Version Bump, included optional build of libgmxmopac7

Package-Manager: portage-2.2_rc67/cvs/Linux x86_64

diff --git a/sci-chemistry/mopac7/ChangeLog b/sci-chemistry/mopac7/ChangeLog
index b26a7d7d101add9571b053e4689c99a72704290a..707bb5d4f0cca3c6aacf382350a5677e45fb901e 100644 (file)
--- 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/Manifest b/sci-chemistry/mopac7/Manifest
index 31057b7a3177ecd36603162ad3273b6422b16baa..226473dd56b492df4ba9ec90cf41e77179b4fb2e 100644 (file)
--- a/sci-chemistry/mopac7/Manifest
+++ b/sci-chemistry/mopac7/Manifest
@@ -1,19 +1,24 @@
 -----BEGIN PGP SIGNED MESSAGE-----
 Hash: SHA1
 
+AUX Makefile 458 RMD160 c8aff31dc93c6a54977113c122eb280ef8cb26bb SHA1 89c5aa8030d5bd341885f6a2b02ae21ced8e04bf SHA256 5c44af6922cc7cadd7dafc7f26ee9f62c6614ccba2fbdedab365126d2ad8d742
+DIST dcart.f 11044 RMD160 50027f09047cfeef206adeb7fda63791a930974e SHA1 cca3c8cecfa3de584f4dbf39728f29ae120f2e86 SHA256 cdc4082b6b3811eca25eaf674e9345fcd37f58dfbdca3c5d72e9c4e88c47dec9
+DIST gmxmop.f 38956 RMD160 c5fd552d4f50495f9eccdd334eeaedd0a54c5d6f SHA1 40adf9ed741eb7a254d9398e7d3a2f6c77b1f478 SHA256 918bfac91b1dab65f7a8f759c3fd49e40be19bbddb6869d95f8e345830b93b67
 DIST mopac7-1.10.tgz 1596446 RMD160 19c6c97c91d3762269e8add5b2c43c9473efcf90 SHA1 42889de7ac0385a65f87ca4e423a2d2858ce615a SHA256 993ace860c77345d1c8629f416bfc765610b9f264e9885b3777f44b745817ab5
 DIST mopac7-1.13.tar.gz 1178475 RMD160 a184566974acb315d84d85f9f28d23960053f4b1 SHA1 80d2db82172a816fd9984c45b356cd9dd9cad15f SHA256 74db30ae48e848ca9be145c24b2fa1f393e944b415e1eb3ad7c8e66199172ff8
 DIST mopac7-1.14.tar.gz 757406 RMD160 b65a1c58bfa7739e11ea21f5593cbc3b0ffff2f2 SHA1 b4b407e13c6b10a2cbd1063f5f8470469d44e464 SHA256 833c5fb03f42d2de1ca5630a8c261717cc8ec2bae1f0287872ff8edf4c1f7ddf
+DIST mopac7-1.15.tar.gz 764547 RMD160 f8be5312ab81832512634676e6332f116382ba8d SHA1 d1c99f14a22cd103ea1fb46a5ebe927975dfa0c2 SHA256 6d7ac5d78522db70f7794fd816cea32829cfa9e93774202fe80ba5a54375fbaa
 EBUILD mopac7-1.10-r1.ebuild 1533 RMD160 d3cb7524f525c62b4a9e7419d26ce817c8ddbd77 SHA1 8e401702b62880ee087b0857bf90d2cf1e83b783 SHA256 276ddb012cf7a258fa71944fd67b3e4b0c8beb139067960d4df5ba5198e3e1fe
 EBUILD mopac7-1.13-r1.ebuild 1777 RMD160 1cae02448265017847b826398555fe63ca1b165d SHA1 e0b30d9e233b8ecc93d1dca61839933ca76589bb SHA256 d76cf4f0755f0464970ef8f5d6edd0ba19f1e3317f6c757a45b8c18dc20c65d0
 EBUILD mopac7-1.13.ebuild 1622 RMD160 9494621fc3fa7306334b3d09e02b1cf571b352ea SHA1 bc59704d27c1bc91216e1aa4aed6aead4d4e86f3 SHA256 4a5f8af27216072c398936c3a1110d1a97defc3df696b5570a933a137262a0b7
 EBUILD mopac7-1.14-r1.ebuild 1795 RMD160 7e93250d5a27dacba8551e636812edc161cf0406 SHA1 b705cf3bbb3ad94e0015ad166a4bfc2a3a2a65db SHA256 465d3c468d799a2722ae18513ea57c6e15a43d21a2d53aff5e74759bf9f52452
-MISC ChangeLog 3256 RMD160 07077e99575f7b52a98bbeefdb2386192bd0924e SHA1 88172e4da5fc9d336a97756a8195f8add8ab83b4 SHA256 22151f3b8cf5a4106422f046c065b230d8e00c74ff59d601226d9bd81685fa0f
-MISC metadata.xml 166 RMD160 4452298fd03e7c9395d1182bfe69d60a14144af6 SHA1 cb0b513473c0348f4f6f6cd9a132e4884155fddb SHA256 84c92b49702daf95eace8d2765215cbd8650da4ef776f9f700b5ce3785dec852
+EBUILD mopac7-1.15.ebuild 2189 RMD160 d0aacd193927be3a144faf5d57ea1723fe12d27c SHA1 c23ee0b9050db2458696cfde02252ce3867c6638 SHA256 c140aefe27b67e09d7978d1f0b858c850aab73451be59383625ab0103f1f4b7a
+MISC ChangeLog 3618 RMD160 0fec416269e10a508c641b358b134e37cf269c5a SHA1 c361165329044cb0b941764bb5b73a0a9addfc16 SHA256 b1b2f8feccd08d01fd7a5c56a3c0fdc10adef65f7fad5f2f2332a6a46511b990
+MISC metadata.xml 242 RMD160 b83241de8abc708e091922c42bd51e7117360210 SHA1 4879d2436be7fba10d077d89195924dc21cefcae SHA256 4a599a4804bdc7b6513b831308e50aac7184e674be503dd31dd79ad7d76da53e
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diff --git a/sci-chemistry/mopac7/files/Makefile b/sci-chemistry/mopac7/files/Makefile
new file mode 100644 (file)
index 0000000..50370b3
--- /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 9ac9ffdb3a41210a2c529786d05b012774094f2e..e83e17cd8807fb2dab0c41964e0109c085eafa32 100644 (file)
--- 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 (file)
index 0000000..a7d1efc
--- /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
+}