• 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.

• 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.

("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.

• 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).

• TRAVIS can now compute reorientation dynamics with the 2^nd 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).

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• Added Domain Analysis feature to the public version (see article).
• Fixed a crash when trying to rename unknown elements.
• Several small bugfixes and improvements.

• 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.

• File names which are too long for the file system are now truncated.
• Fixed a bug which occured when combining many different observations.

• Fixed a (seldomly occuring) bug in the PDB/LAMMPS/DLPOLY file parsers.
• Some general stability/performance improvements.

• 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.

• Added new analysis: Plane Projection Distribution Function.
• Added more options for processing trajectories ("proc").
• Fixed a few bugs.

• Improved the "cut cluster" and "reference environment" analyses.
• TRAVIS now writes its PID to the logfile on Linux.
• Fixed a few bugs.

• Fixed a bug related to Intermittent Lifetime Functions with finite gap size.
• Fixed a bug in the PDB file parser.
• Several minor improvements.

• 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, ...).

• 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, ...)

• 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, ...)

• 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.

• 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.

• TRAVIS can now read LAMMPS and DLPOLY trajectories.
• Added direct computation of diffusion coefficients (linear fit to MSD).
• Fixed several bugs.

• Moved uncommon questions to "advanced mode" - easier handling.
• Fixed several bugs.
• Improved support for 3D CDFs.

• 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.

• 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.

• 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.