Differences between asap version 2 and 3.

IMPORTANT: Read this ONLY if you are currently an Asap version 2 user. Most of the differences are complications that have disappeared in Asap 3!

Features of Asap 3.

  • A drop-in calculator for the Atomic Simulation Environment.
    • EMT potential for late transition metals (column 1B and IIB).
    • Lennard-Jones potential.
  • Molecular dynamics in the NVE, NVT, NpT and NpE ensembles.
  • On-the-fly radial distribution functions.
  • Access to neighbor lists in Python.
  • Support for multi-core processors using multithreading (good performance on two cores/cpu, acceptable on four).

Missing features in Asap 3.

The following features are still missing in Asap 3 (in the expected order of appearance):

  • User-specified EMT parameters (only a few "standard" alternatives are provided).
  • Metallic-glass EMT parameters.
  • Common Neighbor Analysis.
  • Restart of NPT Dynamics.
  • Efficient I/O for very large systems.

The following features are missing, and may not be implemented in Asap 3:

  • Molybdenum potential.
  • Brenner potential (The Asap 2 version is buggy).

Main differences between version 2 and 3.

In version 3, the following has changed:

  • Uses ASE version 3 and NumPy arrays in stead of ASE version 2 and Numeric arrays.
  • No special ListOfAtoms object, asap 3 uses the ase Atoms object.
  • Class methods are in lower case: object.some_method() instead of object.SomeMethod().
  • Easier installation, SWIG is no longer required.
  • Works with Python 2.3 or later on 32 bit and 64 bit machines, whereas Asap 2 fails with Python 2.5 or later on 64 bit machines.

Asap: Differences between asap version 2 and 3 (last edited 2010-11-01 11:03:34 by localhost)