Metadata-Version: 2.1
Name: PyGT
Version: 0.3.0
Summary: Graph transformation and reduction in Python
Home-page: https://github.com/tomswinburne/PyGT
Author: TD Swinburne
Author-email: swinburne@cinam.univ-mrs.fr
License: UNKNOWN
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](https://doi.org/10.1021/acs.jctc.9b01211)
        
        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
        
         - Example notebooks can be run online with binder: [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/tomswinburne/PyGT/master?filepath=examples%2Fbasic_functions.ipynb)
        
         - Please see full documentation at [readthedocs](https://pygt.readthedocs.io)
        
        
        
        ## Recommended installation with pip
        - We recommend using a `virtualenv` with e.g. [conda](https://docs.conda.io/en/latest/miniconda.html)-
        ```
        	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](https://jupyter.org/install) notebook if required, inside the same `virtualenv`
        ```
        	conda install -c conda-forge notebook
        ```
        - Open the example notebook
        ```
          cd examples
          jupyter-notebook basic_functions.ipynb
        ```
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
