30-Apr-2025
Welcome to the second KIM Quarterly Update for 2025! We hope your year has been going well so far. We would like to inform you of some recent and upcoming developments in OpenKIM and related projects.
Announcements
- The KIM API has been updated with improved support for large parameter files. This is an increasingly necessary feature given the proliferation of machine learning interatomic potentials. The change log is here. See Obtaining KIM Models for instructions on how to install the latest version (2.4.1).
- The KIM-based learning-integrated fitting framework (KLIFF) has reached the milestone 1.0 release, including many new features, bug fixes, and enhancements. For a full list see the change log. This release is a result of several years of effort by KIM staff and collaborators to determine and implement necessary features to make KLIFF a powerful and flexible tool for fitting interatomic potentials. The installation instructions and the rest of the documentation can be found here.
Ongoing Developments
- Work on the Crystal Genome testing framework for arbitrary multi-species crystals is progressing. We have recently released a new version of the EquilibriumCrystalStructure Test Driver, incorporating new improvements for guaranteeing consistency of crystal orientations. We have also ingested the entire AFLOW-ICSD database of equilibrium structures and cohesive energies as Reference Data for comparison to computed Test Results. Stay tuned for a full release announcement of Crystal Genome!
- We have upgraded the base image for the various containers used in the OpenKIM infrastructure to Ubuntu 22. This includes the containers used in the OpenKIM Processing Pipeline, the KIM Developer Platform (KDP), and the OpenKIM Binder demo. Importantly, this increases our base Python to version 3.10. Many packages no longer support Python 3.8, most notably ASE as of their December 2024 release.
How to stay up-to-date