es 430 release notes

These are the draft release notes for ESPResSo 4.3

ESPResSo 4.3

This is a feature release, i.e., new functionality is added to ESPResSo.

An additional focus of this release is replacing the original lattice-Boltzmann code by the waLBerla library. This structural change will allow the community to develop new LB methods via pystencils and lbmpy and couple them to ESPResSo's molecular dynamics engine with relative ease.

Changed requirements

• The waLBerla package is now a dependency of ESPResSo for all LB and EK methods (#2701).
• The waLBerla dependency requires a C++17-capable compiler (#2701).

Added functionality and documentation

Feature configuration at compile time

• waLBerla support is opt-in and can be requested with the -DWITH_WALBERLA=ON CMake flag (#2701).

Interface changes

• The original LB classes LBFluid and LBFluidGPU were removed in favor of LBFluidWalberla and LBFluidWalberlaGPU (#2701). Their arguments have also changed, e.g. dens became density and visc became viscosity. The pressure_tensor_neq property was removed.

• The original EK class Electrokinetics was removed in favor of EKRoutines (#2701).

• LB and EK methods now support setting boundary slip velocities on individual nodes (#4252).

• The OpenGL visualizer now uses different colors for arrows representing fluid velocities and slip velocities (#4252).

Changed and removed functionality

• The LBBoundaries framework was removed (#4381). Shapes can now be passed directly to LB and EK objects.

Improved testing

Performance enhancements

Bug fixes

New tutorials

Under the hood changes