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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
Matplotlib
h5py
A potential energy surface (PES) for a system of interest, which can be called using a Python function (See Documentation).
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

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

Project details

Release history Release notifications | RSS feed

1.3.9

Sep 26, 2024

1.3.8

Sep 26, 2024

1.3.7

Jun 17, 2022

1.3.6

Jan 18, 2022

1.3.5

Jan 12, 2022

1.3.4

Dec 16, 2021

1.3.3

Dec 10, 2021

1.3.2

Nov 23, 2021

1.3.1

Oct 29, 2021

1.3.0

Oct 5, 2021

1.2.3

Sep 28, 2021

1.2.2

Sep 21, 2021

1.2.1

Aug 4, 2021

1.2.0

Jul 1, 2021

1.1.9

Jun 23, 2021

1.1.8

Apr 15, 2021

1.1.7

Mar 4, 2021

1.1.6

Jan 29, 2021

1.1.5

Jan 26, 2021

1.1.4

Jan 12, 2021

1.1.3

Dec 17, 2020

1.1.2

Dec 17, 2020

1.1.1

Dec 16, 2020

1.1.0

Dec 11, 2020

1.0.3

Nov 24, 2020

This version

1.0.2

Nov 10, 2020

1.0.1

Nov 3, 2020

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