Jean-Noël Grad
Jean-Noël Grad
Shape-based constraints have a particle representation `Particle ShapeBasedConstraint::part_rep` which is default-constructed, therefore its particle id is always `-1`. This causes an issue when a real particle interacts with two shape-based...
`statistics_chain.cpp` provides functions to calculate the average hydrodynamic radius, radius of gyration and end-to-end distance of uniform (monodisperse) polymers. It doesn't support non-uniform (polydisperse) polymers, and requires all monomers to...
The dipolar P3M algorithm fails for specific particle configurations. The bug depends on the box size and operating system. MWE: ```python import espressomd import espressomd.magnetostatics BOX_L = 1 system =...
There is currently a single `Thermostat` class in the python interface that mixes the LB, NpT, DPD, Langevin, Brownian and Stokesian thermostats. This design is difficult to maintain, especially in...
Description of changes: - Remove RNG correlation stemming from seed offsets (fixes #3585) - seeds are now used as keys - a global, monotonically increasing counter is used in the...
Follow-up to #3712. Next step is to convert the `Observable_stat` globals into `Observable` classes. Here is the plan: * `StressTensorKinetic`: NxN matrix * `StressTensorVirtualSites`: NxN matrix * `StressTensorExternalFields`: NxN matrix...
We currently have the following observable framework: ```c++ class Observable class PidObservable: Observable class ProfileObservable: Observable class CylindricalProfile class PidProfileObservable: PidObservable, ProfileObservable class CylindricalPidProfileObservable: PidObservable, CylindricalProfile ``` The cartesian and...
Description of changes: - track particles with default-constructed type 0 (fixes #4588) - restore the original particle velocity when a Monte Carlo displacement move is rejected (fixes #4587)
There are several issues with method [`RE.displacement_mc_move_for_particles_of_type()`](https://espressomd.github.io/doc4.2.0/espressomd.html?highlight=displacement_mc_move_for_particles_of_type#espressomd.reaction_methods.ReactionAlgorithm.displacement_mc_move_for_particles_of_type): 1. it is completely untested and unused in the tutorials and samples 2. the docstring and user guide don't mention it treats particles...
Re-implementation of #2499 Description of changes: - the `DipolarDirectSumCpu` method was rewritten to support replicas and MPI-parallelization - API change: a new argument `n_replicas` was added, defaults to 0 so...