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COMCIFS draft report 2021
- To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <firstname.lastname@example.org>
- Subject: COMCIFS draft report 2021
- From: James H <email@example.com>
- Date: Wed, 6 Apr 2022 12:46:56 +1000
Dear COMCIFS, Please see below a draft of the report to the IUCr Executive for 2021. If you see any omissions or can think of some improvements please let me know by the end of the week. thanks, James. COMCIFS report 2021 =================== COMCIFS is responsible for maintaining and developing the suite of standards known as the Crystallographic Information Framework (CIF) on behalf of the IUCr. These standards include a data format (CIF), a multitude of discipline-specific dictionaries describing the contents of data files, and the language in which these dictionaries are written (DDLm). The Worldwide Protein Data Bank (wwPDB) is separately responsible for a large and rapidly expanding collection of CIF definitions that encompass concepts and techniques used in the macromolecular community. At the start of 2021 COMCIFS consisted of five voting members and a broad collection of advisers and observers. The voting members were James Hester (Chair), John Bollinger (Co-Secretary), Brian McMahon (Co-Secretary), John Westbrook, and Herbert Bernstein. A productive COMCIFS business meeting was held online at the end of August following the IUCr meeting. In addition to this meeting, ongoing COMCIFS business was conducted as usual via the associated IUCr mailing lists. 2021 saw the untimely death of long-time voting member John Westbrook. John played a pivotal role in the development of COMCIFS standards over more than two decades, particularly in relation to the wwPDB, whose interests he also represented on COMCIFS. A replacement to represent the macromolecular community is being sought. Dictionary development No new dictionaries were approved this year, and no new data names were added to the core dictionary. A considerable amount of technical development took place, centred around online Github dictionary repositories. Enhancements included automated syntax and semantic checking of dictionary updates. A surprising amount of effort was needed to develop a "Dictionary Style Guide", specifying precisely how plain-text dictionaries should be formatted: a standard layout makes it simple to assess changes to dictionaries, and to use automated tools for dictionary editing and updating. The IUCr journals adopted imgCIF as part of a workflow for dealing with raw data files. As part of this effort extensions to imgCIF were designed for referencing external data, and, as imgCIF was originally developed as an adjunct to the macromolecular mmCIF dictionary, a way in which imgCIF data names could be combined with data names from the core dictionary was checked and specified. International Tables Volume G COMCIFS members are closely involved with the preparation of the second edition of International Tables Volume G ("Production and exchange of crystallographic data"). This year saw several of the new dictionary chapters move to the review stage, with only one of the new dictionary chapters outstanding. Further information is available in the report of the Commission for International Tables. Interactions with other groups COMCIFS is represented on the NeXus International Advisory Committee (NIAC), which primarily develops the NeXus raw data standards for large facilities. No developments relevant to CIF occurred this year. Links were also maintained with the Open Databases Integration for Materials Design (OPTIMADE) initiative, and with the Crystallography domain of the European Materials and Modelling Ontology (EMMO) consortium. As a result of these links J Hester gave a presentation describing CIF at a related ontology workshop in October. COMCIFS is also closely involved with the IUCr Committee on Data (CommDat). Looking forward As flagged in previous years, an ever-shrinking group of people is drawn upon to support CIF maintenance and development. This situation is not sustainable, particularly as the first generation of CIF experts move into retirement. Ideas on how this situation might be remedied were discussed with the IUCr Executive and at the August COMCIFS business meeting, and at least some of them should be realised in the near future. -- T +61 (02) 9717 9907 F +61 (02) 9717 3145 M +61 (04) 0249 4148
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