diff --git a/NEWS b/NEWS index 88aa923adac..b4d57163690 100644 --- a/NEWS +++ b/NEWS @@ -2,6 +2,98 @@ = ESPRESSO NEWS = ================= +ESPResSo 4.1.2 +============== + +This release provides a number of corrections for the ESPResSo 4.1 line. +We recommend that this release be used for all production simulations. +The interface has not been changed between ESPResSo 4.1.1 and 4.1.2. +However, some bugs were discovered which can affect simulation results. +Below, please find the list of changes. The numbers in brackets refer to +ticket numbers on https://github.com/espressomd/espresso + +General corrections and improvements: + +* Remove correlation between the rotational noise and translational + noise in the Langevin thermostat (#3355) + +* Fix a bug that may cause the wrong temperature to be set by the + Langevin and DPD thermostats in the first time step after the system + was altered from the Python level, e.g., by changing particles or + interactions (#3341) + +* Fix a bug that caused the DPD thermostat to generate an incorrect + velocity distribution when used together with the Langevin thermostat + (#3352) + +* Fix a bug in MMM2D and ELC with potential boundary conditions, where + one of the correction factors was over-counted resulting in wrong + energies (#3310) + +* Fix a bug that caused the wrong bonds to be deleted when removing + particles from the system (#3356) + +* Fix an ambiguity in `ParticleSlice`: the values in the square brackets + refer to particle ids, not array indices (#3367). This means the + ill-defined syntax `system.part[0:-1]` is no longer valid. See the + User Guide section on Setting up particles for more information. + +* Remove the mass prefactor in the `ComForce` observable and use + the correct Particle ids in the `ParticleAngularVelocities` + and `ParticleBodyVelocities` observables (#3380) + +* Fix a rounding error that caused debug builds of ESPResSo running with + multiple MPI threads to crash when a particle was placed exactly on + the boundary between two cells (#3377) + +* Fix `espressomd.has_features()` for the corner case where the list of + all compiled-in features is passed as argument, returning ``False`` + instead of ``True`` (#3318) + +* Refactor the random number generator code (#3349) + +* Minor fixes (#3351, #3336) + +Documentation and tutorials corrections and improvements: + +* Improve documentation of Monte Carlo methods (#3254, #3330) + +* Minor fixes (#3342, #3334) + +Build system and platform-related corrections and improvements: + +* List all Python dependencies in `requirements.txt` with the supported + version numbers (#3300). Please note that most of them are optional. + +* Add `MPIEXEC_PREFLAGS` and `MPIEXEC_POSTFLAGS` to the command lines of + parallel tests (#3221) + +* Add the `-oversubscribe` flag to the command lines of parallel tests + running with OpenMPI v2.X to avoid exiting early from a Python test + configured without `MAX_NUM_PROC` on a machine with a hyperthreaded + CPU where OpenMPI is configured such that the number of threads cannot + exceed the number of cores (#3335) + +* Refactor the CI, maintainer, Doxygen and pypresso shell scripts to + make them more portable and support filepaths containing whitespaces + (#3326, #3373) + +* Fix a nvcc compiler warning on the empty config (#3329) + +Improved testing: + +* Add a test for ELC and MMM2D using analytic expressions of the force + and energy (#3331) + +* Sped-up seven Python tests (#3319) + +* Fix a test that broke on s390x architectures with Fedora 31 (#3312) + +* Fix tests that broke on i586 architectures with OpenSUSE Tumbleweed + (#3327, #3358) + + + ESPResSo 4.1.1 ==============