crystal-builder-step 2022.7.31
A SEAMM plug-in for creating crystals from prototypes, including Strukturbericht designations.
License: BSD-3-Clause
Keywords: SEAMM,plug-in,flowchart,crystal,Strukturbericht,prototype

====================
Crystal Builder Step
====================

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Description
-----------

A SEAMM plug-in for building crystals from prototypes. This plug-in
provides an interface to the `AFLOW Encyclopedia of Crystallographic
Prototypes`_. Users can specify the prototype, elements to place in
the positions, as well as the lattice parameter, creating a crystal
for subsequent editing and building steps and for simulations using
the range of codes supported by SEAMM.

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/crystal_builder_step/index.html

.. _AFLOW Encyclopedia of Crystallographic Prototypes: http://www.aflowlib.org/prototype-encyclopedia/

Features
--------

* 590 crystal prototypes.
* Selection by common prototypes, such as FCC, BCC, and Diamond
* Selection by Strukturbericht designation.
* Searching by number of atomice sites in the prototype.
* Specification of elements for each site in a prototype.
* Specification of cell parameters to override the defaults.

Credits
---------

This package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the `National Science Foundation`_ under
award OAC-1547580 and CHE-2136142.

.. _MolSSI: https://www.molssi.org
.. _`National Science Foundation`: https://www.nsf.gov



=======
History
=======

2020.12.4 (4 December 2020)
---------------------------

* First working release on PyPI.

2021.2.2 (2 February 2021)
--------------------------

* Internal Release

  - Compatible with the enhance version of MolSystem classes.

2021.2.10 (10 February 2021)
----------------------------

* Updated the README file to give a better description.
* Updated the short description in setup.py to work with the new installer.
* Added keywords for better searchability.