pyextal.jaxMultipole.cli
========================

.. py:module:: pyextal.jaxMultipole.cli

.. autoapi-nested-parse::

   Command line and scripted entry point for a multipole fit.

   A script defines its settings and keeps the command line::

       from pyextal.jaxMultipole import cli
       raise SystemExit(cli.main(doc=__doc__, dat=DAT, h5=FILES,
                                 sites={'Sr1': dict(lmax=-1),
                                        'Ti1': dict(valence=['3d', '4s'])},
                                 fix_kappa=['Sr1'], out='STO_multipole'))

   Options given on the command line override the script's values. ``--data-only``
   prints the combined observations and the IAM diagnostic and stops;
   ``--design`` adds the design check of every ladder step.



Functions
---------

.. autoapisummary::

   pyextal.jaxMultipole.cli.build_parser
   pyextal.jaxMultipole.cli.build_model
   pyextal.jaxMultipole.cli.load_observations
   pyextal.jaxMultipole.cli.run_ladder
   pyextal.jaxMultipole.cli.main


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

.. py:function:: build_parser(defaults=None, doc=None)

.. py:function:: build_model(s)

.. py:function:: load_observations(s, crystal, report=None)

.. py:function:: run_ladder(model, obs, steps, restraints=(), start=None, dependent=None, design=False, log=print, device='cpu')

   Fits each step in turn; returns ``[(name, FitResult, hamilton or None)]``.


.. py:function:: main(argv=None, doc=None, **defaults)

   Runs a multipole fit from script defaults plus the command line.

   :returns: Exit status.
   :rtype: int