:py:mod:`aiida_vasp.common.dryrun`
==================================

.. py:module:: aiida_vasp.common.dryrun

.. autodoc2-docstring:: aiida_vasp.common.dryrun
   :allowtitles:

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

Classes
~~~~~~~

.. list-table::
   :class: autosummary longtable
   :align: left

   * - :py:obj:`JobScheme <aiida_vasp.common.dryrun.JobScheme>`
     - .. autodoc2-docstring:: aiida_vasp.common.dryrun.JobScheme
          :summary:

Functions
~~~~~~~~~

.. list-table::
   :class: autosummary longtable
   :align: left

   * - :py:obj:`factors <aiida_vasp.common.dryrun.factors>`
     - .. autodoc2-docstring:: aiida_vasp.common.dryrun.factors
          :summary:
   * - :py:obj:`dryrun_vasp <aiida_vasp.common.dryrun.dryrun_vasp>`
     - .. autodoc2-docstring:: aiida_vasp.common.dryrun.dryrun_vasp
          :summary:
   * - :py:obj:`get_jobscheme <aiida_vasp.common.dryrun.get_jobscheme>`
     - .. autodoc2-docstring:: aiida_vasp.common.dryrun.get_jobscheme
          :summary:
   * - :py:obj:`prepare_inputs <aiida_vasp.common.dryrun.prepare_inputs>`
     - .. autodoc2-docstring:: aiida_vasp.common.dryrun.prepare_inputs
          :summary:
   * - :py:obj:`dryrun_relax_builder <aiida_vasp.common.dryrun.dryrun_relax_builder>`
     - .. autodoc2-docstring:: aiida_vasp.common.dryrun.dryrun_relax_builder
          :summary:
   * - :py:obj:`dryrun_vaspu_builder <aiida_vasp.common.dryrun.dryrun_vaspu_builder>`
     - .. autodoc2-docstring:: aiida_vasp.common.dryrun.dryrun_vaspu_builder
          :summary:

API
~~~

.. py:class:: JobScheme(n_kpoints: int, n_procs: int, n_nodes: typing.Optional[int] = None, cpus_per_node: typing.Optional[int] = None, npw: typing.Optional[int] = None, nbands: typing.Optional[int] = None, ncore_within_node: bool = True, ncore_strategy: str = 'maximise', wf_size_limit: float = 1000)
   :canonical: aiida_vasp.common.dryrun.JobScheme

   .. autodoc2-docstring:: aiida_vasp.common.dryrun.JobScheme

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.common.dryrun.JobScheme.__init__

   .. py:method:: from_dryrun(dryrun_outcome: dict, n_procs: int, **kwargs) -> aiida_vasp.common.dryrun.JobScheme
      :canonical: aiida_vasp.common.dryrun.JobScheme.from_dryrun
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.common.dryrun.JobScheme.from_dryrun

   .. py:method:: solve_kpar() -> int
      :canonical: aiida_vasp.common.dryrun.JobScheme.solve_kpar

      .. autodoc2-docstring:: aiida_vasp.common.dryrun.JobScheme.solve_kpar

   .. py:property:: nk_per_group
      :canonical: aiida_vasp.common.dryrun.JobScheme.nk_per_group
      :type: int

      .. autodoc2-docstring:: aiida_vasp.common.dryrun.JobScheme.nk_per_group

   .. py:property:: procs_per_kgroup
      :canonical: aiida_vasp.common.dryrun.JobScheme.procs_per_kgroup
      :type: int

      .. autodoc2-docstring:: aiida_vasp.common.dryrun.JobScheme.procs_per_kgroup

   .. py:method:: solve_ncore() -> int
      :canonical: aiida_vasp.common.dryrun.JobScheme.solve_ncore

      .. autodoc2-docstring:: aiida_vasp.common.dryrun.JobScheme.solve_ncore

   .. py:property:: size_wavefunction
      :canonical: aiida_vasp.common.dryrun.JobScheme.size_wavefunction
      :type: float

      .. autodoc2-docstring:: aiida_vasp.common.dryrun.JobScheme.size_wavefunction

   .. py:property:: size_wavefunction_per_proc
      :canonical: aiida_vasp.common.dryrun.JobScheme.size_wavefunction_per_proc
      :type: float

      .. autodoc2-docstring:: aiida_vasp.common.dryrun.JobScheme.size_wavefunction_per_proc

.. py:function:: factors(num: int) -> list[int]
   :canonical: aiida_vasp.common.dryrun.factors

   .. autodoc2-docstring:: aiida_vasp.common.dryrun.factors

.. py:function:: dryrun_vasp(input_dict: dict | aiida.engine.processes.builder.ProcessBuilder, vasp_exe: str = 'vasp_std', timeout: int = 10, work_dir: str | None = None, keep: bool = False) -> dict
   :canonical: aiida_vasp.common.dryrun.dryrun_vasp

   .. autodoc2-docstring:: aiida_vasp.common.dryrun.dryrun_vasp

.. py:function:: get_jobscheme(input_dict: dict, nprocs: int, vasp_exe: str = 'vasp_std', **kwargs) -> aiida_vasp.common.dryrun.JobScheme
   :canonical: aiida_vasp.common.dryrun.get_jobscheme

   .. autodoc2-docstring:: aiida_vasp.common.dryrun.get_jobscheme

.. py:function:: prepare_inputs(inputs: dict) -> aiida_vasp.calcs.vasp.VaspCalculation
   :canonical: aiida_vasp.common.dryrun.prepare_inputs

   .. autodoc2-docstring:: aiida_vasp.common.dryrun.prepare_inputs

.. py:function:: dryrun_relax_builder(builder: aiida.engine.processes.builder.ProcessBuilder, **kwargs) -> dict
   :canonical: aiida_vasp.common.dryrun.dryrun_relax_builder

   .. autodoc2-docstring:: aiida_vasp.common.dryrun.dryrun_relax_builder

.. py:function:: dryrun_vaspu_builder(builder: aiida.engine.processes.builder.ProcessBuilder, **kwargs) -> dict
   :canonical: aiida_vasp.common.dryrun.dryrun_vaspu_builder

   .. autodoc2-docstring:: aiida_vasp.common.dryrun.dryrun_vaspu_builder