An integrated 'workbench' environment for Quantum Crystallography
Lead Research Organisation:
Durham University
Department Name: Mathematical Sciences
Abstract
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Organisations
| Description | Quantum Crystallography CIF dictionary working group |
| Geographic Reach | Multiple continents/international |
| Policy Influence Type | Participation in a guidance/advisory committee |
| Impact | Being able to report the results of new crystallographic techniques is essential to maintain the integrity of the field. |
| Title | QCrBox |
| Description | The QCrBox (Quantum Crystallography Box) is the core product to be developed during this award. The current version (March 2024) is an alpha developer release version. It is functional, and several sample applications are included. The documentation is up to a standard that knowledgeable developers and contributors can work with the software. |
| Type Of Technology | Software |
| Year Produced | 2023 |
| Open Source License? | Yes |
| Impact | This product will keep all participating crystallographic software (contributions are open to all) under one umbrella. The QCrBox manages the data flow of the crystallographic data between the various participating software; installation can be local, in a local cloud or public clouds; access is via any standard browser. This will be the future of crystallography. |
| URL | https://github.com/QCrBox/QCrBox |
| Description | IUCr Melbourne Workshop |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | We organised a QCrBox workshop at the General Assembly of the International Union of Crystallographers in Melbourne, Australia. We introduced the QuantumBox project to the main stakeholders in Quantum Crystallography and engaged with interested practising crystallographers. We engaged with the most important players and software authors during this workshop. In-depth discussions were held regarding the scope and direction the project is taking. This provided essential feedback for the future direction of the project (which was in it's first year a the point of the workshop) |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://iucr2023.org/workshops/ |
| Description | Talk at the BCA Spring Meeting Sheffield |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Niklas Ruth gave the first public talk at the British Crystallography Association Spring Meeting in 2023. The audience consisted of potential contributors to the box as well as future users. The concept was highly praised by the audience, and many discussions ensued. |
| Year(s) Of Engagement Activity | 2023 |
| Description | Talk at the IUCr Conference in Melbourne |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | A talk in a Quantum Crystallography session during the General Assembly of the International Union of Crystallographers in Melbourne, Australia. The Quantum Box project was introduced to an audience of practising crystallographers. A lively discussion followed the talk, and many offline discussions followed during the rest of the conference. |
| Year(s) Of Engagement Activity | 2023 |
| Description | Workshop at 'Computer Fayre' during the IUCr Conference in Melbourne |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | A hands-on workshop where the QuantumBox project was introduced practically. |
| Year(s) Of Engagement Activity | 2023 |