Graph transformation and reduction in Python
Project description
PyGT : Graph transformation and reduction in Python
Tom Swinburne, CNRS-CINaM, swinburne at cinam.univ-mrs.fr
Deepti Kannan, U Cambridge
v0.2.0 :copyright: TD Swinburne and D Kannan 2020
Beta version of code used in the following papers : T.D. Swinburne and D.J. Wales, Defining, Calculating, and Converging Observables of a Kinetic Transition Network, J. Chemical Theory and Computation (2020), link
T.D. Swinburne, D. Kannan, D.J. Sharpe and D.J. Wales, Rare Events and First Passage Time Statistics From the Energy Landscape, Submitted to J. Chemical Physics (2020)
More functionality will be added soon.
Documentation and online examples
-
Please see full documentation at readthedocs
Recommended installation with pip
- We recommend using a
virtualenv
with e.g. conda-
conda create --name PyGTenv python=3.5
conda activate PyGTenv
- One can then safely install PyGT using
pip
with
pip install PyGT
Run the examples locally
- Install jupyter notebook if required, inside the same
virtualenv
conda install -c conda-forge notebook
- Open the example notebook
cd examples
jupyter-notebook basic_functions.ipynb
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