Jean-Noël Grad
Jean-Noël Grad
Description of changes: - use [`FindPython`](https://cmake.org/cmake/help/v3.22/module/FindPython.html) instead of our custom CMake functions to detect Python and NumPy - better use [`GNUInstallDirs`](https://cmake.org/cmake/help/v3.22/module/GNUInstallDirs.html), for example when building ESPResSo without the python interface,...
**tl;dr:** Most Cython files in ESPResSo can be rewritten as Python files using the `ScriptInterface` framework. ## Background and problem statement The Python interface of ESPResSo was originally designed using...
The Reaction Ensemble (RE) is one of the last consumers of the Mersenne Twister (MT) pseudo-random number generator (PRNG). The MT19937 generator is known to produce correlated data in the...
In ESPResSo 4.2-dev, a regression from #4167 broke the checkpointing mechanism. When reloading from a checkpoint file, script interface objects with global creation policy are not broadcasted, i.e. they are...
The collision detection offers several protocols for binding particles together. Some of these protocols rely on specific features, such as `VIRTUAL_SITES` and `VIRTUAL_SITES_RELATIVE`. These protocols have different parameters, although with...
Same backtrace for various recent merge commits since at least dc0dfa199e9b2d5, but could be due to the newer OpenMPI version. ``` $> ./pypresso ../samples/visualization_lbboundaries.py 2>&1 | c++filt free(): double free...
Source code: [alexander.d.kazakov/pystar](https://gitlab.com/alexander.d.kazakov/pystar) Installation: `pip3 install simlearn` Running PyStar: ```python import espressomd from simlearn import PyStar PyStar.run() ``` At the time of writing, this requires ESPResSo 4.1.4 (4.2-dev doesn't work...
Global variables make code difficult to read and maintain. Tracking their origin is an annoyance, and name collision with local variables is always a risk. Should we consider prefixing global...
The trajectory of an IBM simulation with a tetrahedron mesh shows a different relaxation profile depending on the number of MPI ranks. The following MWE sets up a low viscosity...
Currently, shapes accept any geometrical parameter, even those outside the definition domain of their distance calculation function. Incorrect parameters lead to non-differentiable surfaces or NaN values. We need to provide...