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Fwd: Wrap-up of IPC?

  • To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
  • Subject: Fwd: Wrap-up of IPC?
  • From: James H <jamesrhester@gmail.com>
  • Date: Fri, 13 May 2022 15:49:35 +1000
  • In-Reply-To: <af4b1607-18fd-95e4-da54-053586f25c23@ibt.lt>
  • References: <CAM+dB2c4JvQ-9B3F7ia98eVrWjr51=P5QELxSrO80A-X8DmdhA@mail.gmail.com><af4b1607-18fd-95e4-da54-053586f25c23@ibt.lt>

Please find below our representative's report on the recent
International Program Committee's meeting in Melbourne.

Some comments from me: This is the first time in my time as chair that
COMCIFS has been invited to participate directly, albeit somewhat
late, and so we were a bit less prepared than we might have been.
Nevertheless, I think the outcome is pretty much what we were aiming
for: as I understand it COMCIFS are co-sponsors of two MS topics that
are close to current COMCIFS concerns. Whether or not these will go
ahead will be formally advised at a later date. The MS topics are:

- "Raw diffraction data reuse: warts and all", Chairs: Selina Storm
and Loes Kroon-Batenburg;
- "Interoperability of Crystallographic Data and Databases", Chairs:
Ian Bruno and Alice Brink.

I also note that quite apart from the formal program there was
interest expressed in moving forward on dictionaries and running
workshops. We should take these forward, so if anybody reading this
email would like to take the lead on organising a topic-specific
workshop (e.g. dictionary for high pressure crystallography) at
IUCr2023 or creating a working group for dictionary development you
are most welcome to get in touch.

On behalf of COMCIFS I thank Saulius for putting in the time over the
two full days of the IPC meeting to present and negotiate with the
other representatives.

best wishes,

(Slightly edited report from Saulius follows)

---------- Forwarded message ---------
From: Saulius Gražulis <grazulis@ibt.lt>
Date: Fri, 13 May 2022 at 15:21
Subject: Re: Wrap-up of IPC

Dear COMCIFS members,

this is my wrap-up of the IPC meeting and the COMCIFs representation in it.

My feeling was, and still is, that the most important issue for
COMCIFS and the CIF user community is at the moment interoperability
and coherence in the CIF use. James and myself have witnessed and
participated in several activities in which practitioners of sciences
adjacent to crystallography – material scientists, computational
material scientists, ontologists – are recognising the need to
describe their fields in a formal way and to create standardised data
exchange interfaces. Notable efforts in this direction are OPTIMADE
[1] and EMMO [2] (but the list is by no means exhaustive). It is
therefore very important that the descriptions of crystallographic
entities are scientifically correct and follow the best standards
endorsed by the IUCr and COMCIFS, compatible to the maximum extent
possible with the ones already used in the crystallographic community,
so that data exchange is as smooth as possible.

With these thoughts in mind I made my presentation at the IPC. I
attach the slides which I used during the presentation.

The main ideas which I expressed were

- the need to coordinate efforts, to ensure compatibility and
interoperability in different branches of science;

- reuse of existing standards (e.g. popularise CIF, ITC, Acta Cryst.
definitive papers) wherever possible;

- dialogue between communities.

I did not propose any specific MS on CIF – partially because I was
late to do this and not quite sure how IPC works, partially because
there were too many MS already and most probably a merge proposal
would have been put forward anyway. I therefore proposed that topics
important to COMCIF are discussed together with COMMDAT at the
respective MS, and endorsed these MS on behalf of COMCIFS. This
proposal was met with interest by Kamil Dziubek who represented
COMMDAT, and acknowledged by John Helliwell, so I think we can go in
this direction.

I apologise that I put forward these proposals without first
discussing them in depth in COMCIFS. Partially this happened because I
was not quite familiar with the IPC working procedures, and the
decision had to be made quickly to have COMCIFS presence in the
conference. I hope however that the outcome is satisfactory for the
CIF community; in any case, we have a lot of common issues to discuss

The proposals were met with interest (from my "notes.txt" on day 1):

- Paulina Dominiak wrote:

   "Saulius, QCr Comm is interested very much in extending CIF
   definitions to accommodate new models developed by us, including
   wave function representation, and extension of multipole model,
   etc., important for data exchange and validation."

- people from powder community proposed (orally):

  -- join with journal efforts to publish papers on
     their areas:

     --- powder crystallography

     --- time-resolved crystallography, time series

  -- there is a need to establish quality criteria (!!!) (in powder
diffraction and time resolved experiments – S.G.)

It seems to me, and was voiced during the IPC, that a CIF workshop on
dictionaries and CIF use would be appropriate. The workshops however
would be voted and decided separately, so the issue was not further
considered at the IPC. I'm not sure if we can still propose such

I also co-voted on plenary and keynote speaker lists; those lists
sparked some discussions (not directly related to CIF or data
exchange) – how to best ensure gender, regional and topic balance.
Some ideas/procedures were that a) quotas are bad thing; however
speakers will be selected from male and female candidate lists in
50%:50% proportions (thus essentially enforcing gender quotas) b)
there might be a region representation disbalance; partially because
some regions were not as active in putting forward proposals as others
c) sometimes complete balance is unattainable at the moment; for
instance Latin America region had lower proportion of female speakers
proposed to start with; this can not be addressed in the IPC but might
need broader policy discussions; d) we should not strive for topic
balance – the proposed and selected topics reflect current interests
in crystallographic community, so their (potentially uneven)
proportions are in best interests of all participants.

I did not yet write follow-up mails to Paulina or Kamil, but I/we
probably should...

Sincerely yours,


[1] Andersen, C. W. et al. OPTIMADE, an API for exchanging materials
data. Scientific Data, Springer Science and Business Media LLC, 2021,
8, 1-10, DOI: https://doi.org/10.1038/s41597-021-00974-z

[2] Elementary Multiperspective Material Ontology (EMMO), URL:
https://github.com/emmo-repo/EMMO [accessed 2022-05-13T07:46+03:00]

Dr. Saulius Gražulis
Vilnius University, Life Science Center, Institute of Biotechnology
SaulÄ—tekio al. 7, LT-10257 Vilnius, Lietuva (Lithuania)
phone (office): (+370-5)-2234353, mobile: (+370-684)-49802, (+370-614)-36366

T +61 (02) 9717 9907
F +61 (02) 9717 3145
M +61 (04) 0249 4148



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