es 421 release notes

These are the draft release notes for ESPResSo 4.2.1

ESPResSo 4.2.1

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

Changed requirements

Improved documentation

• The documentation 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)

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).

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)

• GitHub Workflows security hardening (#4577).