%0 Generic %1 grad_jean_noel_2023_7677685 %A Grad, Jean-Noël %A Reinauer, Alexander %A Holzer, Markus %A Holm, Christian %A Weeber, Rudolf %D 2023 %I Zenodo %J deRSE23 - Conference for Research Software Engineering in Germany (deRSE23), Paderborn, Germany %K from:matthiasbraun %R 10.5281/zenodo.7677685 %T ESPResSo and LbmPy: Re-usable and modular interface between particle-based and lattice-based simulation codes %U https://doi.org/10.5281/zenodo.7677685 %X We report on the successful development of an interface between the molecular dynamics simulation package ESPResSo and the computational fluid dynamics library waLBerla. We plan to publish the interface code in a dedicated repository, so that other particle-based simulation software can re-use it to couple to the waLBerla hydrodynamics solver. Using the code generation capabilities of the PyStencils and LbmPy packages, customized and highly optimized lattice methods are prototyped with minimal effort in a Jupyter notebook and then integrated into the simulation software. Practical applications from the ESPResSo project involving Lees–Edwards boundary conditions and fluctuating diffusion-advection-reaction methods will be presented.

@misc{grad_jean_noel_2023_7677685, abstract = {We report on the successful development of an interface between the molecular dynamics simulation package ESPResSo and the computational fluid dynamics library waLBerla. We plan to publish the interface code in a dedicated repository, so that other particle-based simulation software can re-use it to couple to the waLBerla hydrodynamics solver. Using the code generation capabilities of the PyStencils and LbmPy packages, customized and highly optimized lattice methods are prototyped with minimal effort in a Jupyter notebook and then integrated into the simulation software. Practical applications from the ESPResSo project involving Lees–Edwards boundary conditions and fluctuating diffusion-advection-reaction methods will be presented.}, added-at = {2023-07-10T14:10:49.000+0200}, author = {Grad, Jean-Noël and Reinauer, Alexander and Holzer, Markus and Holm, Christian and Weeber, Rudolf}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2ed419eb60763aa4ae9cacbf910be426e/strrse}, day = 25, doi = {10.5281/zenodo.7677685}, interhash = {060a9d08b53a701b26fd1911674f49c5}, intrahash = {ed419eb60763aa4ae9cacbf910be426e}, journal = {deRSE23 - Conference for Research Software Engineering in Germany (deRSE23), Paderborn, Germany}, keywords = {from:matthiasbraun}, month = feb, publisher = {Zenodo}, timestamp = {2023-07-10T14:10:49.000+0200}, title = {ESPResSo and LbmPy: Re-usable and modular interface between particle-based and lattice-based simulation codes}, url = {https://doi.org/10.5281/zenodo.7677685}, year = 2023 }