AiiDA plugin for ASE

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Description

The plugin is available at http://github.com/aiidateam/aiida-ase

ASE (Atomic Simulation Environment) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. The ASE code is freely available under the GNU LGPL license (the ASE installation guide and the source can be found here).

Besides the manipulation of structures (Atoms objects), one can attach calculators to a structure and run it to compute, as an example, energies or forces. Multiple calculators are currently supported by ASE, like GPAW, Vasp, Abinit and many others.

In AiiDA, we have developed a plugin which currently supports the use of ASE calculators for total energy calculations and structure optimizations.

If you use AiiDA or this plugin for your research, please cite the following work:

Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci 111, 218-230 (2016); https://doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.

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