shelx: add openmp support.

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
+}