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Re: Fwd: Wrap-up of IPC?

Kudos to Saulius (and to Kamil as CommDat representative) for
maintaining a strong voice for data definition and exchange
within the Congress programme.

I've noticed the possible interest in a new CIF dictionary
for quantum crystallography in a number of presentations at
the Prague Congress, and hope that progress can be made there.
I think also the relatively recent topoCIF and magCIF
dictionaries would benefit from some more fanfare (they
will get their own chapters in the 2nd edition of Volume G;
I wonder if they might feature in the IUCr Newsletter?),
and I'm hopeful that the high-pressure initiative will make

Another potential mechanism for COMCIFS exposure during the
Congress could be an Open Meeting (in the spirit of the
Open Commission Meetings). These usually take place in the
lunchtime slot, and are unlikely to draw a big audience, but
I wonder if the time is ripe to propose one in order to
encourage "birds of a feather" discussions among anyone
sufficiently interested.

There is usually also a business ("closed") COMCIFS meeting,
though Prague established the precedent of having this as
a virtual meeting after the main Congress, which I thought
went very well last time.


On 13/05/2022 06:49, James H via comcifs wrote:
> 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,
> James.
> (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
> with COMMDAT.
> 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
> workshop.
> 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,
> Saulius
> Refs.:
> [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]
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