From 4f2d7949f03e1c198bc888f2d05f421d35c57e21 Mon Sep 17 00:00:00 2001 From: V3n3RiX Date: Mon, 9 Oct 2017 18:53:29 +0100 Subject: reinit the tree, so we can have metadata --- sci-chemistry/mopac7/Manifest | 9 ++++ sci-chemistry/mopac7/files/Makefile | 23 ++++++++++ sci-chemistry/mopac7/metadata.xml | 14 ++++++ sci-chemistry/mopac7/mopac7-1.15-r1.ebuild | 65 ++++++++++++++++++++++++++ sci-chemistry/mopac7/mopac7-1.15.ebuild | 74 ++++++++++++++++++++++++++++++ 5 files changed, 185 insertions(+) create mode 100644 sci-chemistry/mopac7/Manifest create mode 100644 sci-chemistry/mopac7/files/Makefile create mode 100644 sci-chemistry/mopac7/metadata.xml create mode 100644 sci-chemistry/mopac7/mopac7-1.15-r1.ebuild create mode 100644 sci-chemistry/mopac7/mopac7-1.15.ebuild (limited to 'sci-chemistry/mopac7') 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: $(objects) + ar rcv libgmxmopac7.a *.o + ranlib libgmxmopac7.a + diff --git a/sci-chemistry/mopac7/metadata.xml b/sci-chemistry/mopac7/metadata.xml new file mode 100644 index 000000000000..efd0c0d00e55 --- /dev/null +++ b/sci-chemistry/mopac7/metadata.xml @@ -0,0 +1,14 @@ + + + + + sci-chemistry@gentoo.org + Gentoo Chemistry Project + + + Add support library for gromacs + + + mopac7 + + diff --git a/sci-chemistry/mopac7/mopac7-1.15-r1.ebuild b/sci-chemistry/mopac7/mopac7-1.15-r1.ebuild new file mode 100644 index 000000000000..2a6b04bc3bba --- /dev/null +++ b/sci-chemistry/mopac7/mopac7-1.15-r1.ebuild @@ -0,0 +1,65 @@ +# Copyright 1999-2015 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 + +EAPI=5 + +inherit autotools fortran-2 flag-o-matic toolchain-funcs + +DESCRIPTION="Autotooled, updated version of a powerful, fast semi-empirical package" +HOMEPAGE="https://sourceforge.net/projects/mopac7/" +SRC_URI=" + http://www.bioinformatics.org/ghemical/download/current/${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 +} -- cgit v1.2.3