Atomistica is a library of interatomic potentials. It is designed to be plugged into different simulation environments. We currently support the Atomic Simulation Environment (ASE) and the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). A list of interatomic potentials can be found here.
Build status
Usage
Atomistica can be used in two distinct manners. It is recommended to compile the ASE interface first and run the tests in the "tests" subdirectory. (See ASE intructions below.)
Currently supported simulation environments are...
-
...the Atomistic Simulation Environment
(ASE - see https://wiki.fysik.dtu.dk/ase/)- Build instructions are in README.PYTHON
- Examples are in examples/ASE
- Tests are in tests
-
...the Large-scale Atomic/Molecular Massively Parallel Simulator
(LAMMPS - see https://lammps.sandia.gov/)- Build instructions are in README.LAMMPS
- Examples are in examples/LAMMPS
You need the following packages:
- Python 2.6.0 or greater (Python is needed even if you do not compile the Python interface to auto-generate parts of the source code)
Contact
This software is developed at Karlsruhe Institute of Technology and Fraunhofer IWM. Please write to Lars Pastewka (lars.pastewka@kit.edu) for questions and suggestions. A complete list of contributors can be found here.