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Bringing simplicity and order to GPAW calculations.

View the Project on GitHub lrgresearch/gpaw-tools

About gpaw-tools

LRG is a research group at Gazi University that conducts both experimental and computational studies. Since 2011, LRG has been working on low-dimensional structures with the DFT tool ATK (later named QuantumATK). After ATK was acquired by Synopsys, due to licensing problems in the Europractice program at Gazi University, LRG started to look for a new DFT tool for further studies at the beginning of 2020 with pandemic increases.

ASE/GPAW has been the main choice because they can be integrated and are flexible to work with Python. ASE is a very powerful software and being able to use GPAW and PW, FD, LCAO, Exact-exchange modes provides significant flexibility. And with the addition of using ASE+ASAP+OpenKIM interatomic potentials as geometry pre-optimization, it is very similar to the desired features of the ATK program.

One of the important things in computational studies for a hybrid research group is the ease of use. Using ASE/GPAW requires knowledge of Python. Each computation study needs its Python code. However, like other DFT software, entering the input parameters and accessing the output data is a successful way for the end-user type who is not interested in the details of the Python language but only wants to deal with materials research.

Therefore, the gpaw-tools work was started. This work, which is based on showing that a UI for ASE/GPAW is possible with the gpawsolve.py script (not a module, just a script!) and a GUI with gg.py, is only in the beginning.

We hope it was a good start. We want to implement many ASE/GPAW features within gpaw-tools. Therefore, we need help. Please use/extend the software and create issues and requests on our Github page.

Thanks for using gpaw-tools.

gpaw-tools

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