Metadata-Version: 2.1
Name: qcengine
Version: 0.5.2
Summary: A compute wrapper for Quantum Chemistry.
Home-page: https://github.com/MolSSI/QCEngine
Author: Daniel G. A. Smith
Author-email: dgasmith@vt.edu
License: BSD-3C
Description: QCEngine
        ==============================
        [![Travis Build Status](https://travis-ci.org/MolSSI/QCEngine.png)](https://travis-ci.org/MolSSI/QCEngine)
        [![codecov](https://codecov.io/gh/MolSSI/QCEngine/branch/master/graph/badge.svg)](https://codecov.io/gh/MolSSI/QCEngine/branch/master)
        [![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/MolSSI/QCEngine.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/MolSSI/QCEngine/context:python)
        [![Documentation Status](https://readthedocs.org/projects/qcengine/badge/?version=latest)](https://qcengine.readthedocs.io/en/latest/?badge=latest)
        [![Anaconda-Server Badge](https://anaconda.org/molssi/qcengine/badges/version.svg)](https://anaconda.org/molssi/qcengine)
        [![Chat on Slack](https://img.shields.io/badge/chat-on_slack-green.svg?longCache=true&style=flat&logo=slack)](https://join.slack.com/t/qcdb/shared_invite/enQtNDIzNTQ2OTExODk0LWM3OTgxN2ExYTlkMTlkZjA0OTExZDlmNGRlY2M4NWJlNDlkZGQyYWUxOTJmMzc3M2VlYzZjMjgxMDRkYzFmOTE)
        
        
        Quantum chemistry program executor and IO standardizer ([QCSchema](https://github.com/MolSSI/QCSchema)) for quantum chemistry.
        
        Available Compute Programs:
         - [Psi4](http://www.psicode.org)
         - [RDKit](http://rdkit.org)
         - [TorchANI](https://github.com/aiqm/torchani)
        
        Available Procedures:
         - [Geometric](https://github.com/leeping/geomeTRIC)
        
        
        See the [documentation](https://qcengine.readthedocs.io/en/latest/) for more information.
        
        # License
        
        BSD-3C. See the [License File](LICENSE) for more information.
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Description-Content-Type: text/markdown
Provides-Extra: tests
Provides-Extra: docs
