BASF and Matgenix jointly release an open-source package to facilitate molecular simulations.
With the open-source release of turbomoleio, BASF and Matgenix provide a new tool to the community to facilitate the setup and analysis of quantum chemistry computations. BASF also reaffirms its long-term relationship with Matgenix through this collaborative work.
With the development of new and better methods, algorithms and computers, quantum chemistry has evolved in the last two decades from very specific fundamental research topics to large-scale industrial applied chemistry. Indeed, it is now possible to predict the properties of hundreds of thousands of new or existing molecules in order to find the most suitable ones for a given application. Such high-throughput searches require to develop additional tools to facilitate the automation of these simulations.
The turbomoleio package [1] is the base component and a prerequisite to the automation of simulations, allowing to prepare calculations for and analyze the results performed with Turbomole [2] in a structured and automatic way. Turbomoleio provides a set of python tools that facilitate the development of more complex simulations involving many interdependent steps. Matgenix can help their industrial partners to set up and develop their own workflow infrastructure.
This work has been achieved by combining Matgenix’s expertise in automated simulations, scientific workflows, database management and quantum simulations with BASF’s expertise in the Turbomole software and quantum chemistry in general. Turbomoleio is released under the GPL v3 license, with BASF and Matgenix as co-holders of the copyright. Matgenix will continue to maintain and develop the package, keeping a close collaboration with BASF. We hope that this work will benefit both to and from the quantum chemistry community.
[1] https://matgenix.github.io/turbomoleio.
[2] Turbomole (https://www.turbomole.org/) is one of the most efficient and stable packages for quantum chemical simulations of molecules, clusters, periodic systems, and solutions.
