[xcrysden] Question regarding Crystal17

[Bojana Paskas Mamula]

Dear Matic and Ulrich,

thank you for your answers. Since I have older version of Xcrysden, I have
to install the last one first and then try to apply your suggestions. I
will let you know if it worked.

Thanks once again
Bojana

On Thu, May 16, 2019 at 9:12 AM Ulrich Wedig <U.Wedig at fkf.mpg.de> wrote:

> Dear Bojana,
>
> I had the same problem, XCrySDen (V1.5.60) didn't run with CRYSTAL17.
> However, I now use a workaround.
>
> I have to admit, that I'm not an XCrySDen expert, and I cannot garantee,
> that the workaround may not cause any other problem. At least for me it
> works
>
> $XCRYSDEN_TOPDIR/Tcl/check_package.tcl checks the CRYSTAL version and sets
> the variable c95_version. This works up to CRYSTAL14. CRYSTAL17 is not
> recognized. As workaround I added the following lines in check_package.tcl:
>
> 118a119,122
> >                       "*    CRYSTAL17    *" {
> >                           set system(c95_version) "14"
> >                           break
> >                       }
>
> With this change, XCrySDen recognizes CRYSTAL17, however, it behaves like
> using CRYSTAL14 as c95_version is set to "14".
>
> To make a correct adaption, c95_version should be set to "17", but then
> you have to modify  a lot of other scripts accordingly. I have not the
> overview over all the dependencies in XCrySDen to do this.
>
> So for me this workaround is o.k.
>
> Best regards,
>
> Ulrich
> On 5/14/19 11:56 AM, Bojana Paskas Mamula wrote:
>
> Dear Mr/Mrs,
>
> since Xcrysden offers options to open CRYSTAL-95/98/03/06 input or
> properties files, I am wondering why isn't that working for CRYSTAL17?
>
> Best regards
> Bojana
>
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>
> --
> -----------------------------------------------------------------
> Dr. Ulrich Wedig                              Tel. 0711/6891535
> Max-Planck-Institut fuer Festkoerperforschung FAX  0711/6891502
> Heisenbergstr. 1
> 70569 Stuttgart                               U.Wedig at fkf.mpg.de
> -----------------------------------------------------------------
>
>
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