Asap version 3.11.3 supporting OpenKIM 2.0.0.beta3 released.
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Jakob Schiøtz
Dec 21, 2018, 7:39:19 AM12/21/18
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Dear all,
I have released Asap version 3.11.3. Asap is an extension to the Atomic Simulation Environment which includes a number of potentials, including a generic interface to OpenKIM models. It also extends ASE to allow massively parallel simulations with domain decomposition.
Asap now uses OpenKIM version 2.0.0.beta3, and the simpler memory management in OpenKIM 2 has removed some issues with some KIM models in parallel simulations.
Asap can be installed with pip:
python3 -m pip install --user ase
python3 -m pip install --user asap3
See also https://wiki.fysik.dtu.dk/asap
Best regards
Jakob
--
Jakob Schiøtz, professor, Ph.D.
Department of Physics
Technical University of Denmark
DK-2800 Kongens Lyngby, Denmark
http://www.fysik.dtu.dk/~schiotz/
I have released Asap version 3.11.3. Asap is an extension to the Atomic Simulation Environment which includes a number of potentials, including a generic interface to OpenKIM models. It also extends ASE to allow massively parallel simulations with domain decomposition.
Asap now uses OpenKIM version 2.0.0.beta3, and the simpler memory management in OpenKIM 2 has removed some issues with some KIM models in parallel simulations.
Asap can be installed with pip:
python3 -m pip install --user ase
python3 -m pip install --user asap3
See also https://wiki.fysik.dtu.dk/asap
Best regards
Jakob
--
Jakob Schiøtz, professor, Ph.D.
Department of Physics
Technical University of Denmark
DK-2800 Kongens Lyngby, Denmark
http://www.fysik.dtu.dk/~schiotz/
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