Welcome

Warning

This site supports the development release of a completely rewritten profess. The serial version is ready for public testing and use, but continued tweaks should be expected. Feedback is appreciated!

For now, releases will be tagged v4-dev-x, with x as the release number. Eventually, after incorporating feedback and finalizing the API, we will make a v4.0.0 release.

For users preferring profess 3, it is available here.

profess is a high-performance engine for orbital-free density functional theory (OFDFT). While the latest version was completely rewritten, it draws on the innovations of earlier profess releases.

The new profess code is predominantly modern C++, compiled into a library with a clean API. 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.