Work Package 5 – Virtual Neutron and X-ray Laboratory (VINYL)
Work package 5 has been developing the “Virtual Neutron and x-raY Laboratory” (ViNYL).
ViNYL will offer services for simulation and modelling of neutron and photon sources, beamlines and experimental instrument, as well as start-to-end simulations to describe entire experiments at photon and neutron facilities.
ViNYL will agglutinate in a PaNOSC-compatible e-infrastructure software packages based on developments made by the involved partners, such as OASYS, McSTAS and SIMEX.
Strategies for interoperability in a python-based environment and use standardized file formats have started. Software packages in use are under integration in the PaNdata software catalogue.
The GitHub organization PaNOSC-ViNYL serves as the central hub for developments in WP5. It will collect forks of involved software projects and host the repositories for proper developments.
- All simulation codes and frameworks were added to the PaNdata software catalogue.
- Domain specific extensions published, to the simulation metadata standard openPMD for coherent wavefront data, molecular dynamics, photon and neutron raytracing (https://github.com/PaNOSC-ViNYL/openPMD-standard).
- The new simulation API libpyvinyl has started to be adopted in various simulation frameworks: SIMEX (start-to-end photon experiment simulations), McStas-Script (Neutron raytracing), OASYS (x-ray optics simulation framework).
- D5.1 – Prototype simulation data formats
- D5.2 – Documented simulation APIs
- D5.3 – Documented simulation tasks executable
- D5.4 – VINYL software tested, documented and released, including integration into interactive simulation and analysis workflows
- C. Fortmann-Grote, M. Bertelsen, J. E, libpyvinyl-v0.0.2, 6 November 2020, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.4245765
- J. E, C. Fortmann-Grote, SimEx, 6 November 2020, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.4249615
- A. Hafner, Demonstration of OASYS as a remote application (web service), 6 November 2020, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.4250966
- M. Manfredda, A. Hafner, S. Gerusina, N. Mahne, A. Simoncig, M. Zangrando, and L. Raimondi WISER wavefront propagation simulation code: advances and applications, Proc. SPIE 11493, Advances in Computational Methods for X-Ray Optics V, 114930B (16 September 2020); https://doi.org/10.1117/12.2568574
- J. C. E, A. Hafner, T. Kluyver, M. Bertelsen, M. Upadhyay Kahaly, Z. Lecz, S. Nourbakhsh, A. P. Mancuso, and C. Fortmann-Grote, VINYL: The VIrtual Neutron and x-raY Laboratory and its applications, Proc. SPIE 11493, Advances in Computational Methods for X-Ray Optics V, 114930Z (21 August 2020); https://doi.org/10.1117/12.2570378
- C. Fortmann-Grote, SIMEX test data, April 2020, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.3750541
- A. Hafner, Example Photon raytracing openPMD data, November 2019, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.3532902
- J.C.E, Example dataset for openPMD-conform molecular dynamics data (MD domain extension), November 2019, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.3525951
- C. Fortmann-Grote, Example dataset for openPMD conform wavefront propagation data (wavefront domain extension), November 2019, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.3524710