aiida_pythonjob_ins.workflows.base
==================================

.. py:module:: aiida_pythonjob_ins.workflows.base

.. autoapi-nested-parse::

   Shared base WorkChain that obtains force constants for a phonon calculation.

   The concrete workflows (dispersion, DOS) all need a ``ForceConstantsData`` to work
   from. This base lets that come from *either*:

   * a CASTEP ``castep_file`` (``SinglefileData``) -- read in-workflow by a PythonJob
     (demonstrating file staging), or
   * a pre-built ``force_constants`` (``ForceConstantsData``) node -- e.g. produced
     from Phonopy input (see
     :func:`aiida_pythonjob_ins.pythonjobs.prepare_read_phonopy_inputs`) or any other
     source.

   Subclasses add their own inputs/outputs and an outline that begins with::

       if_(cls.should_read_castep)(cls.read_force_constants),
       cls.assign_force_constants,
       ...  # their compute steps, using ``self.ctx.force_constants``

   Reading Phonopy inside the workflow is intentionally *not* built in here: Phonopy
   needs several files, so it is cleaner to read it up front into a
   ``ForceConstantsData`` and pass that as ``force_constants``.