Metadata-Version: 2.1
Name: pyvibdmc
Version: 1.3.10
Summary: UNKNOWN
Home-page: http://pyvibdmc.readthedocs.io/
Author: Ryan DiRisio
Author-email: rjdiri@uw.edu
License: MIT
Description: PyVibDMC
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        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 Fenris Lu (beta tester), Mark Boyer (coding conversations), and my advisor, Anne McCoy.
        
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Requires-Python: >=3.5
Description-Content-Type: text/markdown
