ASAP - As Soon As Possible

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ASAP is a calculator for doing large-scale classical molecular dynamics within the Atomic Simulation Environment (ASE).

Asap supports Python 3.9 or later. Asap can be installed with pip install asap3.

ASAP currently implements:

  • The Effective Medium Theory (Effective Medium Theory (EMT)) potential for the elements Ni, Cu, Pd, Ag, Pt and Au (and their alloys). There is also experimental support for CuMg and CuZr alloys.

  • Support for all models published by the OpenKIM.org project. Currently, more than 150 potentials are available this way. See the page OpenKIM support.

  • A number of experimental or in-development potentials.

ASAP supports simulations on parallel clusters. Simulations with hundreds of CPU cores are possible with little overhead.

License: Asap is released under the GNU Lesser General Public License (LGPL). Older versions were released under the GPL. See the page License: ASAP is Free Software for details.

Getting started

Information for users at DTU

The name

ASAP stands for As Soon As Possible, reflecting that simulations with Asap should be fast and flexible, so you get the result as soon as possible. New features should be implemented as soon as possible, but not before they are needed.

An alternate interpretation of ASAP is “Accelerated Simulations and Potentials (for the Atomic Simulation Environment)”.

News (see also the Change log)

  • Version 3.13.7 released 5. April 2025. Make some analysis tools work with very small unit cells: FullNeighborList, PTM and CoordinationNumbers.

  • Version 3.13.6 released 31. January 2025. Support two new NVT dynamics algorithms (Bussi and NoseHooverChainNVT) and one new NpT dynamics (IsotropicMTK). Bussi requires ASE 3.24.0, the two other require yet-to-be-released ASE 23.25.0.

  • Version 3.13.5 released 11. October 2024. Support numpy version 2.X (1.X is still working).

  • Version 3.13.4 released 28. February 2024. Fix installation issue and compatibility with ASE master branch.

  • Version 3.13.3 released 30. January 2024. Fixes bad compiler optimization with Intel OpenAPI compilers (would otherwise crash).

  • Version 3.13.2 released 20. October 2023. Fix broken OpenKIM installation in version 3.12.1. Allow more than 2 billion atoms in parallel simulations.

  • Version 3.13.1 released 20. June 2023. More robust installation. Docs in Sphinx / readthedocs.io.

Older news: See the Change log.