dive is a Python package for Bayesian analysis of dipolar EPR (electron paramagnetic resonance) spectroscopy data.
dive is available for Windows, Mac and Linux systems and requires Python 3.8 or later and PyMC 4.0 or later.
As long as dive is in a development state, use the following installation procedure:
If using conda, install the following packages to the environment of your choice:
conda install mkl-service libpython m2w64-toolchain scipy matplotlib pandas
In order to get the newest version of pymc, it is necessary to run
pip install pymc
Unfortunately, the conda-forge version is usually deprecated.
After successful installation of pymc, navigate to the directory that contains the dive source code and run
python setup.py develop
For drawing graphs of the models, you will need python-graphviz, which can be installed with
conda install -c conda-forge python-graphviz
When you use dive in your work, please cite the following publication:
Bayesian Probabilistic Analysis of DEER Spectroscopy Data Using Parametric Distance Distribution Models
Sarah R. Sweger, Stephan Pribitzer, and Stefan Stoll
J. Phys. Chem. A 2020, 124, 30, 6193–6202
doi.org/10.1021/acs.jpca.0c05026
dive is licensed under the MIT License.
Copyright © 2021: Stephan Pribitzer, Sarah Sweger, Stefan Stoll