Metadata-Version: 2.1
Name: dftbplus-step
Version: 2021.2.3
Summary: dftbplus_step
Home-page: https://github.com/molssi-seamm/dftbplus_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: dftbplus_step
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Development Status :: 2 - Pre-Alpha
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 :: 3.7
Classifier: Programming Language :: Python :: 3.8
Description-Content-Type: text/x-rst
Requires-Dist: seamm

==========
DFTB+ Step
==========

| |pull| |CI| |docs| |coverage| |lgtm| |PyUp|
| |Release| |PyPi|

A plug-in for DFTB+ in a SEAMM flowchart

* Free software: BSD-3-Clause
* Developer Documentation: https://dftbplus-step.readthedocs.io
* User Documentation: https://molssi-seamm.github.io

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

.. |CI| image:: https://github.com/molssi-seamm/dftbplus_step/workflows/CI/badge.svg
   :target: https://github.com/molssi-seamm/dftbplus_step/actions?query=workflow%3ACI
   :alt: CI status

.. |docs| image:: https://readthedocs.org/projects/dftbplus-step/badge/?version=latest
   :target: https://dftbplus-step.readthedocs.io/en/latest/?badge=latest
   :alt: Documentation Status

.. |coverage| image:: https://codecov.io/gh/molssi-seamm/dftbplus_step/branch/master/graph/badge.svg
   :target: https://codecov.io/gh/molssi-seamm/dftbplus_step
   :alt: Code coverage

.. |lgtm| image:: https://img.shields.io/lgtm/grade/python/g/molssi-seamm/dftbplus_step.svg?logo=lgtm&logoWidth=18
   :target: https://lgtm.com/projects/g/molssi-seamm/dftbplus_step/context:python
   :alt: Code Quality

.. |PyUp| image:: https://pyup.io/repos/github/molssi-seamm/dftbplus_step/shield.svg
   :target: https://pyup.io/repos/github/molssi-seamm/dftbplus_step/
   :alt: Updates for requirements

.. |Release| image:: https://github.com/molssi-seamm/dftbplus_step/workflows/Release/badge.svg
   :target: https://github.com/molssi-seamm/dftbplus_step/actions?query=workflow%3ARelease
   :alt: CI status for releases

.. |PyPi| image:: https://img.shields.io/pypi/v/dftbplus_step.svg
   :target: https://pypi.python.org/pypi/dftbplus_step
   :alt: Release version

Features
--------

This plug-in to the `SEAMM environment`_ provides an interface to the
`DFTB+`_ quantum mechanical simulation software package. DFTB+ lets
you do quantum mechanical simulations similar to density functional
theory (DFT)  for molecules, crystals and materials. The simulations
are carried out in an approximate way using the **D**\ ensity
**F**\ unctional based **T**\ ight **B**\ inding method (DFTB), which
is typically about two orders of magnitude faster than traditonal DFT.

This plug-in currently supports

* The selection and use of any of the parameter sets found at the
  `DFTB website`_.
* Single-point energy calculations
* Structural (geometry) optimization

At the moment the plug-in only handles molecular (non-periodic)
systems. Periodic systems will be added in an upcoming release.

.. _SEAMM environment: https://github.com/molssi-seamm
.. _DFTB+: https://dftbplus.org
.. _DFTB website: https://dftb.org

Credits
---------

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

Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the National Science Foundation under
award ACI-1547580

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


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

0.1 (2020-11-19)
------------------

* First release on PyPI.


