reinit the tree, so we can have metadata

5 files changed, 185 insertions, 0 deletions

diff --git a/sci-chemistry/mopac7/Manifest b/sci-chemistry/mopac7/Manifest
new file mode 100644
index 000000000000..2f2554bd451d
--- /dev/null
+++ b/sci-chemistry/mopac7/Manifest
@@ -0,0 +1,9 @@
+AUX Makefile 458 SHA256 5c44af6922cc7cadd7dafc7f26ee9f62c6614ccba2fbdedab365126d2ad8d742 SHA512 e127a839ea7363e0ad68e522311e953900d262c6712bd7fcb58d971ff0a80d0d587c8f9d43f698f2295b2ec218a31aad47259c4a42925064110b4ff46a6d62b5 WHIRLPOOL 8bf67d88814908c55bffc152c6a0d2cda3b6f59fc4318811e49857110174b1d4b354828cb30898d3513eb72a652233ad1e6b7c0c352b15385f8b7b30c52c6775
+DIST dcart.f 11044 SHA256 cdc4082b6b3811eca25eaf674e9345fcd37f58dfbdca3c5d72e9c4e88c47dec9 SHA512 788a184fd8419ff742e49c1a652d5ea093f9114dbe4f272665b8fb9eeac2afb7f7042628c288f2b81d0f54d8a7ef2f400490cd3aff39dda59a6d70a0deab5b80 WHIRLPOOL 399d7cf92d6fd27bb785c3f81eb24ec9615144b3e8605779d1f1f645ea16644a858428d8dfce44c102a495f984e1ae158fe7743ad0bef2b957ea10adc94ccb73
+DIST gmxmop.f 38956 SHA256 918bfac91b1dab65f7a8f759c3fd49e40be19bbddb6869d95f8e345830b93b67 SHA512 38bb2e5749c4d3c8c24f15682f72e40cb4edb6517c7916cecee1d21675b1870c0fe331ba2ec40312408dec473141e7742d1e155d4b64f1c2a25bfa4e11885194 WHIRLPOOL a0adaf3df1167d9675197f71ae2cd5a9a583eef4523b9a074d39291032dbfe0428349ebf78fabd88ed7e1deb5af093be319c9f19cab019deb52f0fb6e3924998
+DIST mopac7-1.15.tar.gz 764547 SHA256 6d7ac5d78522db70f7794fd816cea32829cfa9e93774202fe80ba5a54375fbaa SHA512 e0ccd643caa6dbd7e156867530d79e50e10243f5e3b5f8bc57781e68e1daf26f2a0e6987fff00afe07eb0fcb98cbd9f01e4cfa5d20acc0d8ab3cca632968636e WHIRLPOOL fe4d71e3900b8fe09697275c25bc239e8f94e97d2a570bf6df03c5bd59a3b2ab80bc7f255f739f09c0fc54037e9739b38cec205590ad3cb31ad58fe2067562d2
+EBUILD mopac7-1.15-r1.ebuild 1822 SHA256 9e8511e731fa73f3866c16a16e8c01e03c466a15c16bce431a567245fc9ccfb4 SHA512 123957aaa90f52b0007224fb8a11c8e195da2e0e2f26cc0e7f54b92fa5dead330688e01057c3523efadff3f1f12b0c2ae83ed5945046602c8d7c6c2cf6eb2e39 WHIRLPOOL 79554eaedf27e274881d6c39197ddf629015d24e4aeb06a004a2d250fff76cfba781e9b6e0c97f68d605c0d8c3ca5947a984576176b4549da060c64428c770ad
+EBUILD mopac7-1.15.ebuild 2044 SHA256 94b481435365175f46b2321ffa805cd85185f043f4cdd5b727493d628368aa3f SHA512 55135a37436fc479539a769b8d0dd7a604cf9fe522243fe5105b4eed6862efaa9c333ede5cdf87b58e49110d41e4d445e80de2c991d38b28529bb610666cc8c7 WHIRLPOOL 488a2a36f0a7c8f565c25bff0699425c7eda91ca85ce80ee0b73281ab891caafa72a45e4d4d614ab84823e73df8e5ac87b2aa7da45a1c5e0c568f711f69f6f0d
+MISC ChangeLog 3179 SHA256 2f154b386670c482379e459a9f6b26ff80f47cd8a5b90ef72b11e81e5886ed3e SHA512 f8d09c097c474617888d5599bbf4f616f490b51fbb1a93887755085e94735071d8eab5977dd156ce018c722139b598d72adde08d3b4367f411d0f28535610078 WHIRLPOOL 6e39ed837c5a62007d4a84a3b4a376132fd85e272c6aa72e09bc370753ba3b4018c57903677c6c202cd409297a45a31344bc4f633b9d2e1056e19137cacb3fc0
+MISC ChangeLog-2015 5059 SHA256 dfa188434b91d3d7918fca2b5dc2739f5bcf94f356c5042ceb826f595979244b SHA512 38e3a72438d7f7d29423b01c5f7df1e064f98ac14d42d497926b8e0b7abf595847f056b67ca42224fde259ba22469996a60b239af4bf19bf067d36e66b947c18 WHIRLPOOL fbbbeaf4ac7c47a454f5e71ede83fc7006ec912dbbbe5958286bfde3c12f62eb1acfcf967e2b3a38f58c5888143b7050a861734ef659044d491802db844cc24d
+MISC metadata.xml 434 SHA256 356ea5a193e5a9c8a128c376f6154b251d2ece7c3a65f7c5f74872704e76b7e4 SHA512 77b3e0b69436a4f199c5ae3d9382c9b6cf2049ffd98144a2dc291495de9e8daa9deb6141d77b917f6e29902ad862c9044e7661ca7f0ae5e4fc68983857b3f6f2 WHIRLPOOL c80ed815123b6206214892b7745546219c1e8439963e225aa66716a481224f6832e39c47e3232ffc9e86caa329408a8f84809e6acdd7626d43e32d4285b8e5b8
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: $(objects)
+	ar rcv libgmxmopac7.a *.o
+	ranlib libgmxmopac7.a
+
diff --git a/sci-chemistry/mopac7/metadata.xml b/sci-chemistry/mopac7/metadata.xml
new file mode 100644
index 000000000000..efd0c0d00e55
--- /dev/null
+++ b/sci-chemistry/mopac7/metadata.xml
@@ -0,0 +1,14 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+  <maintainer type="project">
+    <email>sci-chemistry@gentoo.org</email>
+    <name>Gentoo Chemistry Project</name>
+  </maintainer>
+  <use>
+    <flag name="gmxmopac7">Add support library for gromacs</flag>
+  </use>
+  <upstream>
+    <remote-id type="sourceforge">mopac7</remote-id>
+  </upstream>
+</pkgmetadata>
diff --git a/sci-chemistry/mopac7/mopac7-1.15-r1.ebuild b/sci-chemistry/mopac7/mopac7-1.15-r1.ebuild
new file mode 100644
index 000000000000..2a6b04bc3bba
--- /dev/null
+++ b/sci-chemistry/mopac7/mopac7-1.15-r1.ebuild
@@ -0,0 +1,65 @@
+# Copyright 1999-2015 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=5
+
+inherit autotools fortran-2 flag-o-matic toolchain-funcs
+
+DESCRIPTION="Autotooled, updated version of a powerful, fast semi-empirical package"
+HOMEPAGE="https://sourceforge.net/projects/mopac7/"
+SRC_URI="
+	http://www.bioinformatics.org/ghemical/download/current/${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 "${S}"/fortran/libgmxmopac7
+		dolib.so libgmxmopac7.so*
+		use static-libs && dolib.a libgmxmopac7.a
+	fi
+}
diff --git a/sci-chemistry/mopac7/mopac7-1.15.ebuild b/sci-chemistry/mopac7/mopac7-1.15.ebuild
new file mode 100644
index 000000000000..9ee026f0d21b
--- /dev/null
+++ b/sci-chemistry/mopac7/mopac7-1.15.ebuild
@@ -0,0 +1,74 @@
+# Copyright 1999-2014 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=4
+
+inherit autotools fortran-2 toolchain-funcs
+
+DESCRIPTION="Autotooled, updated version of a powerful, fast semi-empirical package"
+HOMEPAGE="https://sourceforge.net/projects/mopac7/"
+SRC_URI="
+	http://www.bioinformatics.org/ghemical/download/current/${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="${DEPEND}"
+
+src_prepare() {
+	# Install the executable
+	sed -i \
+		-e "s:noinst_PROGRAMS = mopac7:bin_PROGRAMS = mopac7:g" \
+		fortran/Makefile.am \
+		|| die "sed failed: install mopac7"
+	# Install the script to run the executable
+	sed -i \
+		-e "s:EXTRA_DIST = autogen.sh run_mopac7:bin_SCRIPTS = run_mopac7:g" \
+		Makefile.am \
+		|| die "sed failed: install run_mopac7"
+
+	eautoreconf
+}
+
+src_configure() {
+	#set -std=legacy -fno-automatic according to
+	#http://www.bioinformatics.org/pipermail/ghemical-devel/2008-August/000763.html
+	FFLAGS="${FFLAGS} -std=legacy -fno-automatic" econf
+}
+
+src_compile() {
+	emake
+	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=$(tc-getFC)
+		if use static-libs; then
+			emake static
+		fi
+	fi
+}
+
+src_install() {
+	# A correct fix would have a run_mopac7.in with @bindir@ that gets
+	# replaced by configure, and run_mopac7 added to AC_OUTPUT in configure.ac
+	sed -i "s:./fortran/mopac7:mopac7:g" run_mopac7
+
+	make DESTDIR="${D}" install || die
+	dodoc AUTHORS README ChangeLog
+	if use gmxmopac7; then
+		cd "${S}"/fortran/libgmxmopac7
+		dolib.so libgmxmopac7.so*
+		if use static-libs; then
+			dolib.a libgmxmopac7.a
+		fi
+	fi
+}