- Update to 4.1.2:
- The interface has not been changed between ESPResSo 4.1.1 and
4.1.2.
- 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`system.part[0:-1]` is no longer valid.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)
- Documentation and tutorials corrections and improvements:
- Improve documentation of Monte Carlo methods (#3254, #3330)
- 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)