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Project description
PyVibDMC
A general purpose diffusion monte carlo code for studying vibrational problems
This package requires the following (all included with anaconda3):
-
NumPy
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Matplotlib
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h5py
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A potential energy surface (PES) for a system of interest, which can be called using a Python function (See Documentation).
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Possibly a compiler required for the potential energy surface (the tutorial potential uses gfortran)
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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 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
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