KIM Quarterly Update (April 2018)

16-Apr-2018

After a long hiatus, we are restarting the "KIM Quarterly Updates."  These announcements will be sent out every three months with a description of recent key developments in the OpenKIM project, and planned next steps.

Recent Developments

  • In early January, we significantly improved our website interface and updated content. If you haven't visited in awhile, check out https://openkim.org.
  • We published the results of a "Survey on the Future of Molecular Simulations" that we just conducted. The results are very interesting! See details here: https://openkim.org/news/2018-03-30/
  • A unique "Verification Checks" (VCs) system was launched. VCs are computations that check the coding integrity of interatomic models archived in openkim.org. Examples include numerical derivative checks, memory leaks, thread safety, model continuity, and so on. The results are displayed as grades in a dashboard on every model page. See details here: https://openkim.org/news/2017-12-18/
  • After an intensive development period, our back-end computational infrastructure is now fully functional and largely automated. As a result, you will see new models and tests published regularly. Recent releases include linear thermal expansion and stacking energies in cubic crystals (see https://openkim.org/news/2018-03-14/) and vacancy formation and migration energies (see https://openkim.org/news/2018-04-13/).
  • A new discussion forum for interacting with model developers was launched. The OpenKIM Directory of Interatomic Model Developers (https://openkim.org/model-developer-directory/) contains over sixty developers of interatomic potentials. The forum provides users with a way to contact these developers and ask questions about potentials. See details here: https://openkim.org/news/2018-01-02/
  • There have been multiple releases of the KIM API with new capabilities and bug fixes. A major new feature is a flexible Collections Management user utility for building and installing OpenKIM models. The latest version is 1.9.4. See details here: https://openkim.org/news/2018-04-09/

Coming Soon

  • A virtual machine for KIM development (KIM User VM) will be released that will allow a user to develop KIM models and tests using the same features available on openkim.org. The KIM User VM also contains useful utilities to help in the development process.
  • We are working hard on version 2.0 of the KIM API. This is a major new implementation that is dramatically simpler to use than the 1.x generation. A beta release will be issued later this spring. A major effort to update our content will follow soon after. If you are interested in participating, email us at api@openkim.org
  • A major development in the works is support for a new class of models we call "Simulator Models" (SMs). SMs are interatomic models that are native to specific codes (like LAMMPS) that cannot yet be supported via the KIM API. Support for SMs means we will be able to archive native models, perform verification checks on them, and obtain their predictions for material properties via KIM Tests.
  • We will be holding three intensive coding sprints this summer that are expected to generate many useful new capabilities including Python packages for accessing OpenKIM content and using KIM models in other codes (like ASE), binary packages for installing the KIM API and KIM models, and web queries to obtain OpenKIM content from within input scripts to simulator codes (like LAMMPS).

Stay In Touch

  • We have transitioned to using MailChimp as our email service provider for staying in touch with KIM Members. This allows users to easily change their mail preferences. They can choose to receive all messages (about once a week on average), just the Quarterly Update and important messages, only important messages, or completely opt out of emails. If you are not a KIM member yet, you can join here: https://openkim.org/new-account
  • If you want to be kept up-to-date on all OpenKIM developments, follow our Twitter feed at https://twitter.com/openkimnews
  • We always welcome input. For contact information see https://openkim.org/contact/