for a Ubuntu/xenial (16.04)/Mint 16-17 system:% cd /etc/apt/sources.list.d
% sudo wget http://packages.mccode.org/debian/mccode.list % sudo apt-get update
for a Ubuntu/bionic (18.04)/Debian Buster/Sid (9-10)/Mint 18-19 system:% cd /etc/apt/sources.list.d
% sudo wget http://packages.mccode.org/debian/mccode-xenial.list % sudo apt-get update
All packages from the software repository are then available from e.g. Synaptic, Aptitude, Ubuntu Software Center, and basically all 'apt' clients.% cd /etc/apt/sources.list.d
% sudo wget http://packages.mccode.org/debian/mccode-bionic.list % sudo apt-get update
Alternatively, you can also download manually each Debian package from:% sudo apt-get install <package_name>
http://packages.mccode.org/debian/dists/stable/main/Some packages rely on others, and you might need to resolve all dependencies yourself. This is automatically done by Apt-clients and GDebi.
http://packages.mccode.org/debian/dists/trusty/main/binary-amd64
http://packages.mccode.org/debian/dists/xenial/main/binary-amd64
http://packages.mccode.org/debian/dists/bionic/main/binary-amd64
or# sudo dpkg -i <package_name-version.deb>
NOTE: Many Debian packages have been created with the excellent Debreate.# gksudo gdebi-gtk <package_name-version.deb>
# sudo gdebi <package_name-version.deb>
RPM-based distributions may use alien for package
conversion. However, we provide a few RPM packages.
cd /etc/yum.repos.d
sudo wget http://packages.mccode.org/rpm/mccode.repo
sudo yum update
sudo yum install epel-release
sudo yum update
cd /etc/yum.repos.d
sudo nano maxiv.repo
[maxiv]
name = Max IV CentOS - $basearch
baseurl = http://pubrepo.maxiv.lu.se/rpm/el7/$basearch
enabled = 1
skip_if_unavailable=1
gpgcheck=0
sslverify=0
Then type a 'yum update' and install packages.
The MAX IV RPM repository URL are at:
Other repositories may be added, such as GhettoForge
(GF), IUS.
Package Name |
In short |
Description |
abinit [ 7.10.5 amd64 trusty ] [ 8.2.3 amd64 trusty ] [ 8.2.3 amd64 xenial ] abinit-psp [ 2 all ] abinit-psp-jth (pawxml) [ 1.0 all ] abinit-psp-gbrv (paw) [ 1.5 all ] |
ABINIT and pseudo potentials http://www.abinit.org/ |
ABINIT package for electronic structure
calculations. Compiled with OpenMPI, OpenMP, and msym = 10368 to allow 6x6x6 supercells. This psp package contains a full set of pseudopotentials, as gathered by ASE. The installation location of pseudo potentials is in /usr/share/abinit/psp X. Gonze et al, Computer Physics Communications 180, 2582-2615 (2009). We recommend that you install the abinit-psp-jth, abinit-psp-gbrv and abinit-psp pseudo potentials. |
adxv [ 1.9.14 amd64 ] |
A program to display X-Ray diffraction images https://www.scripps.edu/tainer/arvai/adxv.html |
Adxv can be used to display and analyze 2-D
area detector data. It is optimized to display X-Ray
crystallography diffraction images. The data may be
displayed as a 1-D cross section, 2-D image or 3-D surface.
Sequential images may be displayed as an animation. The
magnification, contrast and color mapping are adjustable.
Displayed data may be saved in a variety of formats
including ASCII, SMV/IMG, TIFF, JPEG and Postscript. Many common detector and data formats are recognized, including: ADSC Mar ccd Mar image plate (old and new format) Raxis II & IV Crystallographic Binary Format (CBF) XDS .pck files European Data Format (EDF) Numerical Python (NUMPY) Hierarchical Data Format (HDF5) Tagged Image File Format (TIFF) Raw binary integer and floating point data Adxv is freely available to everyone. There is no registration, license or fee required to use it. |
bigdft [ 1.8.0 amd64 trusty ] |
BigDFT is a DFT massively parallel electronic
structure code http://bigdft.org/ |
BigDFT is a DFT massively parallel electronic
structure code (GPL license) using a wavelet basis set.
Wavelets form a real space basis set distributed on an
adaptive mesh (two levels of resolution in our
implementation). GTH or HGH pseudopotentials are used to
remove the core electrons. Thanks to our Poisson solver
based on a Green function formalism, periodic systems,
surfaces and isolated systems can be simulated with the
proper boundary conditions. Pseudo potentials are included in the package. Tutorials and Manuals are in /usr/share/doc/bigdft. On a multicore machine (SMP) you do not need MPI, as OpenMP will use available CPU's. Just launch 'bigdft', not 'mpirun -np N bigdft'. L. Genovese et al, J. Chem Phys 129 014109 (2008) This package is built with OpenMPI and OpenMP support. |
bornagain [ 0.9.1 amd64 ] [ 1.3.0 amd64 ] |
BornAgain - Simulate and fit neutron and
x-ray scattering at grazing incidence (GISANS and GISAXS) http://apps.jcns.fz-juelich.de/BornAgain by C. Durniak, G. Pospelov, W. Van Herck, J. Wuttke License: GPL3 |
BornAgain is a free software package to
simulate and fit small-angle scattering at grazing incidence
(GISAS). It supports analysis of both X-ray (GISAXS) and
neutron (GISANS) data. Its name, BornAgain, indicates the
central role of the distorted-wave Born approximation (DWBA)
in the physical description of the scattering process. The
software provides a generic framework for modeling
multilayer samples with smooth or rough interfaces and with
various types of embedded nanoparticles. The installation location is /usr/local/BornAgain |
chimera [ 1.15 amd64 ] |
Molecular Modeler https://www.cgl.ucsf.edu/chimera/ License: UCSF |
UCSF Chimera is a program for the interactive
visualization
and analysis of molecular structures and related data,
including density maps, trajectories, and sequence
alignments.
It is available free of charge for noncommercial use. Install location is /opt/UCSF We encourage Chimera users to try ChimeraX for much better performance with large structures, as well as other major advantages and completely new features. Chimera is no longer under active development. |
cif2hkl [ 1.2_amd64 ] |
Convert crystallographic CIF/CFL/SHX/PCR to
HKL F2 for McStas/McXtrace by E. Farhi License: EUPL |
Read a CIF/CFL/SHX/PCR crystallographic
description and generates a HKL F^2 reflection list. Such
files can then be used by e.g. the Mcstas components
PowderN, Single_crystal and isotropic_Sqw. * CrysFML by Juan Rodriguez-Carvajal and Javier Gonzalez-Platas, ILL and ULL, Tenerife, Spain (LGPL 3.0) * Commission on Crystallographic Computing, IUCr Newsletter No.1, pp 50-58, January 2003 * McStas: K. Lefmann and K. Nielsen, Neutron News 10, 20, (1999) ; P. Willendrup, E. Farhi and K. Lefmann, Physica B, 350 (2004) 735. To use the software, launch 'cif2hkl' from a Terminal. Installation is in /usr/local/cif2hkl A web service also exists at <http://barns.ill.fr/cif2hkl.html> |
cp2k [ 4.1 amd64 trusty xenial ] Warning: We recommend you also upgrade the cp2k-data with the release 4.1 from here. |
Ab Initio Molecular Dynamics by CP2K developers group https://www.cp2k.org/ License: GPL 2 |
CP2K is a quantum chemistry and solid state
physics software package that can perform atomistic
simulations of solid state, liquid, molecular, periodic,
material, crystal, and biological systems. CP2K provides a
general framework for different modeling methods such as DFT
using the mixed Gaussian and plane waves approaches GPW and
GAPW. Supported theory levels include DFTB, LDA, GGA, MP2,
RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …),
and classical force fields (AMBER, CHARMM, …). CP2K can do
simulations of molecular dynamics, metadynamics, Monte
Carlo, Ehrenfest dynamics, vibrational analysis, core level
spectroscopy, energy minimization, and transition state
optimization using NEB or dimer method. https://www.cp2k.org/ This debian distribution is built with Scalapack, Blacs, openMPI. |
dacapo [ 2.7 amd64 ] pseudo-potentials [ 2 all ] |
Plane-wave ultra-soft pseudopotential code. by DTU Fysik, Copenhagen License: GPL2 https://wiki.fysik.dtu.dk/dacapo/ |
Dacapo is a total energy program based on
density functional theory. It uses a plane wave basis for
the valence electronic states and describes the
core-electron interactions with Vanderbilt ultrasoft
pseudo-potentials. To use the software, use dacapo_serial.run or through ASE (apt://python-ase). B. Hammer et al, Phys.Rev. B 59, 7413 (1999). |
dave [ 2.3 amd64 ] |
DAVE - Data Analysis and Visualization
Environment (neutron scattering) http://www.ncnr.nist.gov/dave/ by Richard Azuah, NIST License: NIST |
DAVE is an integrated environment for the
reduction, visualization and analysis of inelastic neutron
scattering data. It is built using IDL (Interactive Data
Language) from ITT Visual Information Solutions,* which is a
cross-platform application development tool with built-in
graphics. All efforts have been made to ensure that DAVE is
supported on Linux, Windows and MacOS X. It is available at
no cost to users in two forms. The first is as a binary
executable with an embedded IDL runtime license which can be
used by anyone running on any of the three supported
operating systems. In addition, for those who have an IDL
development license, the complete source code for DAVE is
also available. The main objective of DAVE is to provide a user friendly tool for scientists involved in neutron scattering research to quickly reduce, visualize and interpret their data. Currently, much progress has been made towards achieving this goal even though a lot still remains to be done. Support for several neutron scattering spectrometers at NCNR and PSI is included. DAVE: A comprehensive software suite for the reduction, visualization, and analysis of low energy neutron spectroscopic data, R.T. Azuah, L.R. Kneller, Y. Qiu, P.L.W. Tregenna-Piggott, C.M. Brown, J.R.D. Copley, and R.M. Dimeo, J. Res. Natl. Inst. Stan. Technol. 114, 341 (2009). The installation location is /usr/local/dave |
dlpoly [ 1.10 amd64 xenial ] |
General purpose (parallel and serial)
molecular dynamics simulation package https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx by W. Smith, T.R. Forester and I.T. Todorov License: STFC |
DL_POLY_Classic is a general purpose
(parallel and serial) molecular dynamics simulation package
derived from the package formerly known as DL_POLY_2
(Version 20) which was originally written by W. Smith and
T.R. Forester at Daresbury Laboratory to support the CCP5
project `Computer Simulation of Condensed Phases'. Users of the package are referred to the User Manual supplied. This is the OpenMPI version. The 'gopoly' command will launch DL_POLY with 4 cores, or use 'mpirun -np NP DL_POLY.X'. The dl-gui command will launch a GUI. Data files (examples) are in /usr/share/dlpoly/data and documentation in /usr/share/doc/dlpoly |
eiger2cbf [ 160415 amd64 ] |
Converts HDF5 files from EIGER detectors to miniCBF format,
with Bitshuffle-LZ4 compression https://github.com/biochem-fan/eiger2cbf |
eiger2cbf is a simple program that converts
diffraction images from EIGER in the HDF5 format to the
miniCBF format. This program is intended to be used with
MOSFLM. You do not need this program to process images with
DIALS; DIALS can process HDF5 images directly (DIALS 1.2.0,
which comes with CCP4 7.0.13). |
elk-lapw [ 4.3.6 amd64 trusty ] [ 4.3.6 amd64 xenial [ 6.2.8 bionic ] |
All-Electron Density-Functional Electronic
Structure Code http://elk.sourceforge.net/ License: GPL3 WARNING: the efficiency is good with either OpenMP OR OpenMPI, not both. Use commands:
|
All-Electron Density-Functional Electronic
Structure Code Elk is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code. By not including pseudo-potentials, Elk can provide very reliable high-precision results and works for every chemical element. Features include: * FP-LAPW basis with local-orbitals * APW radial derivative matching to arbitrary orders at muffin-tin surface (super-LAPW, etc.) * Arbitrary number of local-orbitals allowed (all core states can be made valence for example) * Total energies resolved into components * LSDA and GGA functionals available * Isolated molecules or periodic systems * Core states treated with the radial Dirac equation Elk is parallelized via OpenMP and MPI. Using OpenBLAS. This version has been compiled with elk/src/modmain.f90:289 maxsymcrys=10368 to handle 6x6x6 supercells. |
flatcone [ 13.11 amd64 ] |
Flatcone data treatment for neutron
scattering triple-axis spectrometers http://www.ill.fr/tas by Paul Steffens <steffens@ill.eu> License: GPL3 |
This application handles flat-cone data from
IN20/IN14 TAS spectrometers at the ILL. To start the flatcone, type 'plotmultiple file' at the prompt. Any Matlab expression/command can, also be entered. The installation location is /usr/local/flatcone, which contains 'doc' and 'examples' The main command for using FlatCone is 'plotmultiple'. To use this software, you need to install the Matlab Compiler Runtime in /opt/MATLAB, so that you should have a directory /opt/MATLAB/MATLAB_Compiler_Runtime/v713/. If you install the MCR in an other location, assign the MCRROOT env variable to its location. Refer to <http://www.ill.fr/tas> for on-line documentation. Matlab is a registered trademark of The Mathworks Inc. |
frida [ 2.1.8 amd64 ] |
Frida - Fast reliable interactive data
analysis (neutron scattering) http://apps.jcns.fz-juelich.de/doku/frida/start by Joachim Wuttke <j.wuttke@fz-juelich.de> License: GPL3 |
Frida (Fast reliable interactive data
analysis) is a versatile data analysis program with special
routines for inelastic neutron scattering. It has been written for the analysis of inelastic neutron scattering data, and it contains highly specialized routines for this purpose. Its data model, however, is abstract and generic so that Frida can be applied to whatever data of the form y(x,z0,z1,...). Frida's main capabilities are: Import/export tabular data from/to various formats. Reorganize, bin, sort, clone data. Perform mathematical operations on the data. Automatically document all data manipulations. Fit the data with user-defined functions. Plot data and functions, generating publication-grade PostScript graphics. Besides, Frida is also a powerful pocket calculator. Frida is operated through a command-line interface. Commands are cryptic. Everything is designed to offer a maximum of computational power and flexibility for a minimum of typing. Learning Frida is not easy, but rewarding. Some example data files and documentation is available in /usr/local/share/frida |
fullprof [ 13.10 amd64 ] |
FullProf - Crystallographic tools for
Rietveld, profile matching and integrated intensity
refinements of X-ray and/or neutron data (neutron
diffraction) https://www.ill.eu/sites/fullprof/ by Juan Rodriguez-Carvajal <fullprof@ill.fr> License: Unspecified (ILL,LLB) |
The FullProf Suite (for Windows and Linux) is
formed by a set of crystallographic programs (FullProf,
WinPLOTR, EdPCR, GFourier, etc...) mainly developed for
Rietveld analysis (structure profile refinement) of neutron
(constant wavelength, time of flight, nuclear and magnetic
scattering) or X-ray powder diffraction data collected at
constant or variable step in scattering angle 2theta. The different programs can be run either in stand alone form (from a console window or clicking directly in a shortcut) or from the interfaces WinPLOTR and/or EdPCR. The programs within the FullProf Suite are distributed in the hope that they will be useful, but WITHOUT ANY WARRANTY of being free of internal errors. In no event will the authors (or their institutions) be liable to you for damages, including any general, special, incidental or consequential damages arising out of the use or inability to use the programs (including but not limited to loss of data or data being rendered inaccurate or losses sustained by you or third parties or a failure of the program to operate with any other programs). The authors are not responsible for erroneous results obtained with the programs. The installation location is /usr/local/fullprof To start the FullProf toolbar, use 'tfp' |
geant4 [ 10.05 amd64 bionic ] [ 10.05 amd64 xenial ] |
Geant4 is a toolkit for the simulation of the
passage of particles through matter. https://geant4.web.cern.ch/ License: Geant4 Software License |
Geant4 is a toolkit for the simulation of the
passage of particles through matter. Its areas of
application include high energy, nuclear and accelerator
physics, as well as studies in medical and space science. Installation location in /usr/local/geant4.10.05 Start with; - cd /tmp; mkdir B1-test; cd B1-test/ - cmake /usr/local/geant4.10.05/share/Geant4-10.5.1/examples/basic/B1/ - make - ./exampleB1 |
genx [ 2.4.1 amd64 ] |
GenX is a versatile program for fitting X-ray
and neutron reflectivity data (scattering) http://genx.sourceforge.net/ by Matts Bjorck <Matts.Bjorck@gmail.com> License: GPL3 |
GenX is a versatile program using the
differential evolution algorithm for fitting, primarily,
X-ray and neutron reflectivity data, lately also surface
x-ray diffraction data. The differential evolution algorithm
is a robust optimization method which avoids local minima
but at same is a highly effective. GenX is written in python
and uses the wxpython package for the Graphical User
Interface (GUI) Screenshot. A model to fit is defined either
through a GUI plug-in or via a python script. The
possibility to script everything makes it easy to develop
completely new fitting model. Clearly, GenX is extremely
modular, making it possible to extend the program with
models and plug-ins for most fitting problems. At the
present GenX is shipped with models for x-ray and neutron
specular reflectivity, off-specular x-ray reflectivity and
surface x-ray diffraction. A detailed description, of a
older version, has been published in J. Appl. Cryst. 40,
1174 (2007). The installation location is /usr/local/genx |
gpaw [ 0.10.0 amd64 trusty 1.2 amd64 trusty 1.2_amd64_xenial ] gpaw-setups [ 0.9 all ] |
Grid-based projector-augmented wave method https://wiki.fysik.dtu.dk/gpaw/ |
GPAW is a density-functional theory (DFT) Python
code based on the projector-augmented wave (PAW)
method and the atomic simulation environment (ASE). It uses
real-space uniform grids and multigrid methods,
atom-centered basis-functions or plane-waves. J. J. Mortensen et al, Phys Rev B, Vol. 71, 035109 (2005). |
grasp [ 6.87 amd64 ] |
GRASP - graphical inspection, analysis and
reduction of multi-detector data produced by the Small-Angle
Neutron Scattering (SANS) instruments https://www.ill.eu/users/support-labs-infrastructure/software-scientific-tools/grasp/ by Charles Dewhurst <dewhurst@ill.fr> License: Unspecified (ILL) |
GRASansP" is a Matlab application designed
for the graphical inspection, analysis and reduction
of multi-detector data produced by the Small-Angle
Neutron Scattering (SANS) instruments of the Institut
Laue-Langevin (ILL). GRASansP deals with many of
the diverse requirements for analysis and reduction of
SANS data using a general set of tools and reduction
algorithms. Data from the two ILL SANS
instruments, D11 and D22, as well as SANS instruments at
some other neutron sources, are currently catered for
in the GRASansP package. In principle the
architecture and coding of GRASansP combined with the matrix
handling abilities, graphics and other advantages of
the Matlab' environment should allow continued
development of this software and be able to provide more
general aspects of multi-detector and complex data set
handling. The drive for producing such a suite of
software came from the overwhelming need for a modern,
complete and general-purpose package to deal with
typical procedures required for analysis of
two-dimensional SANS multidetector data. By it's very
nature, two-dimensional data is often best appreciated
in a graphical form. The birth of GRASansP came
from the need for graphical inspection and ability to be
able to quickly process and extract the scattered
intensity, I(q), as a function of position on the
multidetector (qx,qy) or as a function of sample environment
conditions from a series of many measurement runs
(e.g. temperature sweep, rocking curve etc.).
This, combined with an interest in scientific software
development and the abilities of the Matlab
environment have brought GRASansP into it's present state. The installation location is /usr/local/grasp, which contains documentation. Examples can be found at http://www.ill.eu/instruments-support/instruments-groups/groups/lss/grasp/example-data To use this software, you need to install the Matlab Compiler Runtime in /opt/MATLAB, so that you should have a directory /opt/MATLAB/MATLAB_Compiler_Runtime/v713/. If you install the MCR in an other location, assign the MCRROOT env variable to its location. |
gsas [ 1.1188 amd64 ] |
GSAS - General Structure Analysis System
(neutron/x-ray diffraction) http://www.ncnr.nist.gov/xtal/software/gsas.html by Allen C. Larson and Robert B. Von Dreele, B. H. Toby License: NIST |
GSAS (General Structure Analysis System) is a
comprehensive system for the refinement of structural models
to both x-ray and neutron diffraction data. The GSAS package
can be used with both single-crystal and powder diffraction
data (Rietveld analysis), even both simultaneously. Neutron
data can be either from single-wavelength instruments, or
for those a bit more masochistic, time-of-flight
instrumentation. Up to 99 different sets of data can be
modeled using mixtures of up to 9 different phases. GSAS has been created by Allen C. Larson and Robert B. Von Dreele of Los Alamos National Laboratory. Executable versions of GSAS are distributed more-or-less freely (see the friendly message from the Regents of the University of California, below), but the source code is not distributed (don't complain to me on this one, I agree with you). The installation location is /usr/local/gsas |
hdfview [ 3.1.0 amd64 ] |
Java HDF Object viewer License: HDF Group
https://www.hdfgroup.org/downloads/hdfview/ The official Debian package (2.9) can not read recent HDF
files. |
HDFView software consists of the HDFView
utility and the Java HDF Object Package. HDFView is a visual tool written in Java for browsing and editing HDF (HDF5 and HDF4) files. Using HDFView, you can: View a file hierarchy in a tree structure Create new files, add or delete groups and datasets View and modify the content of a dataset Add, delete and modify attributes HDFView uses the Java HDF Object Package, which implements HDF4 and HDF5 data objects in an object-oriented form. |
horace [ 2.13.11 amd64 ] |
Horace - Visualisation and analysis of
large datasets from time-of-flight neutron inelastic
scattering spectrometers. http://horace.isis.rl.ac.uk/Main_Page by Toby Perring <toby.perring@stfc.ac.uk> License: ISIS |
Horace is a suite of programs for the
visualisation and analysis of large datasets from time-of-flight neutron inelastic scattering spectrometers. To start Horace, use: horace Example files are included in the software, and can be used with e.g. 'demo_script' The installation location is /usr/local/horace To use this software, you need to install the Matlab Compiler Runtime in /opt/MATLAB, so that you should have a directory /opt/MATLAB/MATLAB_Compiler_Runtime/v713/. If you install the MCR in an other location, assign the MCRROOT env variable to its location. Refer to <http://horace.isis.rl.ac.uk> for on-line documentation. Matlab is a registered trademark of The Mathworks Inc. |
idl2matlab [ 1.6.1
amd64 ] |
IDL to Matlab/Scilab translato http://idl2matlab.sourceforge.net/ Coordinators: Didier Richard <richard(at)ill.eu> and Emmanuel Farhi <farhi(at)ill.fr> License: GPL2 |
An automatic translator from IDL to
Matlab and Scilab. Refer to http://idl2matlab.sourceforge.net/ A web service also exists at <http://barns.ill.fr/idl2matlab.html> |
ifit [ 1.10 amd64 ] [ 2.0 amd64 ] [ 2.0.2 amd64 ] |
iFit generic data analysis and fitting to
models http://ifit.mccode.org by Emmanuel Farhi <farhi@ill.fr> License: EUPL (GPL) |
Simple methods to be used for complex data
analysis The iFit program provides a set of methods to load, analyze, plot, fit and optimize models, and export results. iFit is based on Matlab, but stand-alone version does not require a Matlab license to run. Any text file can be imported straight away, and a set of binary files are supported. Any data dimensionality can be handled, including event based data sets. The spirit of the software is to include simple object definitions for Data sets and Models, with a set of methods that provide all the means to perform the usual data analysis procedures. - iData objects to hold data sets ; Import with: iData('filename') - iFunc objects to hold models ; Create new ones with: iFunc('expression') - fit model to data with: fits(data, model) - documentation is available in /usr/local/share/doc/ifit You can not define new Matlab functions in this stand-alone release, but can define new iFunc objects to hold your function body. Main functionalities are: [ iData Load Plot Math Fit Save Optimization iFunc Models ] Contains special hooks with McStas, and computation of Phonons as well as ResLibCal. To use this software, you need to install the Matlab Compiler Runtime in /opt/MATLAB, so that you should have a directory /opt/MATLAB/MATLAB_Compiler_Runtime/v713/. If you install the MCR in an other location, assign the MCRROOT env variable to its location. This step can be automated by selecting the MCRInstaller package. To start iFit, use: ifit Refer to <ifit.mccode.org> for on-line documentation. Matlab is a registered trademark of The Mathworks Inc. E. Farhi, Y. Debab and P. Willendrup, J. Neut. Res., 17 (2013) 5. DOI: 10.3233/JNR-130001 |
ifit-phonons [ 1.10_amd64 ] |
iFit with Ab-initio packages to compute
phonon dispersions. |
A selection of ab-initio packages to be
launched by iFit and ASE. Includes: openmpi-bin, libxc1, libnetcdf-dev, phon, quantum-espresso-sssp, quantum-espresso, abinit-psp, abinit-psp, abinit-doc, abinit, python-matplotlib, gpaw-setups, gpaw, elk-lapw, ifit To use this tool, start iFit, then type: help sqw_phonons |
ifit-web-services [ 1.9 all ] [ 2.0.0 all ] |
iFit services through the Web |
A selection of services provided by iFit.
Converters, Computations. Includes
sqw_phonons. Once installed, access these services from a web browser at e.g. http://localhost/ifit-web-services |
isaw [ 1.9.1.18 amd64 ] |
ISAW - Integrated Spectral Analysis Workbench
(neutron scattering) http://ftp.sns.gov/ISAW/ by Dennis Mikkelson <mikkelsond@uwstout.edu> License: GPL2 |
The Integrated Spectral Analysis Workbench
software project (ISAW) is a Platform-Independent system
Data Reduction/Visualization. ISAW can be used to read,
manipulate, view, and save neutron scattering data. It reads
data from IPNS run files or NeXus files and can merge and
sort data from separate measurements. Reference: J. Tao et al, NIMA 422 (2006) 562 The installation location is /usr/local/isaw |
lamp [ 15.02 amd64 ] [ 18.05 amd64 ] |
LAMP (Large Array Manipulation Program) https://www.ill.eu/users/support-labs-infrastructure/software-scientific-tools/lamp/ by Didier Richard <lamp@ill.fr> License: ILL |
LAMP (Large Array Manipulation Program) is
designed for the treatment of data obtained from neutron
scattering experiments at the Institut Laue-Langevin. LAMP provides a predictable and intuitive graphical user interface which integrates scientific visualisation with an enhanced data language. Many high level modules are predefined to enable interactive data analysis and visualisation of 2D , 3D data and atomistic representations. LAMP also provides: Input and output of various data-type files with CUSTOMIZED MODULES. Expansion and simplification of data with USER-MACROS in Interactive Data Language IDL. General fitting interfaces for 2D and SIMULTANEOUS FITS with CONSTRAINTS. Visualisation of calculated PHONONS and molecular VIBRATIONS. Cristal and Magnetic STRUCTURES with propagation vectors EDITOR. Miller planes in the CRYSTALLOGRAPHIC CELL easily animated to help visualise local structure. RECIPROCAL SPACE densities calculated from multiple instrument acquisition scans. Automatic ELECTRONIC LOG BOOKS updated in html format by a right click on images. Lamp , Nxml , NeXuS FILE BROWSER with snapshot images. Direct link to a powerful IMAGE-MANIPULATION module, Scan. The live control of an experiment with GEORGE. The same behaviour on Unix Motif platforms, MS_windows, MacIntosh. A distribution package for the scientific community with a FREE embedded IDL license. A LIVE-UPDATE feature to keep your application always up-to-date. Reference: D. Richard, M. Ferrand and G.J. Kearley, J. Neutron Research 4, 33-39, 1996. The installation location is /usr/local/lamp, which contains documentation. |
looktxt [ 1.4 amd64 ] |
a numeric data importer from text files |
E. Farhi <http://looktxt.sourceforge.net/> |
mcrinstaller [ 7.13 amd64 ] |
Matlab Compiler Runtime (free) http://www.mathworks.com |
This is the Matlab Compiler Runtime installed
in /opt/MATLAB, This package is needed to execute any Matlab compiled application (stand-alone) such as iFit <ifit.mccode.org>, grasp, flatcone, ... Matlab is a registered trademark of The Mathworks Inc. Packaged by E. Farhi, ILL. |
mcstas-suite [ 2.2 amd64 ] [ 2.3-py amd64 ] [ 2.3-perl amd64 ] |
McStas is a general tool for simulating
neutron scattering instruments and experiments http://mcstas.org/ by P. Willendrup, E. Knudsen, K. Lefmann, E. Farhi, U. Filges <mcstas-users@mcstas.org> License: GPL |
McStas is based on a compiler that reads a high-level specification language defining the instrument to be simulated and produces C code that performs the Monte Carlo Simulation. The system is very fast in use, both when setting up the instrument definition and when doing calculations. Typical figures are 500000 neutron histories per second on a fast PC. McStas supports triple-axis, time-of-flight
instruments, and polarised neutrons. It comes with a
comprehensive manual and a library of well-tested
components that include most standard elements of neutron
scattering instruments, including steady-state and pulsed
sources, monochromators/analysers, guides, collimators,
vanadium and powder samples, velocity selectors and
choppers, and a variety of detectors.
|
mcxtrace-suite [ 1.2 amd64 ] |
McXtrace is a general tool for simulating
x-ray scattering instruments and experiments. http://mcxtrace.org/ by E. Knudsen <mcxtrace-users@mcxtrace.org> License: GPL |
McXtrace is a general Monte Carlo ray-tracing
software for simulation X-ray beamlines and experiments,
distributed under the open source license of GPL.
It is a collaborative effort between DTU Physics, European Synchrotron radiation Facility, Niels Bohr Insitute. Initial funding came from a grant under the NaBiIT program of the Danish Strategic Research Council DSF and from SAXSLAB ApS, in addition to the above parties. It is built upon the code base of the proven and succesful neutron ray-tracing package McStas and today McXtrace and McStas share a central code repository. A substantial amount of work has gone into creating this software package. If you enjoy it, and use it for your work please use this reference:
|
MDANSE [ 1.2 amd64 trusty ] [ 1.2 amd64 xenial ] [ 1.3 amd64 trusty/xenial/bionic ] |
MDANSE - Molecular Dynamics Analysis for
Neutron Scattering Experiments. https://mdanse.org/ License: CeCILL code at https://code.ill.fr/scientific-software/mdanse |
MDANSE is an interactive analysis program for
Molecular Dynamics simulations. It is especially designed
for the computation and decomposition of neutron scattering
spectra, but also computes other quantities. This distribution includes the Molecular Modelling Toolkit (MMTK), a library which contains a wide range of algorithms that are used in molecular simulations and modelling. It is particularly useful for data analysis and visualization, but also contains standard techniques such as energy minimization and Molecular Dynamics. The installation location is /usr/local/mdanse. Example files are in /usr/share/doc/mdanse. Packaged by E. Pellegrini, ILL. cite: J. Chem. Inf. Model. 2017, 57, 1−5 - DOI: 10.1021/acs.jcim.6b00571 |
mfit [ 4.3.3 amd64 ] Warning: deprecated. We recommend you rather use ifit instead (see above). |
MFit/MView/Rescal - Matlab based data
analysis for fitting (neutron scattering) http://www.ill.eu/instruments-support/computing-for-science/cs-software/all-software/matlab-ill/ by Emmanuel Farhi <farhi@ill.fr> and others License: GPL |
Mfit (now v4.3.3, Aug 23rd 2005) - refer to
iFit for a more recent software provides an attractive and easy to use point-and-click interface. Most operations (including guessing starting parameters for fits) can be performed via the mouse. The main object is to fit any type of (x,y) data with any fit function (even combinaisons), with various efficient algorithms. Many options are also available. A full manual is available at <http://www.ill.eu/instruments-support/computing-for-science/cs-software/all-software/matlab-ill/mfit/home/> Mview (now v4.2.2, Aug 22nd 2005) - refer to iFit for a more recent implementation is designed in order to manipulate and display up to 20 data files. As Mfit, it is also a point-and-click application. A link with MFit permits to fit each data set. Rescal (now v5.1) - refer to ResLibCal for a more recent software is a specific application to compute 4D resolution ellipsoid for inelastic scattering instruments (neutrons... Popovici's and Cooper Nathan's methods). It is then possible to use it through a 4D convolution in a fit function (see "trix", which is included in archives).(note : this program is not based on "Rescal" famous code). A full manual is available at <http://www.ill.eu/instruments-support/computing-for-science/cs-software/all-software/matlab-ill/rescal-for-matlab> The installation location is /usr/local/mfit_mview Warning: deprecated. We recommend you rather use ifit instead (see above). |
neutron-encyclopedia [ 1.0.1 amd64 ] |
NeutronEncyclopedia is an encyclopedia
(2004/2005) which explains neutrons and the unique
properties that make them so useful to science and industry. https://www.ill.eu/neutronencyclopedia/ by A. Filhol <filhol@ill.fr> License: Artistic |
NeutronEncyclopedia is a standalone version
of the encyclopedia “Exploring matter with neutrons”
published in 2004/2005 by iMediaSoft (out of business) and
now public domain. This encyclopedia explains neutrons and
the unique properties that make them so useful to science
and industry. The experimental instruments and the large
array of neutron applications in the most advanced fields of
physics, chemistry, biology, and materials science are
described in an interactive manner. The encyclopedia is
destined for students, teachers, research institutes,
industry and the general public interested in these topics.
The multiple-entry points permit each and every visitor to
explore the CD-ROM according to their own knowledge and
curiosity. Both 2D and 3D animations, and virtual
reconstruction with computer-generated images are used to
guide visitors through this scientific and technical world,
helping to make it both understandable and exciting. However, it is important to note that the project was never finished and iMediaSoft published a version that lacks many corrections. Topics from the content: Science: * The neutron, Neutrons and states of matter; Internal motions of matter; Magnetism; Nuclear physics; Materials. Neutron Sources: * Natural sources; Transportable sources; High flux sources; Sources of the future; Miscellaneous. Tools for neutron science: Neutron activation; Transmission imaging; Diffraction; Small-angle scattering; Reflectometry; Inelastic scattering; Quasielastic scattering; Spin echo; Isotopic substitution; Neutron holography; Recoil and gamma spectrometry; neutrons optics; Neutron detection; Sample environment Applications The multimedia encyclopedia "Exploring matter with neutrons" was created by Alain FILHOL (main author, Institut Laue-Langevin) and Dan BOG (developer and editor through iMediaSoft & Nanopolis). Today the "Exploring matter with Neutrons" encyclopedia is reproduced here with permission of Alain FILHOL and Dan BOG. Installation location is /opt/ILL/NEUTRON-ENCYCLOPEDIA |
neutrons4science [ 2.6.1 amd64 ] |
Neutrons4Science offers a set of
multiplatform and interactive 3D animations for the
education (neutron scattering) https://www.ill.eu/neutrons4science/ by Alain Filhol <filhol@ill.fr> License: ILL, Ipter |
Enter the world of neutrons! They are a
powerful and highly acclaimed tool not only for the study of
condensed matter (the world we live in) but also for
confirming our current understanding of physics. What's
more, you don't even need to be a scientist to use
Neutrons4Science. Just be curious! Neutrons and protons are elementary particles constituting the nucleus of atoms. The neutron has no electric charge but has a spin and a magnetic moment. Neutron beams - like beams of X-rays, electrons or muons - are valuable tools for studying the multitude of materials that surround us in our daily lives (alloys, magnets, superconductors, polymers, colloids, proteins, biological systems, ...). However, the way neutrons interact with matter is quite unique and, as a result, it can often reveal to us what is normally hidden. With Neutrons4Science you can discover one of the many types of neutron spectroscopy. The neutron also answers questions on the very foundations of physics, helping us to solve some of the great mysteries of the universe (Is the Grand Unified Theory valid? Is there a fifth fundamental force? ...) As an example, Neutrons4Science gives you insights to a brand new method of neutron spectroscopy that takes advantage of the quantum states of this light neutral particle. Neutrons4Science lets you experience neutron science through three interactive 3D animations: * ThALES: Use a neutron spectrometer (ThALES) as if you were performing a real experiment. * Magnons: Discover the spin waves that exist inside magnetic materials and understand how ThALES can observe them. * GRANIT: Discover an innovative gravitational spectrometer (GRANIT) based on neutron quantum states in a gravitational field." These three educational animations were developed with the help of scientists at the "Institut Laue-Langevin", one of the world's flagship facilities for neutron science. The installation location is /usr/local/neutrons4science |
nmoldyn [ 3.0.9 amd64 ] Obsolete: use MDANSE package. Does not run under modern systems. |
nMoldyn - Computation and decomposition of
neutron scattering intensities from Molecular Dynamics
trajectories (ILL) https://forge.epn-campus.eu/projects/nmoldyn by K. Hinsen, M.R. Johnson, G. Kneller,E. Pellegrini <pellegrini@ill.fr> Obsolete: use MDANSE package |
nMOLDYN is an interactive analysis program
for Molecular Dynamics simulations. It is especially
designed for the computation and decomposition of neutron
scattering spectra, but also computes other quantities. This distribution includes the Molecular Modelling Toolkit (MMTK), a library which contains a wide range of algorithms that are used in molecular simulations and modelling. It is particularly useful for data analysis and visualization, but also contains standard techniques such as energy minimization and Molecular Dynamics. The installation location is /usr/local/nmoldyn. This project has been renamed MDANSE (see above) |
octopus [ 7.1 trusty xenial ] |
DFT ab-initio code http://octopus-code.org/wiki/Main_Page License: LGPL3, GPL2, ... |
Octopus is a scientific program aimed at the ab
initio virtual experimentation on a hopefully
ever-increasing range of system types. Electrons are
described quantum-mechanically within density-functional
theory (DFT), in its time-dependent form (TDDFT) when doing
simulations in time. Nuclei are described classically as
point particles. Electron-nucleus interaction is described
within the pseudopotential approximation. Pseudo-potentials are provided in /usr/share/octopus |
orange3-quasar [ 0.5.0 amd64 ] |
Extends Orange
Workflow to handle spectral and hyperspectral analysis. https://github.com/Quasars/orange-spectroscopy https://quasar.codes/ License: BSD-like |
Quasar is
an open source project, a collection of data analysis
toolboxes extending the Orange
suite. We empower researchers from a variety of fields to
gain better insight to their data through interactive data
visualization, powerful machine learning methods and
combining different datasets in easy to understand visual
workflows. Freely build visual data analysis workflows that help answer your scientific questions. Combine widgets that share input and output types. There are infinite possibilities! A whole is always more than the sum of parts. Although our journey started with (hyper)spectral data through the Orange Spectroscopy toolbox, Quasar intends to add file readers, processing tools, and visualizations for multiple measurement techniques. This will allow the discovery of new scientific insights through multimodal data analysis. Orange is a general purpose machine learning and visualization platform which can be extended. Quasar is a variant of Orange and includes pre-installed toolboxes for scientific data analysis. Another member of the Orange family is Single Cell Orange, specializing in genomics data. This package provides Orange3 with Quasar/Spectroscopy. Launch: Quasar from the Dash/Search or 'quasar' command. |
orange3-oasys [ 1.2.7 amd64 ] |
Extends Orange
Workflow to model synchrotron X-ray optics. https://github.com/oasys-kit/OASYS1 https://www.aps.anl.gov/Science/Scientific-Software/OASYS M. S. del-Rio and L. Rebuffi. License: MIT |
OASYS (OrAnge SYnchrotron Suite) is a
graphical environment for optic simulation software used in synchrotron facilities, based on Orange 3. This package provides Shadow/XRayLib/SRW in a simplified Orange3 environment. All python libraries are included (virtual env). Installation is in /usr/local/oasys1env and examples are in /usr/share/doc/orange3-oasys. launch 'oasys' or search for it as an App. |
phon [ 1.40 amd64 ] [ 1.41 amd64 ] |
PHON - A program to calculate phonons using
the small displacement method http://www.homepages.ucl.ac.uk/~ucfbdxa/phon/ by Dario Alfe |
The program PHON calculates
force constant matrices and phonon frequencies in crystals.
From the frequencies it also calculates various
thermodynamic quantities, like the Helmholtz free energy,
the entropy, the specific heat and the internal energy of
the harmonic crystal. The procedure is based on the small
displacement method, and can be used in combination with any
program capable to calculate forces on the atoms of the
crystal. Computer Physics Communications 180, 2622-2633 (2009) |
python-pyne [ 0.5 amd64 ] Xenial 16.04: also install libhdf5-7 |
PYNE - The Nuclear Engineering Toolkit http://pyne.io/ pyne-dev@googlegroups.com |
PyNE is a suite of tools to aid in
computational nuclear science & engineering. PyNE seeks
to provide native implementations of common nuclear
algorithms, as well as Python bindings and I/O support for
other industry standard nuclear codes. Includes MOAB <https://bitbucket.org/fathomteam/moab> and PyTAPS <https://pythonhosted.org/PyTAPS/index.html>. |
python-ase [ 3.9.1 all 3.14.0 all ] python-ase-qe-spglib [ 0.1.16 amd64 ] |
Atomic Simulation Environment https://wiki.fysik.dtu.dk/ase/index.html |
ASE is
an Atomic Simulation Environment written in the Python
programming language with the aim of setting up, stearing,
and analyzing atomic simulations. ASE is part of CAMPOS, the CAMP Open Source project. ASE contains Python interfaces to several different electronic structure codes including Abinit, Asap, Dacapo, Elk, GPAW and SIESTA. This package provides the Python 2 modules. The ASE-QE package provides an ASE-QuantumEspresso interface. We also recommend to install the abinit-psp abinit-psp-jth abinit-psp-gbrv and quantum-espresso-sssp packages. |
python-hdf5storage [ 0.1.13 all ] |
hdf5storage https://pythonhosted.org/hdf5storage/ |
This package is made available for
trusty/jessie. |
python3-pyhst2 [ 2019a amd64 (MPI) ] [ 2019b amd64 (MPI/CUDA) ] |
Python High Speed Tomography https://gitlab.esrf.fr/mirone/pyhst2 A. Mirone ESRF. License GPL2 |
PyHST2 Hybrid distributed code for high speed
tomographic reconstruction with iterative reconstruction and
a priori knowledge capabilities. PyHST2 (formerly known as
PyHST) has been engineered to sustain the high data flow
typical of the third generation synchrotron facilities (10
terabytes per experiment) by adopting a distributed and
pipelined architecture. The code implements, beside a
default filtered backprojection reconstruction, iterative
reconstruction techniques with a-priori knowledge. The
latter are used to improve the reconstruction quality or in
order to reduce the required data volume and reach a given
quality goal. The implemented a-priori knowledge techniques
are based on the total variation penalisation and a new
recently found convex functional which is based on
overlapping patches. Launch:
Test the installation with e.g.:
|
python3-pynx [ 2019.2.6 amd64 ] |
Python toolkit for accelerated
Nano-structures Crystallography and Coherent X-ray Imaging
techniques. http://ftp.esrf.fr/pub/scisoft/PyNX/ V. Favre-Nicolin ESRF License: CeCILL-B |
The PyNX software included in this package
can be used for: 1. the computing of X-ray scattering using graphical processing units 2. X-ray wavefield propagation (from near to far field) 3. simulation and GPU-accelerated analysis of experiments using the ptychography and coherent diffraction imaging techniques * J. Appl. Cryst. 44 (2011), 635-640 Fast computation of scattering maps of nanostructures using graphical processing units Installation resides in: - /usr/local/lib/python3.6/dist-packages/PyNX-2019.2.6-py3.6.egg/ Test with command: - pynx-test.py opencl live_plot A few example Python Notebooks reside with the documentation and some data set in: - /usr/share/doc/python3-pynx |
python-phonopy [ 1.11.10 all ] |
PHONOPY open source package for phonon
calculations at harmonic and quasi-harmonic levels. https://atztogo.github.io/phonopy/ togo.atsushi.f40@kyoto-u.jp |
Phonopy is an open source package for phonon
calculations at harmonic and quasi-harmonic levels. Selected features Phonon band structure, phonon DOS and partial-DOS Phonon thermal properties: Free energy, heat capacity (Cv), and entropy Phonon group velocity Thermal ellipsoids / Mean square displacements Irreducible representations of normal modes Quasi-harmonic approximation: Thermal expansion, heat capacity at constant pressure (Cp), Mode Grüneisen parameters Non-analytical-term correction: LO-TO splitting (Born effective charges and dielectric constant are required.) Interfaces to calculators: VASP, VASP DFPT, Abinit, Pwscf, Siesta, Elk, FHI-aims, Wien2k, CRYSTAL Python APIs Phonon database: A collection of first principles phonon calculations is available as open data at http://phonondb.mtl.kyoto-u.ac.jp/ , where the raw data of phonopy & VASP results are downloaded. |
quantum-espresso-sssp [ 0.7 all ] you should remove the quantum_espresso-data package, which may conflict and lead simulations to produce strange results. |
Electronic-Structure and Ab-Initio Molecular
Dynamics Suite (pseudo-potentials) http://www.quantum-espresso.org/ |
Quantum ESPRESSO is an integrated suite of
computer codes for electronic-structure calculations and
materials modeling at the nanoscale. It is based on
density-functional theory, plane waves, and pseudopotentials
(both norm-conserving, ultrasoft, and PAW). This package contains a full set of pseudo-potentials PAW/US/NC from the SSSP library accuracy set, version 0.7. DeltaCodes=0.31 meV. Test calculations have been performed with kpoints=6; ecut=1500 [eV]; smearing=0.27 [eV] but the actual values depend on the elements and crystal structure. Suggested settings are specified at http://materialscloud.org/. P. Giannozzi, et al J.Phys.:Condens.Matter, 21, 395502 (2009). Pseudo potentials from http://materialscloud.org/ by Ivano E. Castelli To be used within ASE, we recommend to install the python-ase-qe-spglib package. |
rescal [ 15.08 amd64 ] |
ResCal - legacy Neutron TAS resolution calculation | The legacy RESCAL TAS resolution calculation
(source code and executable) |
reslibcal [ iFit 1.10 amd64 ] [ iFit 2.0 amd64 ] |
ResLibCal - Neutron TAS resolution
calculation http://ifit.mccode.org/Applications/ResLibCal/doc/ResLibCal.html by Emmanuel Farhi <farhi@ill.fr> and others License: EUPL |
The ResLibCal application gathers a set of analytical
computation methods to estimate the resolution function of a
triple-axis neutron spectrometer (TAS), with
Cooper-Nathans, Popovici and full Monte-Carlo (McStas)
methods. This is part of iFit <http://ifit.mccode.org>. |
restrax [ 5.2.4 amd64 ] |
ResTrax - Monte Carlo data analysis for
three-axis neutron spectrometers http://neutron.ujf.cas.cz/restrax/ by Jan Saroun <saroun@ujf.cas.cz> and Jiri Kulda License: GPL2 |
The software package RESTRAX has been
developed in the last decade into an efficient tool for
neutron ray-tracing simulations of neutron scattering
instruments, useful for instrument design, optimization of
experimental conditions and analysis of experimental data. The installation location is /usr/local/restrax. Java VM must be installed to run this software. |
root [ 6.18.00 amd64 (bionic) ] [ 6.18.00 amd64 (xenial) ] |
ROOT is a modular scientific software
toolkit. https://root.cern.ch/ |
A modular scientific software toolkit. It
provides all the functionalities needed to deal with big
data processing, statistical analysis, visualisation and
storage. It is mainly written in C++ but integrated with
other languages such as Python and R. Installation goes in /usr/local/root To start it, search for ROOT as an App. |
sasfit [ 0.93.5 amd64 ] |
SASfit - Software package for fitting
small-angle scattering curves (neutron scattering) https://kur.web.psi.ch/sans1/SANSSoft/sasfit.html by Joachim Kohlbrecher <joachim.kohlbrecher at psi.ch> License: GLP3 |
SASfit has been written for analyzing and
plotting small angle scattering data. It can calculate
integral structural parameters like radius of gyration,
scattering invariant, Porod constant. Furthermore it can fit
size distributions together with several form factors
including different structure factors. Additionally an
algorithm has been implemented, which allows to
simultaneously fit several scattering curves with a common
set of (global) parameters. This last option is especially
important in contrast variation experiments or measurements
with polarised neutrons. The global fit helps to determine
fit parameters unambiguously which by analyzing a single
curve would be otherwise strongly correlated. The program
has been written to fulfill the needs at the small angle
neutron scattering facility at PSI (kur.web.psi.ch). The
numerical routines have been written in C whereas the menu
interface has been written in tcl/tk and the plotting
routine with the extension blt. The installation location is /usr/local/sasfit |
sasview [ 2.2.1 amd64 (old) ] |
SASView - Software package for fitting
small-angle scattering curves (neutron scattering) http://www.sasview.org/ by Mathieu Doucet <doucetm@ornl.gov> License: GPL3 |
SasView/SANSView is a Small Angle Scattering
Analysis Software Package, originally developed as part of
the NSF DANSE project under the name SansView, now managed
by an international collaboration of facilities. Feedback
and contributions are welcome and encouraged. The installation location is /usr/local/lib/python2.7/dist-packages/sasview |
siesta [4.0.1 trusty xenial ] |
SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. https://departments.icmab.es/leem/siesta/ License: GPL 3 |
SIESTA is both a method and its computer
program implementation, to perform efficient electronic
structure calculations and ab initio molecular dynamics
simulations of molecules and solids. SIESTA's efficiency
stems from the use of strictly localized basis sets and from
the implementation of linear-scaling algorithms which can be
applied to suitable systems. A very important feature of the
code is that its accuracy and cost can be tuned in a wide
range, from quick exploratory calculations to highly
accurate simulations matching the quality of other
approaches, such as plane-wave and all-electron methods. The possibility of treating large systems with some first-principles electronic-structure methods has opened up new opportunities in many disciplines. The SIESTA program is distributed freely to academics and has become quite popular, being increasingly used by researchers in geosciences, biology, and engineering (apart from those in its natural habitat of materials physics and chemistry). Currently there are several thousand users all over the world, and the paper describing the method (J. Phys. Cond. Matt. 14, 2745 (2002)) has received more than 6000 citations so far. pseudo potentials (TM and FHI) are provided in /usr/share/siesta |
simres [ 6.1.2 amd64 ] |
SimRes - Monte Carlo simulations for
three-axis neutron spectrometers http://neutron.ujf.cas.cz/restrax/ by Jan Saroun <saroun@ujf.cas.cz> License: GPL2 |
The software package RESTRAX has been
developed in the last decade into an efficient tool for
neutron ray-tracing simulations of neutron scattering
instruments, useful for instrument design, optimization of
experimental conditions and analysis of experimental data. The installation location is /usr/local/simres |
spinwave [ 1-2011 amd64 ] |
SpinWave - An easy-to-use and versatile
software to calculate spin waves in any arbitrary magnetic
lattice http://www-llb.cea.fr/logicielsllb/SpinWave/SW.html Sylvain Petit, LLB CEA/Saclay |
An easy-to-use and versatile software to
calculate spin waves in any arbitrary magnetic lattice Since the 1950’s, spin wave theory has been of fundamental importance in condensed matter physics. Spin waves are obtained from the linearization of the equation of motion, and can be seen as precession modes of the magnetically ordered structure, with typical energies of a few meV (or THz). Spin wave dispersions are routinely measured by neutron spectroscopy, and provide information about the coupling between spins and magnetic anisotropy parameters. A spin wave calculating code, SpinWave, has been developed at the Laboratoire Léon Brillouin and is now freely available. Examples in /usr/share/doc/spinwave Executable is 'spinwave' |
vDiffraction [ 1.0.2 amd64 ] |
vDiffraction - This game is a fun way to
discover the world of crystals and their symmetries through
diffraction. https://www.ill.eu/vdiffraction Alain Filhol <vdiffraction@ill.eu> License: GPL2 |
Crystals are characterised by the fact that
their constituents are arranged in a highly ordered
structure. This internal order and its symmetry is clearly
visible in the diffraction patterns produced by any crystal.
It is this symmetry which is also gives crystals their often
amazing shapes, making them highly prized by rockhounds.
Whether you are a senior scientist, a student, or just
curious about science, vDiffraction is a serious game that
will let you try your hand at crystal diffraction so that
you can begin to understand how scientists identify the
symmetry characteristics of a crystal. This is the first,
crucial step towards understanding the atomic and molecular
structure of a crystalline material, in other words what
type of atoms and molecules make up the crystal and how they
are organised. |
vitess [ 3.3 amd64 ] |
VITESS - Virtual Instrumentation Tool for
Neutron Scattering at Pulsed and Continuous Sources (neutron
scattering) http://www.helmholtz-berlin.de/forschung/grossgeraete/neutronenstreuung/projekte/vitess/index_en.html by Klaus Lieutenant <vitess@helmholtz-berlin.d> License: GPL |
VITESS is a tool for simulation of neutron
scattering instruments for neutron scattering at pulsed and
continuous sources. Using VITESS, you can simulate a large
variety of instruments at all major current and future
neutron sources, including the European Spallation Source
(www.esss.se), which is currently being designed. VITESS is
supported by a graphical user interface (GUI), making it
simple for you to compose your instrument and run
simulations. You can use VITESS on a Windows, Linux or
Macintosh computer. Simply choose the appropriate download
file on the right and install VITESS on your computer. The
VITESS installation includes some example instruments to
demonstrate the main features of the program. You can also
use the examples as an initial aid for your own instruments. The installation location is /usr/local/vitess |
vtas [ 0.6 amd64 ] |
vTAS - A Virtual Three Axis Spectrometer
(neutron scattering) https://www.ill.eu/users/support-labs-infrastructure/software-scientific-tools/vtas/ by Y. Raoul, A. Filhol, A. Bouvet License: EUPL |
Using a Three Axis Spectrometer (TAS) is not
easy since one has constantly translate parameters from real
space to reciprocal space and vice versa The goal of vTAS is to provide an interactive and graphical display of both the instrument configuration and the corresponding measured space thus making easier the understanding of the behavior of the instrument and its limits. vTAS supports both the classical TAS geometry and the multiplexed geometry of FLATCONE. Other geometries are available through the vTAS suite described below. Simulation mode: vTAS allows experimentation with sample parameters, for example the Miller indices of the unit cell, whilst maintaining a representation of the instruments physical state, for example the location of the walls around the instrument, and its angular limits. The instrument resolution function is computed using the Cooper Nathan's method. A yet untested McStas like Monte Carlo approach is also available but for the bundled version only. Data viewer mode: vTAS is capable of reading ILL TAS data files. It displays both the data and the corresponding instrument configuration. Ref.: "The vTAS suite: a simulator for classical and multiplexed three-axis neutron spectrometers" M. Boehm, A. Filhol, Y. Raoul, J. Kulda, W. Schmidt, K. Schmalzl, Nuclear Inst. and Methods in Physics Research, A (2013) 697, 40-44. The installation location is /usr/local/vtas There are 3 interfaces: vTAS, vUFO and vIMPS |
wcs2kml [ 0.2.1 trusty/xenial ] [ 0.2.1 bionic ] |
wcs2kml -
Converts astrophysical images into a Sky in Google Earth
friendly format https://code.google.com/archive/p/wcs2kml/ License: Apache 2 |
Professional astronomers typically store their imaging data
in a binary format called FITS that has internal headers
known as a WCS (World Coordinate System) that specify the
location of the image on the sky. This project consists of an API and several tools for converting FITS images with WCS information into imagery that can be viewed directly in Sky in Google Earth. The conversion involves warping the input image from its native spherical coordinate system to the lat-long coordinate system and writing out an accompanying KML document describing the location of the image on the sky. This was compiled from the original wcs2kml source code, with a few patches to adapt to libpng16. Source code is included as well as Makefile in /usr/share/doc/wcs2kml |