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Jean-Noël Grad edited this page Nov 30, 2022 · 11 revisions

These are the draft release notes for ESPResSo 4.2.1 The release candidate pull request can be found here.

ESPResSo 4.2.1

This release provides a number of corrections for the ESPResSo 4.2 line.

Changed requirements

Improved documentation

  • The user guide now reflects that the lattice-Boltzmann profile observables work in parallel (#4583)

  • The active matter tutorial now uses an adequate engine dipole for the swimmer particle (#4585)

  • The error analysis tutorials have been improved (#4597)

  • The tutorials can now be used in VS Code Jupyter (both the desktop and web versions) and the mathematical formula are now correctly displayed (#4531)

  • All ESPResSo-specific CMake options are now documented in the installation chapter of the user guide (#4608)

  • Minor formatting issues in Sphinx and typos in Python docstrings were addressed (#4608)

Interface changes

Removed functionality

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

Improved testing

Performance enhancements

Bug fixes

  • Brownian dynamics now integrates the rotational dynamics of rotatable particles whose position is fixed in 3D space (#4548).

  • Particles created without a user-specified type can now participate in reactions (#4589)

  • When a Monte Carlo displacement move is rejected, the original particle velocity is now restored (#4589)

  • 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 (#4534).

  • The build system no longer silently ignores invalid external feature definitions in myconfig.hpp and CMake files (#4608). This issue would only affect feature developers, as well as users of very old compilers, and would lead to ESPResSo builds missing features.

Under the hood changes

  • The Clang 14 and AppleClang 14 compilers are now supported (#4601).

  • Several Clang 14 compiler diagnostics have been addressed (#4606).

  • The pypresso script now prints a warning when running with MCA binding policy "numa" on NUMA architectures that are not supported in singleton mode by Open MPI 4.x (#4607)

  • The config file generator has been rewritten to properly handle external features and compiler errors (#4608)

  • Security hardening for GitHub Workflows (#4577) and Codecov (#4600).

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