[mcstas-users] iFit 1.8 released: Phonons/DFT calculation and S(q, w) treatment

[farhi]

 Dear McStas users,

I'm glad to announce the iFit 1.8 release.

iFit can be used to launch McStas simulations and optimisations. See
<http://ifit.mccode.org/McStas.html [1]>.
I also provide powerfull data treatment methods to plot and analyse
McStas data.
This release can also generate powder spectrum from phonon dispersions
estimated from DFT. The whole procedure is fully automatic. Use
sqw_phonons, then sqw_powders. Such powders can then be used to model
any inelastic contribution from a powfer material, in McStas.

 iFit 1.8 contains many bug fixes, but the most important changes are
listed below:

 	* I/O: read ILL Cyclops [2] HBIN and IDL [3] SAV files.
 	* MATH: Iterative deconvolution as _deconv_ method. Better handling of
event data sets, and other improvements.
 	* PHONONS: Major upgrade of _ab-initio_ DFT phonon dispersion [4]
Model, which now supports EMT, GPAW, ABINIT, Elk, Dacapo, NWChem,
QuantumEspresso and VASP when installed.
 	* S(Q,W) TREATMENT [5] scripts to compare MD and measured dynamic
structure factor, compute dynamic range, generalized density of states,
total scattering cross sections, characteristic frequencies, powder
average from 4D S(hkl,w).
 	* MATLAB support: Full compatibility with Matlab releases >= R2014b.

As usual, the release is available as:

 	* SOURCE code for Matlab <http://ifit.mccode.org/Downloads/iFit.zip
[6]>
 	* standalone packages for 64 bit systems:

 	* WINDOW
Installer<http://ifit.mccode.org/Downloads/binary/win64/iFit-1.8-Setup64.exe
[7]>
 	* LINUX
<http://ifit.mccode.org/Downloads/binary/glnx64/ifit-1.8-amd64.deb [8]>,
but you should install package_ ifit-phonons_ to benefit from full
phonons support. See here [9] and below.
 	* MACOSX
<http://ifit.mccode.org/Downloads/binary/mac64/iFit-1.8.app.zip [10]>.
No need to install the MCRInstaller. To force open and pass the missing
signature error, use Ctrl-Click menu, then Open.

 We recommend using a Linux Debian based system (Ubuntu/Debian/Mint...),
which can be a virtual machine, and install with the procedure:

sudo apt-add-repository 'deb http://packages.mccode.org/debian stable
main'
sudo apt-get update
sudo apt-get install ifit-phonons

 which does it all with DFT code support for phonons (ifit,
mcrinstaller, DFT codes, ASE).

Cheers, Emmanuel. 

-- 
FARHI Emmanuel <farhi at ill.fr>
Groupe DS/CS, ILL4/156, Tel (33) 4 76 20 71 35
ILL, Grenoble
 

Links:
------
[1] http://ifit.mccode.org/McStas.html
[2]
https://www.ill.eu/instruments-support/instruments-groups/instruments/cyclops/description/instrument-layout/
[3] https://en.wikipedia.org/wiki/IDL_%28programming_language%29
[4] http://ifit.mccode.org/Models.html#mozTocId990577
[5] http://ifit.mccode.org/Treatment.html
[6] http://ifit.mccode.org/Downloads/iFit.zip
[7] http://ifit.mccode.org/Downloads/binary/win64/iFit-1.8-Setup64.exe
[8] http://ifit.mccode.org/Downloads/binary/glnx64/ifit-1.8-amd64.deb
[9] http://ifit.mccode.org/Models.html#mozTocId183326
[10] http://ifit.mccode.org/Downloads/binary/mac64/iFit-1.8.app.zip
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