Metadata-Version: 2.1
Name: basis-set-exchange
Version: 0.5.5
Summary: The Quantum Chemistry Basis Set Exchange
Home-page: https://github.com/MolSSI-BSE/basis_set_exchange
Author: The Molecular Sciences Software Institute
Author-email: bpp4@vt.edu
License: BSD-3C
Description: [![Build Status](https://travis-ci.org/MolSSI-BSE/basis_set_exchange.svg?branch=master)](https://travis-ci.org/MolSSI-BSE/basis_set_exchange)
        [![codecov](https://codecov.io/gh/MolSSI-BSE/basis_set_exchange/branch/master/graph/badge.svg)](https://codecov.io/gh/MolSSI-BSE/basis_set_exchange)
        [![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/MolSSI-BSE/basis_set_exchange.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/MolSSI-BSE/basis_set_exchange/context:python)
        [![PyPI version](https://img.shields.io/pypi/v/basis_set_exchange.svg)](https://pypi.org/project/basis_set_exchange/)
        
        **Warning - This project is still under heavy development.**
        
        ## Overview
        
        This project is a library containing basis sets for use in quantum
        chemistry calculations.  In addition, this library has functionality
        for manipulation of basis set data.
        
        The goal of this project is to create a consistent, thoroughly curated
        database of basis sets, and to provide a standard nomenclature for
        quantum chemistry.
        
        The data contained within this library is being thoroughly evaluated
        and checked against relevant literature, software implementations, and
        other databases when available. The original data from the PNNL Basis
        Set Exchange is also available.
        
        This library is used to form the backend of the new Basis Set Exchange
        website.
        
        This project is a collaboration between the Molecular Sciences Software
        Institute (http://www.molssi.org) and the Environmental Molecular Sciences
        Laboratory (https://www.emsl.pnl.gov)
        
        ## Documentation
        
        Full user and developer documentation can be found at
        https://molssi-bse.github.io/basis_set_exchange
        
        An overview of the project and its design is also available at
        https://molssi-bse.github.io/basis_set_exchange/project_doc.html
        
        ## Command line interface
        
        This library also includes a command line interface.
        See https://molssi-bse.github.io/basis_set_exchange/bse_cli.html for how to use it.
        
        ## Installation
        This project can be installed via pip/PyPI.
        ```
        pip install basis_set_exchange
        ```
        
        If checking out from github, you can do a local install of the Python
        directory,
        ```
        pip install -e .
        ```
        
        ## Testing
        
        Tests can be run using `py.test -v` once installed. Thorough (but very
        long) tests can be run with `py.test --runslow`.
        
        ## Examples
        ```
        import basis_set_exchange as bse
        
        # Obtain the STO-3G basis set in nwchem format (as a string) for hydrogen and carbon
        bse.get_basis('STO-3G', elements=[1,6], fmt='nwchem')
        
        # Obtain the references for the above
        bse.get_references('STO-3G', elements=[1,6], fmt='txt')
        ```
        
        For more documentation, see https://molssi-bse.github.io/basis_set_exchange
        
        
        ## Command line
        
        Same as above, but using the command line
        
        ``$ bse bse get-basis sto-3g nwchem --elements=1,6``
        
        ``$ bse get-refs sto-3g txt --elements=1,6``
        
        ## License
        
        This project is released under the BSE 3-Clause license. See LICENSE for details.
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Description-Content-Type: text/markdown
Provides-Extra: tests
Provides-Extra: docs
