The ONETEP Coding Retreat 2022 took place from the 20th-22nd September, at the Rutherford Appleton Laboratory. The sixteen attendees, were from the ONETEP Developer Groups at Southampton, Warwick, Imperial, STFC, and we were joined by participants from Oxford, Trinity College Dublin, and several from representative groups of users including Diamond and the Rosalind Franklin Institute. We began by outlining the ideas behind the new Software for Research Communities project, and worked on the code, its documentation, and the website. We initiated many strands of developments to aid the future maintainability and developability of the code.
This ONETEP coding retreat was sponsored by CCP9
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Those with an existing license should contact Jacek Dziedzic for an updated version. Those not yet in possession of a License, see here for the terms (and remember, it is free for UK academics signed up to the CCP9 mailing list).
It is a very good machine for ONETEP – which is already available as a module. See here for some performance benchmarks showing scaling of large jobs.