Metadata-Version: 2.1
Name: pibronic
Version: 0.2.0.dev1
Summary: Quantum Mechanical Computational Package
Home-page: https://github.com/ngraymon/pibronic
Author: Neil Raymond
Author-email: neil.raymond@uwaterloo.ca
License: MIT
Description: Pibronic
        ========
        
        |PyPI| |Travis| |Coverage Status| |arXiv Link| |DOI Link| ----
        
        A python package that handles the creation of vibronic models using
        ACESII and VIBRON as well as the calculation of thermodynamic properties
        using those vibronic models.
        
        The package provides an implementation of a PIMC method that calculates
        thermodynamic properties of quantum mechanical systems described by
        vibronic models (Hamiltonians in the diabatic representation).
        
        It includes scripts to generate vibronic models using the computational
        packages ACESII and VIBRON.
        
        Additional scripts are provided for: - submitting and managing jobs in a
        server environment running SLURM. - collating and processing output from
        the PIMC calculations - plotting the processed data
        
        --------------
        
        Currently undergoing refactoring, specifically file I/O and
        fileStructure Ancillary code will be uploading in the near future The
        main PIMC simulation code is provided in minimal.py
        
        In Progress: - plotting code and analysis code - increasing coverage of
        tests - third pass on posprocessing - inject file\_name and
        file\_structure into older modules
        
        To do list: - refresh jackknife - refresh server code - write basic
        tests of server code - Create discrete numerical test case to verify
        jackknife output - prune vibronic\_model\_io - integrate FileStructure
        with electronic\_structure - clean up server job submission scripts
        
        Long term goals: - clean up jackknife - provide model systems - generate
        test date for fixed rng seeds - appveyor?
        
        +----------+
        | Thanks   |
        +----------+
        
        This package wouldn't have been possible without the help of `Dmitri
        Iouchtchenko <https://github.com/0>`__
        
        .. |PyPI| image:: https://img.shields.io/pypi/v/pibronic.svg
           :target: https://pypi.org/project/pibronic/
        .. |Travis| image:: https://img.shields.io/travis/ngraymon/Pibronic.svg
           :target: https://travis-ci.org/ngraymon/Pibronic
        .. |Coverage Status| image:: https://codecov.io/gh/ngraymon/Pibronic/branch/master/graph/badge.svg
           :target: https://codecov.io/gh/ngraymon/Pibronic
        .. |arXiv Link| image:: https://img.shields.io/badge/arXiv%3A-1805.05971-blue.svg
           :target: https://arxiv.org/abs/1805.05971
        .. |DOI Link| image:: https://img.shields.io/badge/DOI-10.1063%2F1.5025058-blue.svg
           :target: https://aip.scitation.org/doi/10.1063/1.5025058
        
Keywords: path_integral_monte_carlo quantum_mechanics chemistry vibronic
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Requires-Python: ~=3.6
Provides-Extra: dev
Provides-Extra: test
