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Version 2.6.0

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@mlund mlund released this 02 Apr 19:07
· 206 commits to master since this release
0c34b09

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