OpenKIM Sprint I: Development of OpenKIM Python Packages

August 06 - 10, 2018

Content

Overview

Advisory:

Applications will not be accepted for this coding sprint.

Organizers:

Packages are in development which make it possible to interface with the OpenKIM system from Python. This includes the ability to call KIM models (interatomic potentials) from Python and a package for remotely accessing and analyzing data (model predictions and first principles reference data) archived on openkim.org. We envision three packages: (1) “kimpy” providing lowlevel access to the KIM API; (2) “kimcalculator” enabling KIM models to be used with the popular Python-based Atomic Simulation Environment (ASE) (https://wiki.fysik.dtu.dk/ase/); and (3) “kimanalysis” for performing queries and analyses of openkim.org data. Preliminary versions of kimpy and kimcalculator have been developed and are currently being used in openkim.org. For example, the OpenKIM verification check system makes use of these packages (see https://openkim.org/about-verification-checks/). A web-based query system for openkim.org data has also been developed (see https://query.openkim.org/). The objective of this coding sprint is to bring together Python and ASE experts to finalize KIM-based Python packages and to release them publicly. This will make KIM models and data accessible to the Python community greatly extending the OpenKIM user base.

Participants

Name	Department	Affiliation
Andrew Akerson	Department of Aerospace Engineering and Mechanics	University of Minnesota, Twin Cities
Noam Bernstein	Center for Materials Physics and Technology	Naval Research Laboratory
Ryan Elliott	Department of Aerospace Engineering and Mechanics	University of Minnesota, Twin Cities
Lucas Hale	Thermodynamics and Kinetics Group	National Institute of Standards and Technology
Dan Karls	Department of Aerospace Engineering	University of Minnesota, Twin Cities
Neil Khadilkar		Wayzata High School
Steen Lysgaard	Department of Energy Conversion and Storage	Technical University of Denmark
Brian McGuigan	Department of Mechanical Science and Engineering	University of Illinois at Urbana-Champaign
Subrahmanyam Pattamatta	Department of Aerospace Engineering and Mechanics	University of Minnesota, Twin Cities
Judith Rommel	Department of Chemistry	University of Cambridge
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