About gpaw-tools
gpaw-tools was developed by Prof. Dr. Sefer Bora Lisesivdin and Prof. Dr. Beyza Sarikavak-Lisesivdin as a solution for performing GPAW DFT simulations with a workflow similar to standard DFT software, and working with a GUI for students. Before 2020, their research group relied on a commercial DFT software (QuantumATK, formerly ATK) for studying low-dimensional structures. However, licensing issues at their institution prompted a search for a new simulation tool. They chose to transition to an open-source approach using ASE (Atomic Simulation Environment) and GPAW, which offered flexibility through Python integration and a range of modes (plane-wave, real-space grid, and LCAO). Additionally, they incorporated ASAP3 and OpenKIM for interatomic potential-based pre-optimization, closely mirroring the features of their previous workflow.
While ASE and GPAW are powerful, using them directly requires writing Python scripts. The developers recognized that this could be a barrier for students not deeply familiar with programming. The gpaw-tools project was started to provide a more user-friendly interface on top of ASE/GPAW. By wrapping common tasks into command-based use and with a GUI, gpaw-tools makes it easier for non-expert users to perform advanced materials simulations. The project began in 2020 and is still in its early stages of development. The creators continue to improve and expand gpaw-tools, adding capabilities and refining the user experience. They encourage the community to use and extend the software, provide feedback, and contribute to its development at the related Github repo.
Thank you for choosing gpaw-tools for your DFT and MD research!