Horst Puschmann

ICDM9 Aarhus

The 9th international Charge Density Meeting took place in Aarhus in June 2022. At this meeting, Simon Coles (Southampton) and Horst Puschmann (Durham) announced QuantumBox during a special plenary session.

During this session, we introduced the project, and asked the audience to participate in a giant mural that we had projected onto the screen and participants could simultaneously edit.

We collected the kind of software and techniques that the participants would like to see in QuantumBox — both from a User as well from a Contributor point of view.

Organisation

The project has been funded for three years (starting in September 2022) and is led by the University of Southampton and Durham University. This publicly funded project is open source and free to use for everyone. Anyone with an interesting in contributing their software – be it a large and complex software system or a single function is welcome to join QuantumBox. Professional research software engineers will work with contributors to ensure that the integration will be carried out sustainably and with maximum effect. QuantumBox has been endorsed and has the full support of the relevant European and IUCr commissions in quantum crystallography. The governing body of the project, together with the crystallographic expertise available in Southampton and Durham ensures that this really will be the future of crystallography.

Resilience

Inherent to QuantumBox is a desire to protect contributing software as well as resulting structures from falling into oblivion as time goes by. By linking their crystallographic software to QuantumBox, authors can ensure that their contribution to the field of crystallography will endure. Equally, when authoring a crystal structure of any kind though QuantumBox, a full version history is maintained so that every step along the analysis can be repeated using the correct version of the various software that was used during creation.

Reusability

QuantumBox evolves by constantly increasing the number of reusable functions which are available for use by all participating existing software – or from which entirely new crystallographic software can be built. This is achieved by contributing the Quantum Crystallographic Toolbox (qctbx) to the well-established cctbx project.

Interoperability

The data management system underlying QuantumBox ensures that many ‘standard’ crystallographic packages can operate securely on the same data. This covers the entire crystallographic workflow including data integration, primary structure solution and refinement as well as cutting-edge modern refinement techniques.

We are inviting all existing and future crystallographic software to become part of QuantumBox. If you are interested in contributing _your_ software to this community project, please contact us via the form on the about page.