espresso
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espressomd
The ESPResSo package
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,...
For particle observables the selection and filtering of the particles should be independent of what is calculated. These are those currently derived from `Obsevables::PidObservable`, and are already a separate class...
# Structure, LB coupling * EK and LB can each be used independently but also in combination * If used in combination, the LB velocity field is passed into EK,...
Current status: * All LB features except pressure tensor are in * Pressure tensor can be merged as soon as corresponding PR in PbmPy and Walberla are merged * Electrokinetics...
The code in the core library should be split into src, include and tests folders. This allows for public (those in include) and private (those in src) header files and...
Goal: Algorithms that rely on specific cell structures should check for them either at the point where the method is called or (if that's impractical) in a sanity check on...
Description of changes: - Adds a tutorial that teaches users how to use the Widom particle insertion method to determine the excess chemical potential of a system. The considered system...
**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...
Because espresso finds bond partners by an index, and not by spatial neighbor search it is sufficient for bond partners to be present (real or ghost) on the node where...
For MC simulations. Currently, the full energy needs to be calculated, even for single particle MC moves