Metadata-Version: 2.1
Name: dftbplus-step
Version: 2021.2.10
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
Description: ==========
        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.
        
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 :: 3.7
Classifier: Programming Language :: Python :: 3.8
Description-Content-Type: text/x-rst
