Metadata-Version: 2.1
Name: pyvibdmc
Version: 1.1.1
Summary: UNKNOWN
Home-page: http://pyvibdmc.readthedocs.io/
Author: Ryan DiRisio
Author-email: rjdiri@uw.edu
License: MIT
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Requires-Python: >=3.5
Description-Content-Type: text/markdown

PyVibDMC
==============================
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A general purpose diffusion monte carlo code for studying vibrational problems

This package requires the following (all included with anaconda3):

- NumPy

- Matplotlib

- h5py

- A potential energy surface (PES) for a system of interest, which can be called using a Python function 
(See [Documentation](https://pyvibdmc.readthedocs.io/en/latest/potentials.html)).

- Possibly 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 )

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


