Version 2.16.4

What's Changed

• Fix: make confine spring constant a floating point number by @mlund in #459
• CI use LLVM 20 by @mlund in #460
• More tolerant mass center drift
  Improved tolerance handling for mass center drift calculations. (Commit: Mar 19, 2025)
• Update JSON schema
• Updated schema.yml. (Commit: Mar 12, 2025)
• Added missing constraint: index property to the JSON schema. (Commit: Sep 13, 2025)
• Added primitive model example
  Introduced a new example demonstrating the primitive model. (Commit: Jul 10, 2025)
• Added primitive model notebook
  Added a corresponding Jupyter notebook for the primitive model example. (Commit: Jul 11, 2025)

🐛 Bug Fixes

• Fixed exprtr git hash issue which caused builds to fail

Full Changelog: v2.16.3...v2.16.4

Version 2.16.3

• Conda build fix
  Full Changelog: v2.16.2...v2.16.3

Version 2.16.2

• Stabilised build system for Conda

Full Changelog: v2.16.1...v2.16.2

Version 2.16.1

What's Changed

• Fix MPI build.
• Fix dependency warnings with newer cmake versions.

Full Changelog: v2.16.0...v2.16.1

Version 2.16.0

What's Changed

• Partial migration from range-v3 to std::ranges by @mlund in #452
• Tempering update by @mlund in #441
• Tempering update by @IVinterbladh in #454
• Use optional integer to store exchange partner by @mlund in #455
• Update Voronota-LT, add alternative modes to Voronoi analysis. by @kliment-olechnovic in #456
• Fix anglescan when the two molecules are different by @mlund in #458

New Contributors

• @kliment-olechnovic made their first contribution in #456

Full Changelog: v2.15.0...v2.16.0

Version 2.15.0

What's Changed

• Make atomic displacement parameters optional by @mlund in #451

Full Changelog: v2.14.0...v2.15.0

Version 2.14.0

What's Changed

• Add harmonic potential to constraint by @mlund in #445
• Output inter-particle bond info by @mlund in #450
• Clang tidy fixes by @mlund in #447
• Apply clang format by @mlund in #449
• Update list of contributers by @mlund in #446

Full Changelog: v2.13.0...v2.14.0

Version 2.13.0

What's Changed

• Voronoi surface area analysis using Voronota-LT by @mlund in #444
• Version bump of spdlog, pybind11, nlohmann_json.
• Dangling reference fix (b0fee39)

Full Changelog: v2.12.0...v2.13.0

Version 2.12.0

What's Changed

• Write state file for minimum system energy by @mlund in #442
• changed misspelled mininum to minimum in files by @IVinterbladh in #443
• yason.py support script now requires the ruamel.yaml python package

Full Changelog: v2.11.0...v2.12.0

Version 2.11.0

What's Changed

• Add SASA analysis and test by @Smutekj in #399
• Add save_min_conf to systemenergy analysis to save minimum energy configuration. By @mlund in #440
• Use upstream ruamel.yaml instead of ruamel_yaml by @mbargull in #435
• Update versions of external libraries
• Fix readthedocs setup
• Fix Github CI for C++20 by @mlund in #439

New Contributors

• @mbargull made their first contribution in #435

Full Changelog: v2.10.1...v2.11.0