Metadata-Version: 2.1
Name: supercell-step
Version: 2023.11.5
Summary: A SEAMM plug-in for building supercells of periodic systems.
Home-page: https://github.com/molssi-seamm/supercell_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,plug-in,flowchart,supercell,unitcell,periodic,atomistic
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst
Requires-Dist: seamm

==============
Supercell Step
==============

.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/supercell_step
   :target: https://github.com/molssi-seamm/supercell_step/pulls
   :alt: GitHub pull requests

.. image:: https://github.com/molssi-seamm/supercell_step/workflows/CI/badge.svg
   :target: https://github.com/molssi-seamm/supercell_step/actions
   :alt: Build Status

.. image:: https://codecov.io/gh/molssi-seamm/supercell_step/branch/master/graph/badge.svg
   :target: https://codecov.io/gh/molssi-seamm/supercell_step
   :alt: Code Coverage

.. image:: https://github.com/molssi-seamm/supercell_step/workflows/CodeQL/badge.svg
   :target: https://github.com/molssi-seamm/supercell_step/security/code-scanning
   :alt: Code Quality

.. image:: https://github.com/molssi-seamm/supercell_step/workflows/Release/badge.svg
   :target: https://molssi-seamm.github.io/supercell_step/index.html
   :alt: Documentation Status

.. image:: https://pyup.io/repos/github/molssi-seamm/supercell_step/shield.svg
   :target: https://pyup.io/repos/github/molssi-seamm/supercell_step/
   :alt: Updates for Dependencies

.. image:: https://img.shields.io/pypi/v/supercell_step.svg
   :target: https://pypi.python.org/pypi/supercell_step
   :alt: PyPi VERSION

A SEAMM plug-in for building supercells of periodic systems.

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

Features
--------

* Currently only accepts na, nb, and nc, the numbers of cells in the
  three directions.
* To do:

  - Create a supercell with a minimum dimension, e.g. 10 Å.
  - Create orthorhombic cells from hexagonal ones.
  - Build using the primitive cell rather than conventional.

Acknowledgements
----------------

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
=======
2023.11.5 -- Updated to handle symmetry in systems

2021.2.12 --
    * 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.

2021.2.4 --
    * Updated for compatibility with the new system classes in MolSystem
      2021.2.2 release.

2020.12.5 -- 
    * Added support for non-orthorhombic cells.
    * Updated to be compatible with the new system classes in MolSystem.
    * Internal: switching CI from TravisCI to GitHub Actions, and in the
      process moving documentation from ReadTheDocs to GitHub Pages where
      it is consolidated with the main SEAMM documentation.

0.9.1 -- 20 June 2020
    * Bugfix: Was not properly copying charges to the new system.

0.9 -- 18 June 2020
    * First release on PyPI.
    * Working but only for orthorhombic cells
