What's Changed

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

Full Changelog: https://github.com/mlund/faunus/compare/v2.11.0...v2.12.0

What's Changed

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

New Contributors

• @mbargull made their first contribution in https://github.com/mlund/faunus/pull/435

Full Changelog: https://github.com/mlund/faunus/compare/v2.10.1...v2.11.0

Changes

• Fix install target for anglescan examples

Full Changelog: https://github.com/mlund/faunus/compare/v2.10.0...v2.10.1

What's Changed

• Support for Gibbs ensemble for studying phase equilibria.
  • Gibbs ensemble: volume exchange by @mlund in https://github.com/mlund/faunus/pull/430
  • Gibbs ensemble: matter exchange by @mlund in https://github.com/mlund/faunus/pull/431
• Updated documentation about multipole analysis by @IVinterbladh in https://github.com/mlund/faunus/pull/432
• Add Random slump parameter for tempering by @IVinterbladh in https://github.com/mlund/faunus/pull/434. This should make it possible to use grand canonical schemes with parallel tempering.

Full Changelog: https://github.com/mlund/faunus/compare/v2.9.1...v2.10.0

Changes

• Fix "progresstracker" compilation error on some systems, incl.

Full Changelog: https://github.com/mlund/faunus/compare/v2.9.0...v2.9.1

What's Changed

• Add a preface section to the user input which may contain a list of actions to be run prior to simulation. The discrete angle analysis below is an example of this.
• Added --norun command line option to skip simulation.
• Discrete angle integration by @mlund in https://github.com/mlund/faunus/pull/427 This allows for explicit angular integration of two rotating, rigid bodies. Energies and quaternions are streamed to disk and free energies and thermally averaged energies are reported.
• Update minimum cmake version stated in manual by @SHervoe-Hansen in https://github.com/mlund/faunus/pull/424
• Add VSC dev container config files by @mlund in https://github.com/mlund/faunus/pull/425
• Enabled OpenMP by default

Full Changelog: https://github.com/mlund/faunus/compare/v2.8.0...v2.9.0

What's Changed

• Fix speciation moves for parallel tempering by @mlund in https://github.com/mlund/faunus/pull/419
• Custom group to group pair-potential by @mlund in https://github.com/mlund/faunus/pull/421
• Rename namespace and base classes by @mlund in https://github.com/mlund/faunus/pull/422
• Upgrade nanobench from v3 to v4 by @mlund in https://github.com/mlund/faunus/pull/423
• Table cleanup by @mlund in https://github.com/mlund/faunus/pull/420
• Fix GCC warnings

Full Changelog: https://github.com/mlund/faunus/compare/v2.7.0...v2.8.0

What's Changed

• Add minimum distance option to groupmatrix analysis by @MarcoPolimeni in https://github.com/mlund/faunus/pull/418
• Add scipy clustering example for groupmatrix analysis
• Add optional particle-particle threshold to cluster move (com keyword)
• Add PSC patchy particle unittest (964948e199d1f14fa6e2e22d5f7e6ab3c6094cb1)
• Upgraded external libraries (0bf11d2352064aefc1378dd7fa9746a8b3cd4590)
• Updated installation instructions (8bc5f8c706ed722f47114eed9e6caaecfb837bb4)
• Updated TBB instructions for when using C++17 parallel algorithms and certain GCC installations.
• Fixed a potentially dangling reference (7d168cbe3d247e399eec9750e2b6fa669c34b5e9)
• OpenMP is now disabled by default (62036d3ac6101134744912c22532e1df3a3e0180)
• Fixed GCC 12 warnings
• Clarify positions keyword in manual (6da63c8d36625a6ce63c83a4d3fac134991ab612)
• Fix plot pair-potential notebook

Full Changelog: https://github.com/mlund/faunus/compare/v2.6.1...v2.7.0

What's Changed

• Add policy to swap PSC patch information only by @mlund in https://github.com/mlund/faunus/pull/415
• Group matrix analysis by @mlund in https://github.com/mlund/faunus/pull/416

Full Changelog: https://github.com/mlund/faunus/compare/v2.6.0...v2.6.1

Since the last release, 139 commits have been added. Full list of changes from v2.5.0 to v2.6.0.

New features

• Generalised smart Monte Carlo move with support for regions (#405)
• Quadratic charge move (#406)
• Debye screening length can be deduced for complex salts
• MPL is used for all MPI calls (#398)
• Faster, internal SASA hamiltonian with support for periodic boundary conditions (#397)
• Separate density analysis for atoms and groups
• Reduce parallel summation memory requirement by a factor of two
• Patchy sphero-cylinders (PSCs) are back! (#408)
  • PSC trajectory format
  • VMD visualiation
  • Ancients tests are back
• Enhanced translational displacement analysis for Dynamic MC (experimental)
• Ability to save penalty function tables to disk during simulation

Compatibility

• Compilation defaults to C++20 standard meaning that a pretty modern compiler is needed.
• A scripts/Dockerfile is provided for creating containers with JupyterLab and Faunus preinstalled.

Partial list of fixes and enhancements

• Refactoring of speciation move to allow for future expansion (#410)
• Fix dirrot mass center error (bf088b45c77f97b71f882b86d3edb4d922f1f6dd)
• Update manual for units on angles (dprot)
• Fix potential harmonic bond breaking (#403)
• Fix time stamp in output (#395)
• Fix ion-ion Ewald energy (28f0c41b9ffd2ab7148fb6bf7faf8c07b4164f7d)
• Enable C++20 mode compilation (a975438d8cd95a3b34b7f08f811f65cebbe58ab2)
• Correctly handle inactive particles when using group output with xtc files (#402)
• Fix 'constraint' energy when loading state (0d27a68f2c6ef60377a33c9d7a62c62823a5c513)
• Safer xtc file handling