ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

As a developer, you should subscribe to all ASE related Mailing Lists.
11.1 Development topics
11.1.1 Release notes
Development version in trunk
trunk.
CHAPTER
ELEVEN
ASE DEVELOPMENT
• Important backwards incompatible change: The ase.lattice.surface.surface() function now returns a righthanded
unit cell.
• Mopac interface added.
• Gaussian interface added.
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: Command line tools and tests based on it: abinit, elk, fleur, nwchem.
• New crystal builder for ag
• Van der Waals radii in ase.data
• ASE GUI (ag) 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
185