Metadata-Version: 2.1
Name: dftbplus-step
Version: 2021.11.26
Summary: A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.
Home-page: https://github.com/molssi-seamm/dftbplus_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,plug-in,flowchart,quantum,simulation,atomistic,DFTB+,DFTBplus,tight-binding,DFT
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 :: 3.8
Classifier: Programming Language :: Python :: 3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst

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

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

A SEAMM_ plug-in for DFTB+, a fast quantum mechanical simulation code.

This plug-in provides a graphical user interface (GUI) for setting up
simulations using `DFTB+`_ quantum mechanical simulation software
package. DFTB+ does quantum mechanical simulations similar to standard
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.


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

Features
--------

* 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: 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
=======

2020.12.2 (2 December 2020)
---------------------------

* First release  of a working version on PyPI.

2021.2.3 (3 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.


