nonstop calculations with the Quantum ESPRESSO*

The intrinsic complexity of ab initio mineral physics studies inspired the development of workflows to automate long and extensive sequences of ab initio calculations [1]. This complexity emerges from the need to sample thermodynamic and chemical phase space for useful geophysical applications. Here we introduce Express, a new generation of Python and Julia workflows designed to facilitate calculations of thermoelastic and thermochemical properties of materials.
Various materials properties can be computed, e.g., static equation of state, phonon density of states, static elasticity, thermal equation of state, and thermodynamic properties. They work either separately or jointly. Each workflow consists of three steps: 1) pre-processing: dynamic generation and validation of input files for the target software; 2) processing: submission, supervision of jobs, and retrieval of results; 3) post-processing: analyses of outputs and error handling.
Express codes are concise and come with user-friendly APIs to be integrated into other codes. It currently supports Quantum ESPRESSO, but other ab initio software is expected to be supported in the future.
[1] da Silveira PRC, da Silva CRS, and Wentzcovitch RM (2008) DOI: 10.1016/j.cpc.2007.09.001