Version 3.5.0
13 April 2011: tags/3.5.0.
- Improved EMT potential: uses a
NeighborList object and is
now ASAP compatible.
- BFGSLineSearch is now the default
(QuasiNewton==BFGSLineSearch).
- There is a new interface to the LAMMPS molecular dynamics code.
- New phonons module.
- Van der Waals corrections for DFT, see GPAW usage.
- New BundleTrajectory added.
- Updated GUI interface:
- Stability and usability improvements.
- Povray render facility.
- Updated expert user mode.
- Enabled customization of colours and atomic radii.
- Enabled user default settings via ~/.ase/gui.py.
- Database library expanded to include:
- The s22, s26 and s22x5 sets of van der Waals bonded dimers and
complexes by the Hobza group.
- The DBH24 set of gas-phase reaction barrier heights by the Truhlar
group.
- Implementation of the Dimer method.