Metadata-Version: 1.1
Name: srbogrid
Version: 0.1.1
Summary: Package for calculating space-reduced bond-order grids for diatomics
Home-page: https://github.com/lmmentel/srbogrid
Author: Lukasz Mentel
Author-email: lmmentel@gmail.com
License: UNKNOWN
Description: # srbogrid - Space-Reduced Bond Order Grid
        
        This module calculates the Space-Reduced Bond Order grids for optimal
        configuration space sampling of the potenial energy curves for diatomics.
        
        The code is based on the work described in: Rampino, S. (2016). Configuration-Space Sampling in Potential Energy Surface Fitting: A Space-Reduced Bond-Order Grid Approach. The Journal of Physical Chemistry A, 120(27), 4683–4692. [doi: 10.1021/acs.jpca.5b10018](http://doi.org/10.1021/acs.jpca.5b10018)
        
        ## Tutorial
        
        A short tutorial is available
        [here](http://nbviewer.jupyter.org/github/lmmentel/srbogrid/blob/master/notebooks/tutorial.ipynb) as a jupyter notebook.
        
Platform: UNKNOWN
Classifier: Environment :: Console
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
