RudolfWeeber

Make the walberla_bridge (located in src/walberla_bridge) an independent library, i.e., * it should live in its own git repo * and have its own CMake, such that it can be...

The first step is to * copy the content of src/walberla_bridge into a new git repo outide espresso `walbela_bridge` * src/utils/include/utils/vector.hpp from Esprsso will also be needed for Vector3d and...

## Notes on potential visualization packages: ### three.js * Java-script based * There are Jupyter-ready Python bindings (pythreejs), providing a Jupyter widget * A client-server approach with a Python server...

I took a look at the source code of ZnDraw. As I understand it, we can at the very least use the js side. On teh python side, I'm not...

This ticket is suitable for a new developer, but it may be helpful to read up on lambda with capture expressions in C++, before starting.

## Fixup Please assign not only the center of mass position/velocity to the virtual site, but also the total mass of the non-virtual particles making up the object ## Backtransfer...

Progress: * Sketch of the main code for model loading and running with Lammps dependenceis removed. This will not compile. Just skteches. Also, sno Espresso specific code, yet. * adding...

Notes on building: ## Torhc ```bash wget "https://download.pytorch.org/libtorch/cu121/libtorch-cxx11-abi-shared-with-deps-2.4.0%2Bcu121.zip" unzip libtorch-cxx11-abi-shared-with-deps-2.4.0+cu121.zip ``` Note that this is libtorch, not torch propper. Everything is pre-compiled. Dependencies included. the archive is huge. There is...

Forgot two points: * A small patch to metatensor is needed, seehttps://github.com/lab-cosmo/metatensor/pull/712 * Espresso uses CUDA (from feature configuraiton) as a macro. This causes a compiler error in torch. Before...

My impression is that this could be modularized more: there should be functions (or maybe functors as they can store parametesr and can be managed via script interface) to *...