This is a fairly major update to Olex2. The major changes are outlined below.
Reworked Help System for the GUI
You may have noticed that the help system looks different from what it used to be. It is also much more complete – although nowhere as complete as we would like it to be.
The entire help system is generated from MarkDown files which are available from
where these files render into some very readable format. This also means that anyone can contribute to our help system – please request commit permission from us and we will welcome you as a valued contributor. In the long term, we are also planning to make this help available in different languages – if you can help with a translation, please also let us know.
NoSpherA2 supersedes HARt
The Hirshfeld Atom Refinement team of Simon Grabowsky, Dylan Jayatilaka, and coworkers worked hard on this exciting new refinement tool. It has been superseded by the more powerful NoSpherA2 (available under the Work tab) for refinement involving nonspherical form factors. Note that NoSpherA2 still includes the HARt tool for those wishing to perform Hirshfeld atom refinement.
Sometimes it is necessary to refine the extinction, and sometimes it is not. Olex2 now makes this decision automatically (it refines EXTI if the value is twice its e.s.d.). If you un-tick the box, EXTI will not be refined, and if you re-tick the box, it will be refined. You are in control!
No more _publ_* items in the CIF
After many discussions with publishers, the IUCr and the CCDC, we have decided to remove all items starting with _publ_* from our CIF files. These have been replaced with _audit_* instead, since each structure is a ‘stand-alone’ piece of work and its authors should be clearly known and acknowledged, regardless of where the structure eventually ends up. More info on URL[https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Caudit_author.html, _audit_author] here.