Dr. Jess Wellendorff (QuantumWise A/S)
The Virtual NanoLab (VNL) was initially developed as a Graphical User Interface (GUI) to QuantumWise’s atomic-scale simulation tools, the Atomistix ToolKit (ATK). In the last years the GUI has been transformed into a platform which through a number of open source plugins can be interfaced to almost any scientific simulation software. The software is now free for academic researchers. In this presentation I will discuss the design principles behind VNL, in particular how it integrates with the python language and allow generation and interpretation of python scripts. I will show the different components of the platform, the atomic builder, python scripter, job manager and analysis modules, and how each of them can be extended through python plugins. The VNL is now widely used in the atomic-scale simulation community not only with QuantumWise’s own simulation software but has also been interfaced to a number of popular community codes, like VASP, Quantum Espresso, GPAW and Abinit. I will also present the software tools and agile methodologies used at QuantumWise. These are based on the best practices from the software industry.
Dr. Kurt Stokbro (QuantumWise)
Mr. Søren Smidstrup (QuantumWise)