aiida_pythonjob_ins.workflows.base

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 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.