Metadata-Version: 2.4
Name: supercell_step
Version: 2026.10.6
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 :: 3.11
Classifier: Programming Language :: Python :: 3.12
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst
Requires-Dist: seamm>=2026.10.3
Requires-Dist: molsystem>=2026.10.6
Provides-Extra: test
Requires-Dist: seamm-exec>=2026.10.5.2; extra == "test"
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: home-page
Dynamic: keywords
Dynamic: license
Dynamic: license-file
Dynamic: platform
Dynamic: provides-extra
Dynamic: requires-dist
Dynamic: summary

==============
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
=======
2026.10.6 -- SEAMM's standard choices for the supercell; bugfixes for bonded systems
    * The supercell can overwrite the current configuration (the default, as before),
      go in a new configuration or in a new system, with SEAMM's standard choices and
      names; the original is left as it was in the latter two. Names are kept by
      default, or the configuration can be named after the supercell, e.g. "2 x 2 x 1
      supercell"; the system name is asked for only when a new system is made.
    * Bugfix: a supercell of a structure with bonds failed (the atoms' row positions
      were taken for their ids), as did one three or more cells long in any direction
      (the bonds of each copy were mapped from the previous copy's).
    * Builds again from its source distribution; requires seamm 2026.10.3 and
      molsystem 2026.10.6, which lowers the symmetry of structures with bonds.

2025.6.25.1 -- Bugfix: fixed crash caused by gradients.
    * The addition of the gradients to the atom data caused a crash when expanding the
      cell. Since it doesn't obviously make sense to expand the gradients, they are
      ignored when building a supercell.

2025.6.25 -- Bugfix: avoid lowering symmetry for P1 systems.

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
