[Cod-bugs] Cif files with incorrect set of group operators

[Steef Boerrigter]

Saulius,

I certainly agree to signing to these changes. I was just not aware of
how the system works.
I do most of this work at home as a hobby on my laptop after dinner. I
will look at it tonight.

Steef


On Thu, Feb 23, 2023 at 9:20 AM Saulius Gražulis <grazulis at ibt.lt> wrote:
>
> Dear Steef,
>
> many great thanks for your updated CIFs! I'm sorry that I did not yet
> answer your previous e-mail, which I will do in a while; for now I want
> to discuss the final amendments to the CIFs so that we commit you
> corrections to the COD.
>
> On 2023-02-22 10:07, Steef Boerrigter wrote:
> > An iron-clad test to see if the operators are self-consistent is to
> > apply each operator to each other operator which in each case should
> > produce an existing operator.
> > I ran this test on all the database entries and it failed in (only!) 15 cases.
> > In most cases there are missing operators, which means that software
> > that relies on the operators directly will have missing atoms in the
> > unit cell.
> > In other cases,it is clear that the authors attempted to manually edit
> > the spacegroup symmetry operators, but made some mistake in doing so.
> >
> > I manually went through each case and fixed the issue in a way that
> > requires the least amount of edits to make clear exactly where the
> > mistake was made -- as opposed to just completely replacing the entire
> > operator block.
> >
> > I have added a diff file of (today's) database entry with the fixed
> > version of the cif. The diff file includes my analysis of what went
> > wrong with the operators.
> > I am also including the fixed cif files.
>
> Thanks a lot for the fixes! They are extremely valuable! The corrections
> are just fine and can be committed to the COD.
>
> Would your wish/agree to sign these corrections by your name? The COD
> data curation practice is to describe what changes were done to the
> entry in the entry itself, and to attribute the authorship of the
> changes to the person who suggested or made them. I attach one of the
> files sent by you with the final comments before the commit. Your name
> is mentioned at the '_cod_changelog_entry', id 2. If you agree with
> mentioning your name, I will prepare the remaining file in the same way
> and commit them to the COD.
>
> You may (as per copyright law :) ) stay anonymous, but I think it is
> very fair to give you credit for these fixes. I envisage the future
> where data curation will count as scientific output in our universities
> ;) If you would like to include your ORCID, we can do that as well
> (we'll have to prepare a new data name for that, but this should be quick).
>
> Please let me know how you feel about the changes. Meanwhile I'll
> annotate the remaining files, and at that point we are one 'Enter' press
> way from getting them into the COD :).
>
> Regards,
> Saulius
>
> --
> Dr. Saulius Gražulis
> Vilnius University, Life Science Center, Institute of Biotechnology
> Saulėtekio al. 7, LT-10257 Vilnius, Lietuva (Lithuania)
> phone (office): (+370-5)-2234353, mobile: (+370-684)-49802, (+370-614)-36366
>