- News -

Jul 29 2022A new TRAVIS release with many new features is available:
  • TRAVIS can now read VASP file formats (POSCAR, XDATCAR).
  • Implemented a hierarchical cluster analysis for the condensed phase (paper will follow soon).
  • Module for computing resonance Raman spectra (tutorial will follow soon).
  • Voronoi integration is now more robust for symmetric structures (added position jitter and more diagnostics).
  • Better support for non-standard core charges in .voronoi files.
  • Small improvements to plane projection plots.
  • Fixed a bug with reading cell vectors from XYZ file comment lines.
  • Fixed a small issue in the structure factor module (swapped columns in output file).
  • Many more small improvements and bugfixes.
May 21 2021A new TRAVIS release with many new features is available:
  • Our novel two-step approach for optimized Voronoi atom charges is now available (see article).
  • Reworked the structure factor module for more convenience and additional features.
  • Implemented a module to compute Raman spectra of inorganic solids from total cell polarizabilities (first application here).
  • Can now read LAMMPS trajectories with much more flexibility.
  • Added support for GROMACS .gro trajectories.
  • Added support for DCD trajectories from CP2k and ORCA MD.
  • Can now read non-orthorhombic cell vectors from NpT cell files.
  • Many more small improvements and bugfixes.
Jun 03 2020Uploaded a hotfix version (May 04 HF2) which fixes a bug with computing multiple MSDs at once. Results are not affected.
May 16 2020Uploaded a hotfix version (May 04 HF1) which fixes a bug with the configuration file. Results are not affected.
May 04 2020

("may the force" (-: )

  • Added many new features to the public version (see our recent article). Some examples:
    • Aggregation Topology and Sankey diagrams
    • Connection Matrix analysis
    • Correlation plots for CDFs
    • Plane Projection analysis with vector fields
    • Long-range RDFs
  • Many bug fixes and improvements "under the hood".
  • Fixed a small bug with compressing position trajectories in BQB format.
Apr 22 2020Our new open access article on TRAVIS has been published. It describes many of the new features and algorithms which have been added to TRAVIS within the last nine years. Please have a look. A new TRAVIS release will be available very soon.
Mar 11 2020There is a new section on Martin Brehm's research homepage which lists all work that cites TRAVIS (currently 403 publications by 831 different authors). Author and journal statistics are available, and the articles can be filtered by the specific TRAVIS analyses they have used. Great way to see how TRAVIS is used in the community!
Jan 01 2019
  • Added computation of some order parameters to public version (see this article Figures 4 and 5).
  • Fixed a bug concerning the BQB file index.
  • Fixed a crash in the spectroscopy module for very small timesteps.
  • Reverted RDF normalization to original version (see Jun 2018 release).
Oct 25 2018
  • TRAVIS can now compute reorientation dynamics with the 2nd Legendre polynomial.
  • Fixed a problem with activating the new hydrogen bond analysis.
  • Fixed a crash when computing van Hove correlation functions (results were not affected).
Oct 22 2018An updated tutorial on vibrational spectroscopy with CP2k and TRAVIS is finally online.
Oct 02 2018Bugfix: Forgot to enable reading of BQB position trajectories.
Oct 01 2018
  • TRAVIS now supports the BQB compressed trajectory format (see article).
  • Ion pair analysis and and new hydrogen bond analysis (including diffusion correction, see article) are now available.
  • Added option to write time series of single atom Voronoi properties.
  • Fixed a bug in computing power spectra with the new spectroscopy module.
Jun 04 2018
  • Velocity distributions, autocorrelations, and power spectra now can be decomposed into cartesian components.
  • Fixed a bug with large atom counts in the structure factor module.
  • Fixed a bug with intermolecular RDF uniform density when reference molecule equals observed molecule.
  • Atomic masses are more accurate now.
  • Fixed some compiler warnings with GCC 8.1 and Clang.
  • Some more small fixes and improvements.
Aug 12 2017
  • Added new spectroscopy module (including bulk phase ROA spectra), see article.
  • Added fixed plane projection analysis.
  • TRAVIS can now (again) read atom velocities from file.
  • Better handling of custom atom labels from force field MD.
  • Molecule recognition is much faster now.
  • Many more small improvements and fixes.
Oct 13 2016Fixed a bug in writing volumetric data (e.g., SDFs) to PLT files. Cube files were not affected.
Oct 02 2016Fixed some compiler warnings due to strict compiler default flags on Debian.
Sep 19 2016Fixed a compile-time error that appeared with GCC 6.2.
Sep 04 2016
  • Fixed a critical bug in intermittent autocorrelation functions. Please consider recalculating your older intermittent ACFs.
  • Added ability to rename individual atoms and add comments in trajectory processing ("proc").
  • Switched some internal data structures to double precision.
  • Some more small improvements and fixes.
Feb 23 2016
  • Added calculation of VCD spectra to public version (see article).
  • Added Voronoi integration of electron density for dipole moments to public version (see article).
  • Some small bug fixes.
Jan 01 2016
  • Fixed a critical bug in SDF computation. All SDFs of periodic systems have been concerned. Please check your results.
  • Added ability to read atomic charges from 4th column of LAMMPS trajectories.
  • Molecular dipole vectors can now (again) be used in angular analyses.
  • Fixed a bug with fluctuating atom charges in non-neutral molecules.
  • Fixed compatibility of .dot files with newer versions of GraphViz.
  • Several small fixes and improvements.
Nov 07 2015
  • Added structure factor calculation to public version.
  • Different print levels for Voronoi analysis avoid unnecessary output.
  • Domain analysis now writes histograms of all quantities.
  • Improved handling of Wannier centers in non-orthorhombic boxes.
  • Normal coordinate analysis now writes results even if not converged.
Sep 16 2015
  • Added Domain Analysis feature to the public version (see article).
  • Fixed a crash when trying to rename unknown elements.
  • Several small bugfixes and improvements.
Feb 05 2015
  • Reworked handling of character strings: No more buffer overflows when many observations are involved.
  • Ability to read cell geometry from comment line of XYZ files.
  • Added element data for Lanthanides and Actinides.
Jan 21 2015
  • File names which are too long for the file system are now truncated.
  • Fixed a bug which occured when combining many different observations.
Oct 21 2014Fixed a crash in the Raman module in conjunction with some trajectory formats. The content of Raman spectra is not affected by this bug.
Oct 09 2014
  • Fixed a (seldomly occuring) bug in the PDB/LAMMPS/DLPOLY file parsers.
  • Some general stability/performance improvements.
Sep 02 2014Fixed a bug in writing XYZ trajectories of periodic molecules (polymers, lattices).
Sep 01 2014
  • Introduced ability to handle non-orthorhombic simulation cells.
  • Added new CDF channels: Point-line distance and point-plane distance.
  • Implemented decomposition of MD-derived power spectra into normal modes.
  • Introduced support for reading Amber trajectories (at least one format).
  • Plot files are now compatible to Wolfram Mathematica 8/9.
  • Fixed bugs in the parser for xyz and mol2 files.
  • Some more bugfixes and general improvements.
Jan 17 2014
  • Added new analysis: Plane Projection Distribution Function.
  • Added more options for processing trajectories ("proc").
  • Fixed a few bugs.
Nov 15 2013
  • Improved the "cut cluster" and "reference environment" analyses.
  • TRAVIS now writes its PID to the logfile on Linux.
  • Fixed a few bugs.
Sep 19 2013Fixed another bug in the PDB file parser. (*sigh*)
Sep 07 2013
  • Fixed a bug related to Intermittent Lifetime Functions with finite gap size.
  • Fixed a bug in the PDB file parser.
  • Several minor improvements.
Jul 20 2013
  • Added new analysis: Fixed Plane Density Profiles.
  • X, Y, Z contributions to MSDs can now be calculated separately.
  • Some changes in the Raman module.
  • TRAVIS now supports DLPOLY trajectories with velocity/force information.
  • Several bugfixes (coordinate unwrapping, custom virtual atoms, ...).
Jul 06 2013A short tutorial on the calculation of infrared as well as Raman spectra from MD is online.
Jul 04 2013TRAVIS now is listed in the Arch Linux User Repository.
May 30 2013
  • Added stream mode for direct streaming of position data into TRAVIS through named pipe.
  • Added +/- correlation plot to CDFs.
  • Several minor improvements (IR spectra, RDF normalisation, ...)
  • Several bugfixes (Conditions in CDFs, Van Howe correlation function, ...)
Jan 23 2013
  • Added module for calculation of IR and Raman spectra.
  • Several minor improvements (MSD, dipoles from Wannier centers, molecule recognition, ...)
  • Several bugfixes (reading PDB files, dihedral angles, Van Howe correlation function, ...)
Dec 24 2012
  • Added additional Gnuplot output for contour plots (Mathematica no longer required).
  • Introduced configuration file "travis.conf" to control default behavior.
  • Better support for custom atom labels.
  • Better support for non-periodic systems.
  • Fixed several bugs.
Nov 19 2012The TRAVIS homepage has moved to http://www.travis-analyzer.de
Jul 26 2012
  • Fixed a bug in the PDB file parser.
  • Added support for writing SDF data in units of uniform particle density.
  • Fixed a bug in the SDF calculation module:
    Please Note: All SDF iso-values (unit nm^-3) were too large for a factor of 8. This was fixed. Please take care.
Jul 07 2012
  • TRAVIS can now read LAMMPS and DLPOLY trajectories.
  • Added direct computation of diffusion coefficients (linear fit to MSD).
  • Fixed several bugs.
May 04 2012
  • Moved uncommon questions to "advanced mode" - easier handling.
  • Fixed several bugs.
  • Improved support for 3D CDFs.
Feb 14 2012
  • TRAVIS can now handle more than 32768 atoms.
  • Introduced pseudo-molecules for more flexibility.
  • Improved handling of custom atom labels.
  • Better checking for memory overflow.
  • Fixed several bugs.
Oct 07 2011
  • Fixed a bug in the ring system processing.
  • Improved tick placement in contour plots.
  • Improved input of complex structural conditions.
  • Added support for non-rectangular structural conditions.
Oct 06 2011
  • Fixed several bugs.
  • Removed dependency on malloc.h, which was missing on some systems.
  • TRAVIS now recognizes ring systems and automatically defines ring centers.
  • All scalar quantities may now be calculated also as first or second time derivative.
Aug 11 2011Fixed a bug in UniteMolecules() and in the command line parser.
Aug 09 2011Fixed some "const char*" warnings and errors on newer compiler versions.
Aug 01 2011First public version of TRAVIS can be downloaded.
Apr 18 2011The homepage of TRAVIS is online.