CCPNC

Ab-initio Nuclear Magnetic Resonance File Format

The purpose of this file format is to provide a complete archival and data processing format for the results of first principles calculation of NMR parameters.

You can read the draft specification here magres-format.pdf (updated 3rd Feb 2014)

Feedback to Jonathan Yates (University of Oxford) jonathan.yates - at- materials.ox.ac.uk

Codes that support the file format

Currently the following ab-initio codes output computed magnetic resonance properties in the defined format:

Do you maintain an ab-initio code that computes magnetic resonance properties? Have you added output in this format? We'd love to hear!

Currently the following programs can take the format as input:

Python module

There is a Python module, including a parser, a library of useful magnetic resonance constants, and a converter from the old CASTEP magres file format available at https://github.com/tfgg/magres-format. Documentation is available here.