Automation and Abstraction of electron-phonon calculations using EPWpy

With the growing demand for materials tailored to specific applications, automated and scalable workflows have become essential for efficient materials discovery. While ground-state properties, which rely primarily on total-energy calculations, can be automated effectively, many-body properties involving electron–phonon interactions remain challenging due to the complexity and multi-step nature of their workflows. For example, each stage of a typical EPW calculation, ranging from DFT ground-state and Wannierization to fine-grid interpolation and transport property evaluation, traditionally requires significant manual intervention, hindering high-throughput screening. In this work, we present EPWpy, an open-source Python framework designed to automate and abstract the complex workflows required for EPW-based electron–phonon coupling calculations using Quantum ESPRESSO, EPW, and Wannier90. We demonstrate the framework’s capability by computing phonon-limited carrier mobilities for a dataset of over 200 two-dimensional materials. Finally, we highlight how this abstraction provides a foundation for performing computationally intensive non-equilibrium Green’s function (NEGF)-based carrier transport simulations with minimal human intervention, paving the way toward fully autonomous many-body materials discovery.