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Jean-Noël Grad edited this page Jul 1, 2026 · 2 revisions

These are the draft release notes for ESPResSo 5.0.2 (milestone).

ESPResSo 5.0.2

This release provides a number of corrections for the ESPResSo 5.0 line. We recommend that this release be used for all production simulations. The interface has not been changed between ESPResSo 5.0.1 and 5.0.2. However, some bugs were discovered which can affect simulation results. Please find the list of changes below. The numbers in brackets refer to ticket numbers on https://github.com/espressomd/espresso

Bug fixes

  • The multiple tau correlator finalize() method no longer discards compression results (#5335).
  • The lattice-Boltzmann method now properly exchanges LB populations during ghost communication (#5382). A regression was introduced in the 5.0 branch of ESPResSo that could lead to incorrect LB flux density profiles immediately after updating a LB node density from the Python interface.
  • FENE bonds compressed beyond their limit now throw an exception during energy calculation (#5352).
  • Zero-length vectors are now properly handled during vector normalization (#5349). The old behavior would lead to divisions by zero in the thermalized Stoner–Wohlfarth model for magnetodynamics.
  • Mass-related analysis functions now throw an exception when no particle is found (#5372).
  • The DipolarP3M method now requires a prefactor argument (#5378).
  • The SpheroCylinder shape no longer generates random constraint distances and forces when the direction argument is missing (#5344).
  • The Torus shape no longer random or NaN distances and forces when a particle lies on the torus symmetry axis, torus surface, or torus core circle (#5346).
  • hdf5 files can now write particle charges and forces independently of each other (#5366). Previously, selecting the forces would automatically select charges too, and vice-versa. The regression was introduced in March 2022 and affected the 4.2 branch of ESPResSo.
  • EK species added to an EK container must now have the same tau (#5383).
  • LB node populations must now be exactly 19 values (#5384).

Improved functionality

Improved performance

Improved documentation

Under the hood changes

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