2021 will be the last year that DASH is included in the CSD Software Portfolio - after this it will be available as an open source project on GitHub.

This page explains what that means for you, and will be updated with new information as we work towards this change.

 

DASH moving to open source 2021

 

What is DASH?

The program DASH1, which has been distributed by the CCDC since the public release of version 1.0 in April 2001, is one of the most well-known and successful packages for crystal structure solution from powder diffraction data. The concepts behind DASH, as well as the initial software package, were first developed and published by Bill David, Kenneth Shankland and Norman Shankland in 19982. The software was then taken on by the CCDC to support, maintain and distribute, and DASH has also been the subject of a long-term, successful collaboration with the originators including many software and scientific improvements made over the years both by the CCDC and by the research groups of Bill David, Kenneth Shankland and Norman Shankland. Recent research and improvements include the work done by Kabova, Shankland and co-workers to illustrate the benefits of using conformational information (Mogul) to help solve structures3 and to fine-tune the parameters of the simulated annealing algorithm at the heart of DASH4.

 

Why is it moving out of the CSD software portfolio?

The functionality of DASH is now at the periphery of the CSD software portfolio, and as such we have not been able to spend much time developing its functionality in recent years. To make sure DASH continues to be available to use, and has the chance to grow and change, we are going to make it available as open source on GitHub. This will allow anybody to download and use DASH, but also contribute to developing it further.

This change will also give our team more time to focus on other developments within the CSD-Materials suite.

 

What will change for me as a user?

Once the change to open source is made, you will need to download DASH from the CCDC Open Source GitHub project. You will not need a CSD licence to access or use DASH once it becomes open source, but the effectiveness of structure solution in DASH will still be enhanced by CSD data (as shown by Kabova and co-workers4) if you do have an active CSD licence via the link to Mogul conformational data. The CCDC will continue to test and maintain the interface mechanism to Mogul data going forward to ensure this remains functional. You will also still be able to visualise solved structures in Mercury using either the free version of Mercury, or the CSD licensed version.

If you want to make changes or develop DASH functionality, you will be able to contribute yourself through GitHub.

 

When will the change happen?

We anticipate that DASH will become available in the CCDC Open Source GitHub project in late 2021 - we will update exact dates here when we have them.

 

Learn more and get involved

Kenneth Shankland will be speaking at the BCA/BACG virtual meeting in April 2021 about DASH and its applications and developments - you can learn more here.

Look out for updates on our monthly newsletter - sign up here.

If you want to give us your feedback or ideas about this change, or are particularly interested in contributing to the development of DASH in the future, please e-mail hello@ccdc.cam.ac.uk.

We are actively looking for interested people to guide this transition to open source and contribute to the development of DASH in the future. If you want to take part email hello@ccdc.cam.ac.uk 

 

References

  1. DASH: a program for Crystal Structure Determination from Powder Diffraction Data. W. I. F. David, K Shankland, J. van de Streek, E. Pidcock, W. D. S. Motherwell, J. C. Cole. J. Appl. Cryst., 39, 910-915, 2006. DOI: 10.1107/S0021889806042117
  2. Routine Determination of Molecular Crystal Structures from Powder Diffraction Data. W. I. F. David, K. Shankland, N. Shankland, Chem. Commun., 931-932, 1998. DOI: 10.1039/a800855h
  3. Improved crystal structure solution from powder diffraction data by the use of conformational information. E. A. Kabova, J. C. Cole, O. Korb, A. C. Williams, K. Shankland, J. Appl. Crystallogr., 2017, 50 1421-1427. DOI: 10.1107/S1600576717012596

  4. Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm. E. A. Kabova, J. C. Cole, O. Korb, M. Lopez-Ibanez, A. C. Williams, K. Shankland, J. Appl. Crystallogr., 2017, 50 1411-1420. DOI: 10.1107/S1600576717012602