Metadata-Version: 2.1
Name: supercell-step
Version: 2021.2.12
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
Description: ==============
        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://img.shields.io/lgtm/grade/python/g/molssi-seamm/supercell_step.svg?logo=lgtm&logoWidth=18
           :target: https://lgtm.com/projects/g/molssi-seamm/supercell_step/context:python
           :alt: Code Quality
        
        .. image:: https://github.com/molssi-seamm/supercell_step/workflows/Documentation/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 ACI-1547580
        
        .. _MolSSI: https://www.molssi.org
        .. _`National Science Foundation`: https://www.nsf.gov
        
        
        =======
        History
        =======
        
        2021.2.12 (12 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.
        
        2021.2.4 (4 February 2021)
        --------------------------
        
        * Updated for compatibility with the new system classes in MolSystem
          2021.2.2 release.
        
        2020.12.5 (5 December 2020)
        ---------------------------
        
        * 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 cell.s
        
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
