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Jean-Noël Grad edited this page Jul 20, 2022 · 11 revisions

These are the draft release notes for ESPResSo 4.3.0 (milestone).

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.

Added functionality

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).

Feature configuration at compile time

  • A Gitpod config file is now available to build the code automatically in a remote Gitpod workspace (#4531).

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

Improved documentation

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).

Removed functionality

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

  • The MDAnalysis bindings were removed (#4535)

  • The unused and untested Analysis.v_kappa() method was removed (#4534)

Improved testing

Performance enhancements

Bug fixes

  • The structure factor analysis code no longer double-counts particles when the same particle type is provided twice (#4534).

  • The minimal distance distribution analysis code no longer has an arbitrary cutoff distance when the simulation box is aperiodic (open boundaries); this would cause spurious artifacts to appear in the histogram at r = np.sum(system.box_l) when particles were further apart than this arbitrary distance.

  • The unused and untested Analysis.v_kappa() method was removed (#4534)

Under the hood changes

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