OpenKIM Sprint III: Simulator Support for KIM API 2.0 and Simulator Models

August 20 - 24, 2018

Content

Overview

Advisory:

Applications will not be accepted for this coding sprint.

Organizers:

The OpenKIM project has recently released version 2.0.0-alpha.0 of the KIM API package (https://openkim.org/news/2018-01-18/). Interatomic models that conform to the KIM API work seamlessly with major simulation codes ("Simulators") that support the standard. Version 2.0.0 is a major rewrite of the API that dramatically simplifies it and adds important new features. In addition, the OpenKIM system is currently being extended to support “Simulator Models” (SMs). An SM is an interatomic model that is available only within a particular simulator (as opposed to models that conform to the KIM API and can work with all simulators that support the KIM standard). KIM SMs will undergo similar testing and verification as KIM-compliant models. Many important models are currently only available within a single simulator; hence the interest in SMs. The results for SMs as well as KIM-compliant models are available via web calls using the KIM query system (https://query.openkim.org/). The objective of this coding sprint is to work with major simulator developers including LAMMPS, ASAP, libAtoms/QUIP, GULP, DL_POLY, IMD and HOOMD to (1) update their codes to support version 2.0.0 of the KIM API; (2) add support for SMs; (3) add support for queries of KIM data from simulator input files; and (4) integrate KIM API setup into their installation process. This is an important step in increasing OpenKIM adoption.

Participants

Name	Department	Affiliation
Andrew Akerson	Department of Aerospace Engineering and Mechanics	University of Minnesota, Twin Cities
Moon-Ki Choi	Department of Aerospace Engineering and Mechanics	University of Minnesota, Twin Cities
Ryan Elliott	Department of Aerospace Engineering and Mechanics	University of Minnesota, Twin Cities
Julian Gale	School of Molecular and Life Sciences	Curtin University of Technology
Anton Gladkyy	Science Team Division	Debian
Ben Haley		Purdue University
Dan Karls	Department of Aerospace Engineering	University of Minnesota, Twin Cities
Neil Khadilkar		Wayzata High School
Axel Kohlmeyer	Institute for Computational Molecular Science (035-07)	Temple University
Berk Onat	School of Engineering	University of Warwick
Subrahmanyam Pattamatta	Department of Aerospace Engineering and Mechanics	University of Minnesota, Twin Cities
Jakob Schiotz		Technical University of Denmark
Daniel Schopf	Department of Software Engineering	Cinemo GmbH
Ellad Tadmor	Department of Aerospace Engineering and Mechanics	University of Minnesota, Twin Cities
Mingjian Wen	Department of Aerospace Engineering and Mechanics	University of Minnesota, Twin Cities