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We develop an open-source python workflow package, $py$GWBSE to performautomated first-principles calculations within the GW-BSE (Bethe-Salpeter)framework. GW-BSE is a many body perturbation theory based approach to explorethe quasiparticle (QP) and excitonic properties of materials. The GWapproximation has proven to be effective in accurately predicting bandgaps of awide range of materials by overcoming the bandgap underestimation issues of themore widely used density functional theory (DFT). The BSE formalism, in spiteof being computationally expensive, produces absorption spectra directlycomparable with experimental observations. The $py$GWBSE package achievescomplete automation of the entire multi-step GW-BSE computation, including theconvergence tests of several parameters that are crucial for the accuracy ofthese calculations. $py$GWBSE is integrated with $Wannier90$, a program forcalculating maximally-localized wannier functions, allowing the generation ofQP bandstructures. $py$GWBSE also enables automated creation of databases ofmetadata and data, including QP and excitonic properties, which can beextremely useful for future material discovery studies in the field ofultra-wide bandgap semiconductors, electronics, photovoltaics, andphotocatalysis.

$py$GWBSE: A high throughput workflow package for GW-BSE calculations