Changelog
=========

Development
-----------

  * Use python packaging utilities for distribution


8.1.0
-----

  * ``custom_strings`` now accepts ``+`` for sites that are rotated until they
    fit.
  * ``hash_filenames`` option allows for very long filenames to be shortened
    to hashes. ``always`` will always hash the functionalisation part of the
    filename, and the default ``onerror`` will try to shorten the filename if
    an error is encountered.


8.0.0
-----

  * The symmetry update: Symmetry is used to derive the normals used to align
    functional groups. **Groups may be rotated differently for the same
    structure from version 7.**
  * Groups are rotated simultaneously so they all have the same rotation
    relative to the reference normal.
  * Ability to specify the angles at each specific functionalisation site.
    Use the % in a site replacement string and the letters ``a`` to ``z``
    denote angles of 0 to 360 for each site and ``_`` can be used to create
    empty sites.
  * ``bondsonly`` is the default connectivity scheme.


7.2.0
-----

  * Option to pass the provided bonding information to openbabel for
    UFF atom typing (for use with Materials Studio CIFs). See the ``bondsonly``
    option of ``connectivity``.
  * Output ``.cif`` files include periodic boundary information in the bonds
    so that they appear correctly in materials studio.


7.1.0
-----

  * Functional groups have been cleaned and assigned IUPAC names
  * MEPO-QEq compatibility has been computed for all functional groups
  * ``mepo_only`` option will only load MEPO compatible groups
  * ``list_groups.py`` lists all the groups that have been loaded in the
    current context
  * In the API mepo_compliance is renamed to mepo_compatibility
  * Documentation includes the functional groups
  * 3d fingerprints can be generated by the alignment code


7.0.0
-----
Version 7 is a complete reorganisation of the code with many compatibility
breaking changes. Future development will be based on this codebase.

  * ``fapswitch_`` prefix dropped from all the options.
  * separate scripts for different use cases:

    * ``cliswitch.py`` -- for all combination replacement or interactive use
    * ``fapswitchd.py`` -- start a socket server that accepts functional strings
    * ``webswitch.py`` -- tornado based webapp to demonstrate functionalisation

  * ``functional_groups`` and ``options`` are now in globally accessible modules
  * ``-q`` and ``-v`` cancel each other.
  * ``--silent`` option has been removed, ``-qq`` gives the same effect
  * output text is no longer automatically wrapped
  * Collision detection now properly uses 1/2 sum of vdW radii

  * User defined socket timeout