vre-middleware 1.3.2

Platform middleware connecting HPC clusters, workflow systems and databases

This is a Virtual Research Environment (VRE) middleware that has the goal to provide a Jupyter-oriented application programming interface (API) and a graphical user interface (GUI) to existing computing resources and infrastructures for virtual materials design. This VRE middleware acts as an interface to existing workflow systems and batch systems on different HPC clusters that can be switched as transparent backends. The VRE middleware enables implementing available VirtMat use cases as Jupyter notebooks that can be used, for instance, via the JupyterHub services on computing resources provided by NHR@KIT and bwUniCluster.

Quick start

• Prerequisites
• Installation and setup
  • Local installation
  • Development installation
• Running the unit tests

Documentation

The full documentation is available here.

Support

If you need support or have any questions about VRE Middleware please write a message to [e-mail].

Continuous Integration (CI) Environment

A more in-depth explanation of the Continuous Integration (CI) environment can be found in the Docker-Container repository

Citing the VRE Middleware package

If you find the VRE Middleware package useful in your research please cite:

Ivan Kondov, Rodrigo Cortés Mejía, Marvin Müller, Nikolai Pfisterer, Sruthy Sreenivasan
Domain Specific Language for Materials Modeling
M. Paszynski et al. (Eds.): International Conference on Computational Science (ICCS) 2025 Workshops, LNCS 15909, pp. 1–16, 2025.
https://doi.org/10.1007/978-3-031-97564-6_18