Version Bump, included optional build of libgmxmopac7

(Portage version: 2.2_rc67/cvs/Linux x86_64)

4 files changed, 117 insertions, 1 deletions

diff --git a/sci-chemistry/mopac7/ChangeLog b/sci-chemistry/mopac7/ChangeLog
index b26a7d7d101a..707bb5d4f0cc 100644
--- a/sci-chemistry/mopac7/ChangeLog
+++ b/sci-chemistry/mopac7/ChangeLog
@@ -1,6 +1,18 @@
 # ChangeLog for sci-chemistry/mopac7
 # Copyright 1999-2010 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mopac7/ChangeLog,v 1.20 2010/06/15 16:57:35 jlec Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mopac7/ChangeLog,v 1.21 2010/06/17 12:29:41 jlec Exp $
+
+*mopac7-1.15 (17 Jun 2010)
+
+  17 Jun 2010; Justin Lecher <jlec@gentoo.org> +mopac7-1.15.ebuild,
+  +files/Makefile, metadata.xml:
+  Version Bump, included optional build of libgmxmopac7
+
+*mopac7-1.14-r2 (16 Jun 2010)
+
+  16 Jun 2010; Justin Lecher <jlec@gentoo.org> mopac7-1.14-r1.ebuild,
+  +mopac7-1.14-r2.ebuild:
+  gmxmopac7 support, Importing from sci overlay
 
   15 Jun 2010; Justin Lecher <jlec@gentoo.org> mopac7-1.10-r1.ebuild,
   mopac7-1.13.ebuild, mopac7-1.13-r1.ebuild:
diff --git a/sci-chemistry/mopac7/files/Makefile b/sci-chemistry/mopac7/files/Makefile
new file mode 100644
index 000000000000..50370b3c2784
--- /dev/null
+++ b/sci-chemistry/mopac7/files/Makefile
@@ -0,0 +1,23 @@
+VERSION = GENTOOVERSION
+MAJOR = 1
+
+LIBS = -lgfortran -lf2c
+
+objects := $(patsubst %.f,%.o,$(wildcard *.f))
+
+all: libgmxmopac7
+
+clean:
+	 rm -f moldat.*f deriv.* mopac7*.* compfg.* dcart.*
+
+%.o: %.f
+	$(FC) $(FFLAGS) -fPIC -c $<
+
+libgmxmopac7: $(objects)
+	$(FC) -shared $(LDFLAGS) -Wl,-soname,libgmxmopac7.so.$(MAJOR) -o $@.so.$(VERSION) $^ $(LIBS)
+	ln -sf $@.so.$(VERSION) libgmxmopac7.so
+
+static: $(objects)
+	ar rcv libgmxmopac7.a *.o
+	ranlib libgmxmopac7.a
+
diff --git a/sci-chemistry/mopac7/metadata.xml b/sci-chemistry/mopac7/metadata.xml
index 9ac9ffdb3a41..e83e17cd8807 100644
--- a/sci-chemistry/mopac7/metadata.xml
+++ b/sci-chemistry/mopac7/metadata.xml
@@ -2,4 +2,7 @@
 <!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
 <pkgmetadata>
 <herd>sci-chemistry</herd>
+<use>
+	<flag name="gmxmopac7">Add support library for gromacs</flag>
+</use>
 </pkgmetadata>
diff --git a/sci-chemistry/mopac7/mopac7-1.15.ebuild b/sci-chemistry/mopac7/mopac7-1.15.ebuild
new file mode 100644
index 000000000000..a7d1efcce24e
--- /dev/null
+++ b/sci-chemistry/mopac7/mopac7-1.15.ebuild
@@ -0,0 +1,78 @@
+# Copyright 1999-2010 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mopac7/mopac7-1.15.ebuild,v 1.1 2010/06/17 12:29:41 jlec Exp $
+
+EAPI="3"
+
+inherit autotools fortran
+
+DESCRIPTION="Autotooled, updated version of a powerful, fast semi-empirical package"
+HOMEPAGE="http://sourceforge.net/projects/mopac7/"
+SRC_URI="
+	http://www.bioinformatics.org/ghemical/download/current/${P}.tar.gz
+	http://wwwuser.gwdg.de/~ggroenh/qmmm/mopac/dcart.f
+	http://wwwuser.gwdg.de/~ggroenh/qmmm/mopac/gmxmop.f"
+
+LICENSE="mopac7"
+SLOT="0"
+KEYWORDS="~amd64 ~ppc ~x86"
+IUSE="gmxmopac7 static-libs"
+
+DEPEND="dev-libs/libf2c"
+RDEPEND="${DEPEND}"
+
+FORTRAN="gfortran"
+
+src_prepare() {
+	# Install the executable
+	sed -i \
+		-e "s:noinst_PROGRAMS = mopac7:bin_PROGRAMS = mopac7:g" \
+		fortran/Makefile.am \
+		|| die "sed failed: install mopac7"
+	# Install the script to run the executable
+	sed -i \
+		-e "s:EXTRA_DIST = autogen.sh run_mopac7:bin_SCRIPTS = run_mopac7:g" \
+		Makefile.am \
+		|| die "sed failed: install run_mopac7"
+
+	eautoreconf
+}
+
+src_configure() {
+	#set -std=legacy -fno-automatic according to
+	#http://www.bioinformatics.org/pipermail/ghemical-devel/2008-August/000763.html
+	FFLAGS="${FFLAGS} -std=legacy -fno-automatic" econf
+}
+
+src_compile() {
+	emake || die
+	if use gmxmopac7; then
+		einfo "Making mopac7 lib for gromacs"
+		mkdir "${S}"/fortran/libgmxmopac7 && cd "${S}"/fortran/libgmxmopac7
+		cp -f ../SIZES ../*.f "${FILESDIR}"/Makefile . || die
+		emake clean || die
+		cp -f "${DISTDIR}"/gmxmop.f "${DISTDIR}"/dcart.f . || die
+		sed "s:GENTOOVERSION:${PV}:g" -i Makefile
+		emake \
+			FC=${FORTRANC} || die
+		if use static-libs; then
+			emake static || die
+		fi
+	fi
+}
+
+src_install() {
+	# A correct fix would have a run_mopac7.in with @bindir@ that gets
+	# replaced by configure, and run_mopac7 added to AC_OUTPUT in configure.ac
+	sed -i "s:./fortran/mopac7:mopac7:g" run_mopac7
+
+	make DESTDIR="${D}" install || die
+	dodoc AUTHORS README ChangeLog
+	if use gmxmopac7; then
+		cd "${S}"/fortran/libgmxmopac7
+		dolib.so libgmxmopac7.so* || die
+		if use static-libs; then
+			dolib.a libgmxmopac7.a || die
+		fi
+	fi
+}