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TRAVIS Changelog

 

 

Date Information
13.10.2016
(Travis 1.14.0)
  • Fixed a bug in writing volumetric data (e.g., SDFs) to PLT files. Cube files were not affected.
02.10.2016
(Travis 1.14.0)
  • Fixed some compiler warnings due to strict compiler default flags on Debian.
19.09.2016
(Travis 1.14.0)
  • Fixed a compile-time error that appeared with GCC 6.2.
04.09.2016
(Travis 1.14.0)
  • 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.
23.02.2016
(Travis 1.13.0)
  • 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.
01.01.2016
  • 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.
07.11.2015
  • 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.
16.09.2015
  • Added Domain Analysis feature to the public version (see article).
  • Fixed a crash when trying to rename unknown elements.
  • Several small bugfixes and improvements.
05.02.2015
  • 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.
21.01.2015
  • File names which are too long for the file system are now truncated.
  • Fixed a bug which occured when combining many different observations.
21.10.2014
  • Fixed a crash in the Raman module in conjunction with some trajectory formats. The content of Raman spectra is not affected by this bug.
09.10.2014
  • Fixed a (seldomly occuring) bug in the PDB/LAMMPS/DLPOLY file parsers.
  • Some general stability/performance improvements.
02.09.2014
  • Fixed a bug in writing XYZ trajectories of periodic molecules (polymers, lattices).
01.09.2014
  • 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.
17.01.2014
  • Added new analysis: Plane Projection Distribution Function.
  • Added more options for processing trajectories.
  • Fixed a few bugs.
15.11.2013
  • Improved the "cut cluster" and "reference environment" analyses.
  • TRAVIS now writes its PID to the logfile on Linux.
  • Fixed a few bugs.
19.09.2013
  • Fixed another bug in the PDB file parser.
07.09.2013
  • Fixed a bug related to Intermittent Lifetime Functions with finite gap size.
  • Fixed a bug in the PDB file parser.
  • Several minor improvements.
20.07.2013
  • 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, ...).
30.05.2013
  • 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, ...)
23.01.2013
  • 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, ...)
24.12.2012
  • 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.
26.07.2012
  • 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.
07.07.2012
  • TRAVIS can now read LAMMPS and DLPOLY trajectories.
  • Added direct computation of diffusion coefficients (linear fit to MSD).
  • Fixed several bugs.
04.05.2012
  • Moved uncommon questions to "advanced mode" - easier handling.
  • Fixed several bugs.
  • Improved support for 3D CDFs.
14.02.2012
  • 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.
07.10.2011
  • 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.
11.08.2011
  • Fixed a bug in UniteMolecules() and in the command line parser.
09.08.2011
  • Fixed some "const char*" warnings and errors on newer compiler versions.
01.08.2011
  • First public version of TRAVIS can be downloaded.
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