Release notes

Development version in trunk

trunk.

  • ...

Version 3.9.0

28 May 2015: tags/3.9.0.

Version 3.8.0

22 October 2013: tags/3.8.0.

  • ASE’s gui renamed from ag to ase-gui.
  • New STM module.
  • Python 2.6 is now a requirement.
  • The old ase.structure.bulk() function is now deprecated. Use the new one instead (ase.lattice.bulk()).
  • We’re now using BuildBot for continous integration: https://ase-buildbot.fysik.dtu.dk/waterfall
  • New interface to the JDFTx code.

Version 3.7.0

13 May 2013: tags/3.7.0.

Version 3.6.0

24 Feb 2012: tags/3.6.0.

  • ASE GUI translations added, available: da_DK, en_GB, es_ES.
  • New function for making surfaces with arbitrary Miller indices with the smallest possible surface unit cell: ase.lattice.surface.surface()
  • New ase.lattice.bulk() function. Will replace old ase.structure.bulk() function. The new one will produce a more natural hcp lattice and it will use experimental data for crystal structure and lattice constants if not provided explicitely.
  • New values for ase.data.covalent_radii from Cordeo et al..
  • New command line tool: GPAW command line tool and tests based on it: abinit, elk, fleur, nwchem.
  • New crystal builder for ase-gui
  • Van der Waals radii in ase.data
  • ASE’s GUI (ase-gui) now supports velocities for both graphs and coloring
  • Cleaned up some name-spaces:
    • ase now contains only Atoms and Atom
    • ase.calculators is now empty

Version 3.5.1

24 May 2011: tags/3.5.1.

  • Problem with parallel vibration calculations fixed: Ticket #80.

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.

Version 3.4.1

11 August 2010: tags/3.4.1.