Version 2.6.0
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 (bf088b4) - Update manual for units on angles (
dprot
) - Fix potential harmonic bond breaking (#403)
- Fix time stamp in output (#395)
- Fix ion-ion Ewald energy (28f0c41)
- Enable C++20 mode compilation (a975438)
- Correctly handle inactive particles when using group output with xtc files (#402)
- Fix 'constraint' energy when loading state (0d27a68)
- Safer xtc file handling