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
Description: ==========
        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.
        
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
