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.