gflownet.utils.crystals.pyxtal_cache
====================================

.. py:module:: gflownet.utils.crystals.pyxtal_cache


Functions
---------

.. autoapisummary::

   gflownet.utils.crystals.pyxtal_cache.get_space_group
   gflownet.utils.crystals.pyxtal_cache.space_group_check_compatible
   gflownet.utils.crystals.pyxtal_cache.space_group_lowest_free_wp_multiplicity
   gflownet.utils.crystals.pyxtal_cache.space_group_wyckoff_gcd


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

.. py:function:: get_space_group(group_index)

   Returns a PyxTal Group object representing a crystal space group

   This methods includes a lazy caching mechanism since the instantiation of
   a pyxtal.symmetry.Group object is expensive.

   :param group_index: Index (starting at 1) of the space group
   :type group_index: int

   :returns: *pyxtal.symmetry.Group* -- Requested space group


.. py:function:: space_group_check_compatible(group_index, composition)

   Determines if a given atom composition is compatible with a space group

   This methods internally relies on pyxtal.symmetry.Group.check_compatible()
   to determine if a composition and a space group are compatible but this
   method includes a caching mechanism since the call to check_compatible()
   is expensive.

   :param group_index: Index (starting at 1) of the space group
   :type group_index: int
   :param composition: Atom composition. Each element in the list corresponds to the number
                       of atoms of a distinct element in the crystal conventional cell
   :type composition: list of ints

   :returns: **is_compatible** (*bool*) -- True if the composition and space group are compatible. False
             otherwise.


.. py:function:: space_group_lowest_free_wp_multiplicity(group_index)

   Returns the multiplicity of a space group's most specific free WP.

   This methods includes a lazy caching mechanism since the call to PyXtal
   methods to determine if a Wyckoff position is fixed or free is expensive.

   :param group_index: Index (starting at 1) of the space group
   :type group_index: int

   :returns: **multiplicity** (*int*) -- Multiplicity of the most specific free wyckoff position.


.. py:function:: space_group_wyckoff_gcd(group_index)

   Returns the greatest common divisor of a space group's Wyckoff positions

   This methods includes a lazy caching mechanism.

   :param group_index: Index (starting at 1) of the space group
   :type group_index: int

   :returns: **gcd** (*int*) -- Greatest common divisor of the group's wyckoff position.