[ase-users] ASE-3.2 released

Jens Jørgen Mortensen jensj at fysik.dtu.dk
Fri Sep 4 10:53:36 CEST 2009


Hi!

After five months of hard work, we finally have a new stable version of
ASE.  Thanks to everyone who has contributed with bug-reports, tests,
ideas and code.

This release contains a lot of bug-fixes and also major work on VTK,
Jacapo, ELK, the transport module and many other things that I can't
remember right now - sorry about that.

VERY IMPORTANT:
The functions in ase.lattice.surface now add the same amount of vacuum
to both sides of the slab, and are thus now consistent with
atoms.center(vacuum=XXX).  So, after and update to ASE-3.2, you will get
twice as much vacuum in your calculation as before.  You may not want
that, as it could be unnecessary and expensive!

ALSO IMPORTANT:
With ASE-3-1, "from ase import *" would import all names also from the
NumPy module.  This is no longer the case.  If you need NumPy
functionality in you script, you should do an "import numpy as np" and
prefix all numpy names with "np." (like np.linspace).

The naming of structure optimizers was also changed a bit.  You can read
about it here:

 https://wiki.fysik.dtu.dk/ase/ase/optimize.html

Good luck with the update!
Jens Jørgen





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