1 files changed, 66 insertions, 0 deletions
diff --git a/sci-chemistry/mopac7/mopac7-1.15-r1.ebuild b/sci-chemistry/mopac7/mopac7-1.15-r1.ebuild
new file mode 100644
index 000000000000..ce0c326678ec
--- /dev/null
+++ b/sci-chemistry/mopac7/mopac7-1.15-r1.ebuild
@@ -0,0 +1,66 @@
+# Copyright 1999-2015 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Id$
+
+EAPI=5
+
+inherit autotools fortran-2 flag-o-matic toolchain-funcs
+
+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/${P}.tar.gz
+	http://wwwuser.gwdg.de/~ggroenh/qmmm/mopac/dcart.f
+	http://wwwuser.gwdg.de/~ggroenh/qmmm/mopac/gmxmop.f"
+
+LICENSE="public-domain"
+SLOT="0"
+KEYWORDS="~amd64 ~ppc ~x86 ~amd64-linux"
+IUSE="gmxmopac7 static-libs"
+
+DEPEND="dev-libs/libf2c"
+RDEPEND="${DEPEND}"
+
+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
+	append-fflags -std=legacy -fno-automatic
+}
+
+src_compile() {
+	emake
+	if use gmxmopac7; then
+		einfo "Making mopac7 lib for gromacs"
+		mkdir "${S}"/fortran/libgmxmopac7 && cd "${S}"/fortran/libgmxmopac7
+		cp -f ../SIZES ../*.f "${FILESDIR}"/Makefile . || die
+		emake clean
+		cp -f "${DISTDIR}"/gmxmop.f "${DISTDIR}"/dcart.f . || die
+		sed "s:GENTOOVERSION:${PV}:g" -i Makefile
+		emake FC=$(tc-getFC)
+		use static-libs && emake static
+	fi
+}
+
+src_install() {
+	# A correct fix would have a run_mopac7.in with @bindir@ that gets
+	# replaced by configure, and run_mopac7 added to AC_OUTPUT in configure.ac
+	sed -i "s:./fortran/mopac7:mopac7:g" run_mopac7 || die
+
+	default
+
+	if use gmxmopac7; then
+		cd "${S}"/fortran/libgmxmopac7
+		dolib.so libgmxmopac7.so*
+		use static-libs && dolib.a libgmxmopac7.a
+	fi
+}