PyVibDMC
A general purpose diffusion monte carlo code for studying vibrational problems
This package requires the following:
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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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Optional: MPI4Py (for multi-node PES evaluation, otherwise uses multiprocessing for multi-core PES evaluation)
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Optional: Tensorflow (for Neural Network PES)
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Tutorial: 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 )
Documentation
Visit the Documentation hosted on ReadTheDocs
Installation
You may view the latest stable release on the Python Package Index.
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 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.
Release files for pyvibdmc 1.3.11
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| pyvibdmc-1.3.11.tar.gz | 16.3 MB | With provenance | Details for pyvibdmc-1.3.11.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| pyvibdmc-1.3.11-py3-none-any.whl | Python 3 | none | any | Details for pyvibdmc-1.3.11-py3-none-any.whl |
Total release size: 32.6 MB
Release files / pyvibdmc-1.3.11.tar.gz
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| Tags | Python 3 |
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