|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 2018||An updated tutorial on vibrational spectroscopy with CP2k and TRAVIS is finally online.|
|Oct 02 2018||Bugfix: 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 2016||Fixed a bug in writing volumetric data (e.g., SDFs) to PLT files. Cube files were not affected.|
|Oct 02 2016||Fixed some compiler warnings due to strict compiler default flags on Debian.|
|Sep 19 2016||Fixed 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 2014||Fixed 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 2014||Fixed 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 2013||Fixed 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 2013||A short tutorial on the calculation of infrared as well as Raman spectra from MD is online.|
|Jul 04 2013||TRAVIS 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 2012||The 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 2011||Fixed a bug in UniteMolecules() and in the command line parser.|
|Aug 09 2011||Fixed some "const char*" warnings and errors on newer compiler versions.|
|Aug 01 2011||First public version of TRAVIS can be downloaded.|
|Apr 18 2011||The homepage of TRAVIS is online.|