Reproducible HPC software deployments, simulations and workflows - data supplement

This is the supplemental data archive for the paper L. Bilke et al., Reproducible HPC software deployments, simulations and workflows - a case study with OpenGeoSys 6.5.3 (in preparation) which contains the simulation output data. The workflow described in the paper uses AiiDA for data provenance and its provenance data base is archived at L. Bilke et al., Reproducible HPC software deployments, simulations and workflows, Materials Cloud Archive 2025.67 (2025), https://doi.org/10.24435/materialscloud:4w-5x. For efficiency reasons simulation output data is tracked with AiiDA’s RemoteData-type i.e. it represents a symbolic link to the remote folder onlyand does not track the folder contents. Here we supply the simulation output data. As output data is bit-by-bit identical between the three tested HPC environments we only provide one such data set for each conducted test.