parse_upf
   aiida_sssp_workflow.utils.helper_parse_upf
   aiida_sssp_workflow.utils.get_default_options
   aiida_sssp_workflow.utils.to_valid_key



Attributes
~~~~~~~~~~

.. autoapisummary::

   aiida_sssp_workflow.utils.UpfData
   aiida_sssp_workflow.utils.RARE_EARTH_ELEMENTS
   aiida_sssp_workflow.utils.MAGNETIC_ELEMENTS
   aiida_sssp_workflow.utils.NONMETAL_ELEMENTS


.. py:data:: UpfData
   

   

.. py:data:: RARE_EARTH_ELEMENTS
   :annotation: = ['La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu']

   

.. py:data:: MAGNETIC_ELEMENTS
   :annotation: = ['Mn', 'O', 'Cr', 'Fe', 'Co', 'Ni']

   

.. py:data:: NONMETAL_ELEMENTS
   :annotation: = ['H', 'He', 'B', 'N', 'O', 'F', 'Ne', 'Si', 'P', 'Cl', 'Ar', 'Se', 'Br', 'Kr', 'Te', 'I', 'Xe', 'Rn']

   

.. py:function:: update_dict(d, u)

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


.. py:function:: 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`.


.. py:function:: parse_upf(upf_content: str) -> dict

   :param upf_content:
   :param check: if check the integrity of the pp file
   :return:


.. py:function:: helper_parse_upf(upf: UpfData) -> dict

   parser upf


.. py:function:: 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`.

   :param max_num_machines: set the number of nodes, default=1
   :param max_wallclock_seconds: set the maximum number of wallclock seconds, default=1800
   :param with_mpi: whether to run the calculation with MPI enabled


.. py:function:: to_valid_key(name)

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