From def417e869d379afebed7269fd1ea6d4c76e4298 Mon Sep 17 00:00:00 2001 From: Justin Lecher Date: Thu, 17 Jun 2010 12:29:41 +0000 Subject: Version Bump, included optional build of libgmxmopac7 (Portage version: 2.2_rc67/cvs/Linux x86_64) --- sci-chemistry/mopac7/ChangeLog | 14 +++++- sci-chemistry/mopac7/files/Makefile | 23 ++++++++++ sci-chemistry/mopac7/metadata.xml | 3 ++ sci-chemistry/mopac7/mopac7-1.15.ebuild | 78 +++++++++++++++++++++++++++++++++ 4 files changed, 117 insertions(+), 1 deletion(-) create mode 100644 sci-chemistry/mopac7/files/Makefile create mode 100644 sci-chemistry/mopac7/mopac7-1.15.ebuild (limited to 'sci-chemistry/mopac7') 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 +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 mopac7-1.14-r1.ebuild, + +mopac7-1.14-r2.ebuild: + gmxmopac7 support, Importing from sci overlay 15 Jun 2010; Justin Lecher 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 @@ sci-chemistry + + Add support library for gromacs + 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 +} -- cgit v1.2.3-65-gdbad