[ase-users] ASAP version 3.10.0 released.

[Jakob Schiøtz]

Dear all,

I have released a new version of Asap today - version 3.10.0.  

Asap is a calculator for doing large-scale molecular dynamics.  It supports a number of interatomic potentials, in particular Effective Medium Theory.  Asap also extends ASE to handle multi-million-atom simulation where you need to distribute the atoms among the processors.

The main new features of Asap 3.10.0 are

* Much easier installation: just to 'pip install —user asap3’.  Previously, installing Asap was a black art.

* Asap now supports Python 3.  Python 2.6 and 2.7 are still supported, but who knows for how much longer...

* A large number of small improvement, the largest is probably the inclusion of Polyhedral Template Matching for analysing crystal structures of large materials simulations.


CAVEATS:

This is the first version supporting Python 3.  There may be interesting bugs I have not yet found.

This is the first version being installable as a civilised Python package.  There may be platforms where this does not work, and I would appreciate your feedback.

OpenKIM.org support is not compiled in when installing with pip - and currently only works with Python 2.

The same goes for OpenMP parallelization (which is kind of flaky anyway).  The “normal” MPI parallelization works well, and is enabled if MPI is installed, regardless of Python version and installation method.

These points will be addressed in future release.


LINKS:

Asap main page: https://wiki.fysik.dtu.dk/asap/asap
Installation instructions: https://wiki.fysik.dtu.dk/asap/Installation


Best regards

Jakob
 

--
Jakob Schiøtz, professor, Ph.D.
Department of Physics
Technical University of Denmark
DK-2800 Kongens Lyngby, Denmark
http://www.fysik.dtu.dk/~schiotz/