Metadata-Version: 2.1
Name: pyvibdmc
Version: 1.2.2
Summary: UNKNOWN
Home-page: http://pyvibdmc.readthedocs.io/
Author: Ryan DiRisio
Author-email: rjdiri@uw.edu
License: MIT
Description: PyVibDMC
        ==============================
        [//]: # (Badges)
        [![codecov](https://codecov.io/gh/rjdirisio/PyVibDMC/branch/master/graph/badge.svg)](https://codecov.io/gh/rjdirisio/PyVibDMC/branch/master)
        ![pytest](https://github.com/rjdirisio/pyvibdmc/workflows/CI_pytest/badge.svg)
        [![DOI](https://zenodo.org/badge/281503719.svg)](https://zenodo.org/badge/latestdoi/281503719)
        
        
        A general purpose diffusion monte carlo code for studying vibrational problems
        
        This package requires the following:
        
        - NumPy
        
        - Matplotlib
        
        - h5py
        
        - A potential energy surface (PES) for a system of interest, which can be called using a Python function 
        (See Documentation).
        
        - Optional: MPI4Py (for multi-node PES evaluation, otherwise uses multiprocessing for multi-core PES evaluation)
          
        - Optional: Tensorflow (for Neural Network PES)
        
        - Tutorial: A compiler required for the potential energy surface (the tutorial potential uses gfortran)
        
        - Tutorial: make (on Linux systems, this is usually installed via the 'build-essential' or 'Development Tools' packages )
        
        ### Documentation
        
        Visit the Documentation hosted on [ReadTheDocs](https://pyvibdmc.readthedocs.io/en/latest/)
        
        ### Installation
        
        You may view the latest stable release on the [Python Package Index](https://pypi.org/project/pyvibdmc/).
        
        You may install it through `pip`:
        
        `pip install pyvibdmc`
        
        
        ### Contributing
        
        Features should be developed on branches. To create and switch to a branch, use the command
        
        `git checkout -b new_branch_name`
        
        To switch to an existing branch, use
        
        `git checkout branch_name`
        
        
        ### Copyright
        
        Copyright (c) 2020, Ryan DiRisio
        
        
        #### Acknowledgements
         
        Project based on the 
        [Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.3.
        
        Thank you to the entire McCoy group for helping me talk through this code, with special acknowledgements to Mark Boyer and my advisor Anne McCoy
        
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Requires-Python: >=3.5
Description-Content-Type: text/markdown
