DESCRIPTION="SHELX system of crystallographic programs" HOMEPAGE="http://shelx.uni-ac.gwdg.de/SHELX/" Visit the homepage for details like how to obtain shelx. shelx can solve and refine crystal structures.
Created attachment 75182 [details] shelx97-bin ebuild
Excellent, but why binary? The source is available for almost all of it.
Well, I just had this ebuild lying around here for some time. I'll look into making one for the f-source.
Created attachment 75281 [details] first version of a shelx97 ebuild (non binary) I tried to adept the platon ebuild in portage to shelx. One problem is that shelx would need a f95 compiler for some programms. Apart from this the correct license has to be picked/added into portage.
(In reply to comment #4) > Created an attachment (id=75281) [edit] > first version of a shelx97 ebuild (non binary) > > I tried to adept the platon ebuild in portage to shelx. One problem is that > shelx would need a f95 compiler for some programms. Apart from this the correct > license has to be picked/added into portage. Either recent ifc or gcc-4 will provide f95.
Created attachment 75329 [details] 2nd version of shelx-src ebuild I've improved the ebuild a little bit. Now if someone could tell me how I could please portage to use ifc, I could actually test it. Currently it barfs with: USE="dosformat ifc" ebuild /usr/local/portage/sci-misc/shelx97/shelx97-20051221.ebuild digest install >>> Generating digest file... <<< shelx97-20051221.tgz >>> Generating manifest file... <<< files/digest-shelx97-20051221 <<< shelx97-20051221.ebuild >>> Computed message digests. >>> md5 files ;-) shelx97-20051221.ebuild >>> md5 files ;-) files/digest-shelx97-20051221 >>> md5 src_uri ;-) shelx97-20051221.tgz * You need one of these Fortran Compilers: g95 ifc * Installed are: ifc * Current Fortran Compiler is set to g77, which is not usable with this package !
Try setting FC or F77 or so. fortran.eclass isn't really supporting f90 yet, that's on another bug. But should be able to fool it with those vars.
Ok, setting FC and F77 to ifc works around the bug in fortran.eclass, but as ifc seems to be comercial I cannot test if it will work further than this: FC="ifc" F77="ifc" USE="dosformat ifc" ebuild /usr/local/portage/sci-misc/shelx97/shelx97-20051221.ebuild digest install >>> Generating digest file... <<< shelx97-20051221.tgz >>> Generating manifest file... <<< files/digest-shelx97-20051221 <<< shelx97-20051221.ebuild >>> Computed message digests. >>> md5 files ;-) shelx97-20051221.ebuild >>> md5 files ;-) files/digest-shelx97-20051221 >>> md5 src_uri ;-) shelx97-20051221.tgz * You need one of these Fortran Compilers: g95 ifc * Installed are: ifc >>> Checking shelx97-20051221.tgz's mtime... >>> /usr/local/portage/sci-misc/shelx97/shelx97-20051221.ebuild has been updated; recreating WORKDIR... >>> Unpacking source... >>> Unpacking shelx97-20051221.tgz to /var/tmp/portage/shelx97-20051221/work Converting ciftab.def to use CRLF Converting ciftab.f to use CRLF Converting etime.f to use CRLF Converting exit.f to use CRLF Converting fdate.f to use CRLF Converting flush.f to use CRLF Converting shelxa.f to use CRLF Converting shelxd.f to use CRLF Converting shelxh.f to use CRLF Converting shelxl.f to use CRLF Converting shelxlv.f to use CRLF Converting shelxpro.f to use CRLF Converting shelxs.f to use CRLF Converting shelxsv.f to use CRLF Converting shelxwat.f to use CRLF >>> Source unpacked. >>> Compiling source in /var/tmp/portage/shelx97-20051221/work/unix ... /usr/local/portage/sci-misc/shelx97/shelx97-20051221.ebuild: line 53: ifc=ifc: command not found ifc -o shelxl shelxl.f shelxlv.f -O2 Error: A license for FCompL could not be obtained (-1,359,2). Is your license file in the right location and readable? The location of your license file should be specified via the $INTEL_LICENSE_FILE environment variable. License file(s) used were (in this order): 1. /opt/intel/licenses/*.lic 2. /opt/intel/compiler70/ia32/bin/*.lic Please visit http://support.intel.com/support/performancetools/support.htm if you require technical assistance. ifcbin: error: could not checkout FLEXlm license !!! ERROR: sci-misc/shelx97-20051221 failed. PS: Looks like the binary-ebuild is the better choice for the moment as long as gcc4/g95 isn't stable.
After some more intese search I was able to find the ifc pendant of the icc download/free-license. I'll check back as soon, as I get the lic-file.
Created attachment 75384 [details] updated ebuild Fixed an if statement. I just tried to build shelx with ifc-7. It spit out lots of remarks but failed on linking: ld: errno: TLS definition in /lib/libc.so.6 section .tbss mismatches non-TLS reference in /opt/intel/compiler70/ia32/lib/libIEPCF90.a(f90file.o) /lib/libc.so.6: could not read symbols: Bad value
Try a newer ifc, both 9 and 8 are available for non-commercial/academic now.
FYI the source for shelxc and shelxe were just released, as well as large improvements to the programs.
And yet again they've been updated.
Should work better now that gfortran is in ~arch.
I just wrote and committed an ebuild last night. Doesn't build on gfortran now, so only enabled for ifc.
Thanks for your work Donnie. I'm happy that this tool is in portage, now. But could you add the dosformat bit from my ebuild, as this is quite useful for mixed win/linux environments (like on campus here), please?
Sure, will do when I have a few min.
Fixed
