shnitsel.core.ase
=================

.. py:module:: shnitsel.core.ase


Functions
---------

.. autoapisummary::

   shnitsel.core.ase._prepare_for_write
   shnitsel.core.ase.write_ase
   shnitsel.core.ase.read_ase


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

.. py:function:: _prepare_for_write(frames)

.. py:function:: write_ase(frames, db_path, kind, keys = None, preprocess = True)

.. py:function:: read_ase(db_path, kind)

   Reads an ASE DB containing data in the SPaiNN or SchNet format

   :param db_path: Path to the database
   :param kind: Must be one of 'spainn' or 'schnet'; determines interpretation of array shapes

   :rtype: An `xr.Dataset` of frames

   :raises ValueError: If `kind` is not one of 'spainn' or 'schnet'
   :raises FileNotFoundError: If `db_path` is not a file