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#1024 XCrysden

closed-accepted
5
2012-01-11
2011-11-25
Ralph Gebauer
No

XCrysden is a crystalline and molecular structure visualisation program, which aims at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated.
This program is widely used in the ab initio electronic structure community, and it would be really nice if it could be included in fink.
See: http://www.xcrysden.org/

Discussion

  • For reference:

    xcrysden builds on Lion with dependencies on fftw3, meschach, tcl/tk 8.5 and gcc4.6 (for gfortran). Several flags need to be changed in Make.sys (copied from system/Make.macosx-x11) to satisfy missing symbols etc. However, running xcrysden gives this error:

    XCRYSDEN_TOPDIR=/src/XCrySDen-1.5.24-src
    XCRYSDEN_SCRATCH=/Users/nieder/xcrys_tmp

    Running on platform : unix
    Operating system : Darwin
    Package Whirlgif: /sw/bin/whirlgif
    Package Mencoder: /sw/bin/mencoder
    Package Ppmtompeg: /sw/bin/ppmtompeg
    Package Xwd: /usr/X11/bin/xwd
    Executing: /src/XCrySDen-1.5.24-src/bin/ftnunit
    /src/XCrySDen-1.5.24-src/xcrysden: line 227: 48432 Segmentation fault: 11 ${XCRYSDEN_TOPDIR}/bin/xcrys ${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- $XCRYSDEN_TOPDIR $XCRYSDEN_SCRATCH "$@" > /dev/null

    I've tried pointing to both Fink's tcl/tk and the system tcl/tk (both are 8.5) with the same result. I have no idea on how to troubleshoot this, but hopefully someone reading this will be able to get past this point.

    Submitter: feel free to bring this to the attention of the xcrysden programmers. While they offer an OS X binary download, having Fink do the installation would cut down on duplicate libraries. If they can offer suggestions, I'd be happy to try them out.

     
  • Ralph Gebauer
    Ralph Gebauer
    2011-12-21

    Dear Hanspeter,
    Thanks a lot for your efforts. I have talked to the developer of XCrysden, Anton Kokalj.
    He would be very happy to help with the inclusion of his program in fink. The problem is that he has no macintosh himself, and apparently the error messages which you posted are much too generic to figure out what went wrong.
    Is there any chance that the two of you get in touch somehow to solve the issue?
    Anton can be reached at tone.kokalj@ijs.si
    Thanks a lot to anyone who could help!

    Ralph

     
  • I went ahead and contacted Anton Kokalj on the 24th. Still no response, but it is holiday season...

     
    • assigned_to: nobody --> nieder
    • status: open --> closed-accepted
     
  • xcrysden is now in Fink for 10.7. I don't have 10.5 or 10.6 available, so I haven't been able to test it to verify before adding it there, but I see no reason why it shouldn't work. If you have 10.5 or 10.6 and you wish to test it let me know and I'll walk you through the steps for testing so it can be added to the official CVS.