Release Notes

version info
(cvs) addded keyword linear_interpolation to AdaptiveNudgedElasticBand

added forces keyword to VTKPlotAtoms.

VMD(atoms) use cube file for getting unitcell information to VMD

An UnextrapolatedEnergy filter for DFT calculations has been added.

Added example of running AdaptiveNudgedElasticBand.

Added trajectories and nebfit to NEB example.

Added timing info to keyword QN in quasi-Newton.

Optional PlotName in the equation of state plot to identify plot.

2.1 Added AdaptiveNudgedElasticBand

Added QuasiNewton

Simplified Wannier module

Added trajectory2xyx tool and IO/

Added spin and kpoints to the Wannier class

Added xyz2trajectory


Added Vibrational module

Added Wannier module

Changed method names containing

Wavefunction to WaveFunction.

0.9.1 fixed bugs in distribution (missing Tools)
0.9 change in user interface: ASE Visualization, Filters,IO and Dynamics modules do not import submodules.
0.8 Added magnetic moments to NetCDFTrajectory.
0.7 The first release.