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COMCIFS report for 2020

  • To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
  • Subject: COMCIFS report for 2020
  • From: James H <jamesrhester@gmail.com>
  • Date: Mon, 12 Apr 2021 12:57:57 +1000
Dear COMCIFS members,

Please see below a draft report for calendar year 2020, which will be submitted to the IUCr Executive and eventually appear in print.  Please let me know as soon as possible if I have left any important CIF-related developments out, or if there are any mistakes.


COMCIFS report 2020

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.

COMCIFS consists of five voting members and a broad collection of
advisers and observers. The current voting members are James Hester
(Chair), John Bollinger (Co-Secretary), Brian McMahon (Co-Secretary),
Herbert Bernstein, and John Westbrook.  All business of COMCIFS in
2020 was conducted via the associated IUCr mailing lists.

Dictionary development

No new dictionaries were approved this year. Around a dozen new definitions
were added to the core dictionary.

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"). The bulk of the original material
for the second edition, covering updated standards, has now been
written and reviewed. Further information is available in the report
of the Commission for International Tables.

Interactions with other groups

Herbert Bernstein represents COMCIFS on the NeXus International
Advisory Committee (NIAC), which primarily develops raw data standards
for large facilities.  NeXus standards have recently been developed to
allow incorporation of CIF data names into raw data files, and this
capability has seen significant uptake in 2020.

In 2020 links were also formed with the Open Databases Integration for
Materials Design (OPTIMADE) initiative, and with the Crystallography
domain of the European Materials and Modelling Ontology (EMMO)
consortium.  Both these groups now plan to rely on IUCr dictionaries
to automatically populate their ontologies, which necessarily need to
include descriptions of crystal structures as part of their larger
goals of describing complex materials.

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. This situation improved slightly in
2020, with some new observers and participants joining both COMCIFS
and the core dictionary maintenance group.
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