Skip to main content

Package for calculating space-reduced bond-order grids for diatomics

Project 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](

## Tutorial

A short tutorial is available [here]( as a jupyter notebook.

Project details

Release history Release notifications

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for srbogrid, version 0.1.1
Filename, size File type Python version Upload date Hashes
Filename, size srbogrid-0.1.1-py3-none-any.whl (5.1 kB) File type Wheel Python version py3 Upload date Hashes View hashes
Filename, size srbogrid-0.1.1.tar.gz (3.3 kB) File type Source Python version None Upload date Hashes View hashes

Supported by

Elastic Elastic Search Pingdom Pingdom Monitoring Google Google BigQuery Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN DigiCert DigiCert EV certificate StatusPage StatusPage Status page