The MP_tools package provides solutions for visualisation and analysis of simulated neutron and Xray scattering intensities obtained from atomistic models of crystalline solids, including density functional theory (DFT), molecular dynamics (MD) and phase-field calculations and lattice defect simulations. Its principal asset is fast generation of total, elastic and inelastic neutron and Xray diffuse scattering intensity maps in the momentum-energy space (Q,ω) by non-uniform fast Fourier transform (NUFFT) of distorted crystal lattices. The package offers complementary tools for fast generation of pair distribution functions (PDF) and vibrational density of states (DOS) of the model systems.
Disclaimer
This software and the accompanying documentation, including the contents of this site, are provided in the hope that they will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
Despite life-long experience in neutron and Xray scattering, mistakes and misunderstandings cannot be excluded, neither in the software nor in the accompanying documentation on this site - in any case of doubt, please, contact the author.
Licence
MP_tools are free software: feel free to use it, redistribute it and/or modify it
under the terms of the GNU General Public License. The accompanying documentation including the contents of this site, is subject to the GNU Free Documentation License. The mptools.fr site is subject to copyright: its contents cannot be reproduced (entire or part) without written permission of the author.
Acknowledgements
The MP_tools software makes use of the work of others. For detailed licence info see the /contrib directory in the distribution.
In particular the implementation of non-uniform FFT by A.H. Barnett (Flatiron Institute, NYC, US) has to be mentioned, as it did provide the keystone of the tremendous speed gain in calculations of the scattering functions S(Q) and S(Q,ω).
Last but not least, the most substantial part of external motivation and help with beta-testing of MP_tools is due to my colleagues from the Department of Dielectrics, Institute of Physics, ASCR, Prague.
Author
The MP_tools package is conceived, developed and maintained by Jiri Kulda, instrument group leader emeritus at the Institut Laue-Langevin, Grenoble, France.
If you find this library useful, or it helps you in creating software or publications,
please let me know and acknowledge MP_tools by citing its repository and the corresponding journal papers (to come).
Contact
For any communication concerning MP_tools kindly use, please, the dedicated email address. In particular, be encouraged to help improving MP_tools by contributing questions, comments, suggestions as well as bug reports.
Although the MP_tools code is freely downloadable from its Github depository, it is a good idea for the prospective users to get in contact with me in order to receive information on important bug fixes and new releases in the future.