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

v1.2.1

Minor patch that updates kimpy to 2.1.0, which fixes a bug relating to incorrect padding atom positions.

v1.2.0

This release incorporates a number of version updates of software that the KDP uses including:

• Update lammps to stable_23Jun2022

• Update ASE commit to e00c8da0f84fb3a726c411f7ef2792241434c9a3

• Update kim-edn version 1.2.0->1.3.1

• Update numdifftools to commit a53debb144ed02c5c6eb74d5c18d53058259f27c in master (rather than the deprecated openkim-master branch)

• Update kim-python-utils commit to e4e21b202264373a9f33dfc47b6e05c0af625950

• Update KIM API to 2.3.0, and Update kimpy to 2.0.1 for compatibility

• Version pin markupsafe==2.0.1 (avoids breaking kimitems, jinja2 dependency, newer versions fail to load their own dependencies)

v1.1.0

• Updated LAMMPS version from patch_8Apr2021 -> patch_30Jul2021. This was done for two reasons:

  • A critical bug related to accessing indices of multidimensional objects, e.g. computes, was introduced into LAMMPS in the patch_10Feb2021 release and was only fixed in patch_30Jul2021.
  • There were changes made to some LAMMPS packages related to either the syntax for some pair styles or validity checks that LAMMPS performs on parameter files used by some pair styles, which has led to new versions of some simulator models being published on openkim.org. Some of these new simulator model versions will no longer run on KIM developer platform v1.0.0 but will run correctly on the present release.