v1.5.3

kim-tools has been upgraded to automatically find custom property definition files and properly handle adding them to kim-property temporarily when needed. This removes the need to have a user install of kim-property in the container, so that is back to a system install. This is required for kim-property (and therefore any pipeline-run-... commands) to work when the container is exported to Singularity.

v1.5.2

What's Changed

• Update montydb by @ilia-nikiforov-umn in #20

Full Changelog: v1.5.1...v1.5.2

v1.5.1

Upversion kim-tools to include improved minimize_wrapper function

v1.5.0

What's Changed

• Initial changes allowing for Docker tarfile to be exported to a Singularity sif and operate that way. Confirmed working:
  • kimitems install
  • pipeline-database set local
  • pipeline-run-pair

Full Changelog: v1.4.2...v1.5.0

v1.4.2

Upversion kim-tools, numdifftools (in preparation for future upgrade to Ubuntu 22 and therefore Python 3.10), and kim-property

v1.4.1

What's Changed

• Update kim-property to 2.6.3
• Add EXTRA-FIX LAMMPS package

Full Changelog: v1.4.0...v1.4.1

v1.4.0

What's Changed

• Add kim-tools package for developing Crystal Genome tests (https://kim-tools.readthedocs.io/)
• Update kim-property to 2.6.2
• Retain git installation in final image
• Partial fix for #14

Full Changelog: v1.3.1...v1.4.0

v1.3.1

What's Changed

• Upgrade kim-property to 2.6.1
• Upgrade kim-edn to 1.4.1
• Upgrade ASE. The upgrade corresponds to development version 3.23.0b1 commit 3f04b2f89110adf10b33d5c3ab3eceafa76aa699 in the master branch, becoming commit abe2d6c6e265f7ba6e79cc9b437ef1940731eccc once merged into the KIM user-species branch at https://gitlab.com/openkim/ase/-/tree/user-species

Full Changelog: v1.3.0...v1.3.1

v1.3.0

This is a re-release to fix accidentally overwritten "latest" tags for the package

This release incorporates a number of version updates of software that the KDP uses, as well as new software, including:

• Added crystal symmetry utilities to run Crystal Genome test drivers such as TD_457028483760_001:
  • spglib
  • crystal-genome-util
  • AFLOW
• Updated kim-property to 2.5.7
• Updated matching logic for Simulator Models to match that of production pipeline. Special-purpose tests and models are now matched according to https://openkim.org/doc/schema/special-purpose-tests/
• Updated LAMMPS to version stable_2Aug2023_update1 and added EXTRA-PAIR and CORESHELL packages in order to support special-purpose tests and models that use LAMMPS type labels (e.g. TD_495406822220_000 and SM_039297821658_001)
• Fixed #3

v1.2.2

Updated software dependencies inside the KDP