profess

profess is a high-performance engine for orbital-free density functional theory (OFDFT). While the current (4th) version was developed from scratch, it draws on the innovations powering earlier releases.

The profess code is predominantly modern C++, which is compiled into a library in one of several parallelization modes. In addition, Python bindings are provided for all essential commands. This structure facilitates rapid scripting of common tasks, as well as frictionless partnerships with complementary tools in the materials modelling software ecosystem.

Seed funding for the latest version of profess was provided by The Molecular Sciences Software Institute (MolSSI) in the form of a software fellowship carried out during Fall 2019.