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author | Donnie Berkholz <dberkholz@gentoo.org> | 2008-11-06 15:44:09 -0800 |
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committer | Donnie Berkholz <dberkholz@gentoo.org> | 2008-11-06 15:44:09 -0800 |
commit | a714e72703e346c9e31f713ce3f24ab873c21bd3 (patch) | |
tree | ac7105515afa82fd4f67a5bb1eaedc65d8accc7e /sci-chemistry | |
parent | mole-bin: Replacement for Caver, including Pymol plugin. (diff) | |
download | dberkholz-a714e72703e346c9e31f713ce3f24ab873c21bd3.tar.gz dberkholz-a714e72703e346c9e31f713ce3f24ab873c21bd3.tar.bz2 dberkholz-a714e72703e346c9e31f713ce3f24ab873c21bd3.zip |
shelx: add openmp support.
Diffstat (limited to 'sci-chemistry')
-rw-r--r-- | sci-chemistry/shelx/ChangeLog | 45 | ||||
-rw-r--r-- | sci-chemistry/shelx/Manifest | 7 | ||||
-rw-r--r-- | sci-chemistry/shelx/files/20060317-autotool.patch | 47 | ||||
-rw-r--r-- | sci-chemistry/shelx/files/20060317-gfortran.patch | 20 | ||||
-rw-r--r-- | sci-chemistry/shelx/metadata.xml | 5 | ||||
-rw-r--r-- | sci-chemistry/shelx/shelx-20060317.ebuild | 72 |
6 files changed, 196 insertions, 0 deletions
diff --git a/sci-chemistry/shelx/ChangeLog b/sci-chemistry/shelx/ChangeLog new file mode 100644 index 0000000..5eb600d --- /dev/null +++ b/sci-chemistry/shelx/ChangeLog @@ -0,0 +1,45 @@ +# ChangeLog for sci-chemistry/shelx +# Copyright 1999-2007 Gentoo Foundation; Distributed under the GPL v2 +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/shelx/ChangeLog,v 1.10 2007/06/22 23:11:40 dberkholz Exp $ + + 22 Jun 2007; Donnie Berkholz <dberkholz@gentoo.org>; + files/20060317-autotool.patch: + (#163574) Build fix; check for Fortran77 compiler in autotools stuff (fix + from dawe). + + 15 Mar 2007; Danny van Dyk <kugelfang@gentoo.org> shelx-20060317.ebuild: + QA: Removed illegal use of ${ROOT}. Bug #168043 + + 12 Oct 2006; Donnie Berkholz <dberkholz@gentoo.org>; + shelx-20060317.ebuild: + Stable x86. + + 12 Oct 2006; Donnie Berkholz <dberkholz@gentoo.org>; + shelx-20060317.ebuild: + Keyword ~ppc. + + 12 Oct 2006; Donnie Berkholz <dberkholz@gentoo.org>; + +files/20060317-gfortran.patch, shelx-20060317.ebuild: + Add a patch to allow compilation with gfortran. + + 20 Sep 2006; Donnie Berkholz <dberkholz@gentoo.org>; metadata.xml: + (#148281) Change herd to sci-chemistry from sci. + + 05 Aug 2006; Donnie Berkholz <dberkholz@gentoo.org>; metadata.xml: + Remove myself as maintainer, anyone feel free to work on this, although I'll + continue to do so as well. + + 07 Jul 2006; Donnie Berkholz <dberkholz@gentoo.org>; metadata.xml: + Update to my new email address. + + 17 Jun 2006; Donnie Berkholz <dberkholz@gentoo.org>; + shelx-20060317.ebuild: + (#75384) Add the dosformat USE flag, useful for mixed Linux/Windows + environments. + +*shelx-20060317 (05 Jun 2006) + + 05 Jun 2006; Donnie Berkholz <dberkholz@gentoo.org>; + +files/20060317-autotool.patch, +metadata.xml, +shelx-20060317.ebuild: + New program for X-ray crystallographic structure determination. + diff --git a/sci-chemistry/shelx/Manifest b/sci-chemistry/shelx/Manifest new file mode 100644 index 0000000..fee983b --- /dev/null +++ b/sci-chemistry/shelx/Manifest @@ -0,0 +1,7 @@ +AUX 20060317-autotool.patch 1218 RMD160 789e9ce9292733ad8856c9faf37aaf8f35180fac SHA1 a4a1832d4ae927de5285badf2eecfecfd80ea9a0 SHA256 6c41666ddb019d8ad42413723247fd8cda76e0b754e8fdce5734a6a4ba5ba9b8 +AUX 20060317-gfortran.patch 686 RMD160 0834f5c562628db093e7cb7738be75b66b0a00d6 SHA1 58f748513c54805969d7a3155dedf4edb5a709ec SHA256 fc1b248bea13989383e12a24628c3330b781cb26b6135f2614323fad7d70cc17 +DIST shelx-20060317-mp.tgz 1208177 RMD160 c7cc95ab65b3ee9323e471ac60b861f246ff67df SHA1 1631237dafefb44a595b70eca71305679d569e96 SHA256 00c3254269404b704f8ceb5ee45c0ab71b57b4bbb04f1b72a188dd18ccced7d2 +DIST shelx-20060317.tgz 527162 RMD160 4a72471cca8a1df8839815ec7df35349817f7f31 SHA1 3ed6481e716059441253c84500965837deddf01b SHA256 8edb841fa71cae420e65fa87fdb3d829359a199aeead6522c72a08c4f72307d9 +EBUILD shelx-20060317.ebuild 1605 RMD160 9333bc71d4d048b26763e09838f109062a8be20f SHA1 0956f79a730d5462592e8fc030d89a0248732460 SHA256 e5ae329e2841ea87e23857f7b2a1137439b12a1750da282dde82fa32d8958183 +MISC ChangeLog 1671 RMD160 c4e80857c4155f8601c4257a89162955e6eec94d SHA1 95ee1547cf909adb1fb2892cf277897d743b5c38 SHA256 64dbd0aa40f3f236099e25350c4e106bddeae9a33552e4f7adb0b2ba71ce3558 +MISC metadata.xml 166 RMD160 4452298fd03e7c9395d1182bfe69d60a14144af6 SHA1 cb0b513473c0348f4f6f6cd9a132e4884155fddb SHA256 84c92b49702daf95eace8d2765215cbd8650da4ef776f9f700b5ce3785dec852 diff --git a/sci-chemistry/shelx/files/20060317-autotool.patch b/sci-chemistry/shelx/files/20060317-autotool.patch new file mode 100644 index 0000000..b90fb0a --- /dev/null +++ b/sci-chemistry/shelx/files/20060317-autotool.patch @@ -0,0 +1,47 @@ +diff -urN unix.orig/configure.ac unix/configure.ac +--- unix.orig/configure.ac 1969-12-31 16:00:00.000000000 -0800 ++++ unix/configure.ac 2006-06-04 22:31:49.000000000 -0700 +@@ -0,0 +1,12 @@ ++# -*- Autoconf -*- ++# Process this file with autoconf to produce a configure script. ++ ++AC_PREREQ(2.59) ++AC_INIT(shelx, 20060317, https://bugs.gentoo.org/) ++AC_CONFIG_SRCDIR([ciftab.f]) ++AM_INIT_AUTOMAKE([foreign]) ++ ++# Checks for programs. ++AC_PROG_FC ++AC_PROG_F77 ++AC_OUTPUT([Makefile]) +diff -urN unix.orig/Makefile.am unix/Makefile.am +--- unix.orig/Makefile.am 1969-12-31 16:00:00.000000000 -0800 ++++ unix/Makefile.am 2006-06-04 23:06:39.000000000 -0700 +@@ -0,0 +1,27 @@ ++bin_PROGRAMS = \ ++ ciftab \ ++ shelxa \ ++ shelxc \ ++ shelxd \ ++ shelxe \ ++ shelxh \ ++ shelxl \ ++ shelxpro \ ++ shelxs \ ++ shelxwat ++ ++dist_pkgdata_DATA = \ ++ ciftab.def \ ++ ciftab.rta \ ++ ciftab.rtm ++ ++ciftab_SOURCES = ciftab.f ++shelxa_SOURCES = shelxa.f ++shelxc_SOURCES = shelxc.f ++shelxd_SOURCES = shelxd.f ++shelxe_SOURCES = shelxe.f ++shelxh_SOURCES = shelxh.f shelxlv.f ++shelxl_SOURCES = shelxl.f shelxlv.f ++shelxpro_SOURCES = shelxpro.f ++shelxs_SOURCES = shelxs.f shelxsv.f ++shelxwat_SOURCES = shelxwat.f diff --git a/sci-chemistry/shelx/files/20060317-gfortran.patch b/sci-chemistry/shelx/files/20060317-gfortran.patch new file mode 100644 index 0000000..d414a8e --- /dev/null +++ b/sci-chemistry/shelx/files/20060317-gfortran.patch @@ -0,0 +1,20 @@ +--- unix.orig/ciftab.f 2006-10-12 11:44:46.000000000 -0700 ++++ unix/ciftab.f 2006-10-12 11:38:22.000000000 -0700 +@@ -377,7 +377,7 @@ + C systems. It enables a 'read-only' file to be opened for reading. + C + OPEN(LR,FILE=CIFDIR(1:K)//'ciftab.'//IS(1:L),STATUS='OLD', +- +READONLY,ERR=5) ++ +ERR=5) + GOTO 6 + 4 WRITE(*,'(/A)')' ** Cannot open file **' + GOTO 108 +@@ -1332,7 +1332,7 @@ + 6 FORMAT(3X,4('h k l Fo Fc s',5X),'h k l Fo Fc s', + +A1/A1) + 7 FORMAT(4(I4,2I3,2I5,I4,2X),I4,2I3,2I5,I4) +- 8 FORMAT($,1X,A) ++ 8 FORMAT(1X,A,$) + C + WRITE(LO,1)' '//ESC//AMP//'l0o5c1x'//ESC//'(0u'// + +ESC//'(s0p16.66h8.5v0s0b0T'//CR diff --git a/sci-chemistry/shelx/metadata.xml b/sci-chemistry/shelx/metadata.xml new file mode 100644 index 0000000..9ac9ffd --- /dev/null +++ b/sci-chemistry/shelx/metadata.xml @@ -0,0 +1,5 @@ +<?xml version="1.0" encoding="UTF-8"?> +<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> +<pkgmetadata> +<herd>sci-chemistry</herd> +</pkgmetadata> diff --git a/sci-chemistry/shelx/shelx-20060317.ebuild b/sci-chemistry/shelx/shelx-20060317.ebuild new file mode 100644 index 0000000..e8eb33b --- /dev/null +++ b/sci-chemistry/shelx/shelx-20060317.ebuild @@ -0,0 +1,72 @@ +# Copyright 1999-2007 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/shelx/shelx-20060317.ebuild,v 1.6 2007/03/15 21:49:56 kugelfang Exp $ + +inherit autotools eutils fortran + +DESCRIPTION="Programs for crystal structure determination from single-crystal diffraction data" +HOMEPAGE="http://shelx.uni-ac.gwdg.de/SHELX/" +SRC_URI="${P}.tgz + openmp? ( ${P}-mp.tgz )" +RESTRICT="fetch" +LICENSE="free-noncomm" +SLOT="0" +KEYWORDS="~ppc x86" +IUSE="dosformat openmp" +RDEPEND="" +DEPEND="${RDEPEND}" +S="${WORKDIR}/unix" + +FORTRAN="ifc gfortran" + +pkg_nofetch() { + einfo "Go to ${HOMEPAGE}" + einfo "Fill out the application form, and send it in." + einfo "Download unix.tgz, rename it to ${P}.tgz," + use openmp && einfo "download mp.tgz, rename it to ${P}-mp.tgz," + einfo "and place renamed tarballs in ${DISTDIR}." +} + +src_unpack() { + unpack ${A} + epatch ${FILESDIR}/${PV}-autotool.patch + epatch ${FILESDIR}/${PV}-gfortran.patch + + if use openmp; then + for i in shelxh shelxlv; do + cp mp/${i}_omp.f unix/${i}.f + done + fi + + sed -i \ + -e "s:CIFDIR='/usr/local/bin/':CIFDIR='/usr/share/${PN}/':g" \ + "${S}"/ciftab.f + + if use dosformat; then + sed -i \ + -e "s/KD=CHAR(32)/KD=CHAR(13)/g" \ + "${S}"/*f + fi + + cd "${S}" + eautoreconf +} + +src_compile() { + econf \ + FC="${FORTRANC}" \ + || die "configure failed" + emake || die "make failed" +} + +src_install() { + emake DESTDIR="${D}" install || die "install failed" +} + +pkg_info() { + use openmp && einfo "Set OMP_NUM_THREADS to the number of threads you want." +} + +pkg_postinst() { + pkg_info +} |