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authorJustin Lecher <jlec@gentoo.org>2011-04-05 08:24:40 +0000
committerJustin Lecher <jlec@gentoo.org>2011-04-05 08:24:40 +0000
commite8935a1c5dece20f93b718249d8633b08609c112 (patch)
treeb2130636ed345589c6c91b6765ef8ae71bf46b10 /sci-chemistry/cns
parentDropped old, due to unsatisfied deps (diff)
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Vaxlib is deprecated
Package-Manager: portage-2.2.0_alpha29/cvs/Linux x86_64
Diffstat (limited to 'sci-chemistry/cns')
-rw-r--r--sci-chemistry/cns/ChangeLog7
-rw-r--r--sci-chemistry/cns/Manifest11
-rw-r--r--sci-chemistry/cns/cns-1.2.1-r6.ebuild223
3 files changed, 235 insertions, 6 deletions
diff --git a/sci-chemistry/cns/ChangeLog b/sci-chemistry/cns/ChangeLog
index cb5606f769ec..500f9719f879 100644
--- a/sci-chemistry/cns/ChangeLog
+++ b/sci-chemistry/cns/ChangeLog
@@ -1,6 +1,11 @@
# ChangeLog for sci-chemistry/cns
# Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/cns/ChangeLog,v 1.34 2011/02/13 12:09:12 jlec Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/cns/ChangeLog,v 1.35 2011/04/05 08:24:40 jlec Exp $
+
+*cns-1.2.1-r6 (05 Apr 2011)
+
+ 05 Apr 2011; Justin Lecher <jlec@gentoo.org> +cns-1.2.1-r6.ebuild:
+ Vaxlib is deprecated
*cns-1.3_p5 (13 Feb 2011)
diff --git a/sci-chemistry/cns/Manifest b/sci-chemistry/cns/Manifest
index b3f613dde106..3975b1d0b767 100644
--- a/sci-chemistry/cns/Manifest
+++ b/sci-chemistry/cns/Manifest
@@ -22,14 +22,15 @@ DIST cns_solve_1.21_all.tar.gz 32739912 RMD160 ab763373923264497d1ccb507cab23b2e
DIST cns_solve_1.3_all.tar.gz 61221912 RMD160 6bce0ddeb04651223be46c0d94504d57da2b3e60 SHA1 51d069b8799d574b2d6124474ba8bcd1655f237e SHA256 9f7e38575d101870cf87a23a1bbaac378ed2cf60a9fada71868a10e4cbf6e1e2
EBUILD cns-1.1.ebuild 3717 RMD160 ae93fd6f7d98f712bfe9a33575d4b9e2ba968474 SHA1 4207e83d89243dfe4ad7de9fbf041580c3280376 SHA256 1ddaf3295413b4b283c8ca5f46a99db13c1cefa465f3fab3440681aa8471e001
EBUILD cns-1.2.1-r5.ebuild 6493 RMD160 01f0a61909f7b1c3967f199712b274cee74ea8c2 SHA1 5f5d1d872f67e89475a3d9e3d6169178e04403c8 SHA256 6d4d6e56e413d140faf28f4643c92c7f20f9ad98e6b1530b518845843d29b190
+EBUILD cns-1.2.1-r6.ebuild 6444 RMD160 1b6878660b3e24d8ad943b52a3b1134f4efdd6ca SHA1 54b37d3c003bb4d378830f12ac98534b797f278a SHA256 60116628cfae0de5ab83dc1f4e761865b1486c2544f83fc1c44bfe371a494f93
EBUILD cns-1.2.1.ebuild 5590 RMD160 10fbaaed0fbb8f55f7cb3583317c497d159ecd47 SHA1 bba91ab33b4247e7c21093bb69db9bc091182566 SHA256 6d83ff92189aaf220758bea97402979b3d10bc45895a26643da4b931ec641e6a
EBUILD cns-1.3_p5.ebuild 5787 RMD160 147b61b60712970aee73f64bfcf3361576eb3255 SHA1 859694f279be95201e96af7d2596665cdfc533b5 SHA256 e882076639e54e880688370034231df363c7a0ddd7981b5caf588c041dbb4cce
-MISC ChangeLog 6436 RMD160 c7ada96f32521537369e05a696241bf972dc8183 SHA1 75ea1b78d691506c24c81e75755e05ce93759034 SHA256 b3b3c0aad35025234d38efc2ca1cbea56b2242954930415664fe000cbc7bb2de
+MISC ChangeLog 6558 RMD160 76fcaf863dc6636fbe3898761b4d436f701a9ec9 SHA1 1ec161064329807a0b2e1615571a1fbe2a05c536 SHA256 a204c4e03cc1a26224c2d1176757816b21bd7f22b602db1ccaad0953b6888694
MISC metadata.xml 302 RMD160 d60d9cd875115eaba68ad4b504bff76b39a136b0 SHA1 ecdd8feeea2de489927403f1941acfc582c17222 SHA256 a374144760a8ac1f72b1c625c41f98cee3f74511c964133bda119da580664c50
-----BEGIN PGP SIGNATURE-----
-Version: GnuPG v2.0.16 (GNU/Linux)
+Version: GnuPG v2.0.17 (GNU/Linux)
-iEYEARECAAYFAk1Xye4ACgkQgAnW8HDreRa2OwCgq/Hd+JAeHe0UqeGhLChG369p
-vigAn3KP89mWpoM4x6L2IkaTjnkQyMGS
-=Oky3
+iEYEARECAAYFAk2a0c4ACgkQgAnW8HDreRbyGQCghsig0ZktCNWO/hAvlqTCMMF2
+0PoAn0ouvqTyQiLNjM4HNGfrK0RMxYcU
+=aK/9
-----END PGP SIGNATURE-----
diff --git a/sci-chemistry/cns/cns-1.2.1-r6.ebuild b/sci-chemistry/cns/cns-1.2.1-r6.ebuild
new file mode 100644
index 000000000000..9c458469f24a
--- /dev/null
+++ b/sci-chemistry/cns/cns-1.2.1-r6.ebuild
@@ -0,0 +1,223 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/cns/cns-1.2.1-r6.ebuild,v 1.1 2011/04/05 08:24:40 jlec Exp $
+
+EAPI="3"
+
+inherit eutils toolchain-funcs versionator flag-o-matic
+
+MY_PN="${PN}_solve"
+MY_PV="$(delete_version_separator 2)"
+MY_P="${MY_PN}_${MY_PV}"
+
+DESCRIPTION="Crystallography and NMR System"
+HOMEPAGE="http://cns.csb.yale.edu/"
+SRC_URI="${MY_P}_all-mp.tar.gz
+ aria? ( aria2.3.1.tar.gz )"
+
+SLOT="0"
+LICENSE="cns"
+KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
+IUSE="aria openmp"
+
+RDEPEND="app-shells/tcsh"
+DEPEND="${RDEPEND}"
+
+RESTRICT="fetch"
+S="${WORKDIR}/${MY_P}"
+
+pkg_nofetch() {
+ elog "Fill out the form at http://cns.csb.yale.edu/cns_request/"
+ use aria && elog "and http://aria.pasteur.fr/"
+ elog "and place these files:"
+ elog ${A}
+ elog "in ${DISTDIR}."
+}
+
+get_fcomp() {
+ case $(tc-getFC) in
+ *gfortran* )
+ FCOMP="gfortran" ;;
+ ifort )
+ FCOMP="ifc" ;;
+ * )
+ FCOMP=$(tc-getFC) ;;
+ esac
+}
+
+pkg_setup() {
+ if [[ $(tc-getFC) =~ gfortran ]]; then
+ tc-has-openmp || die "Please ensure your compiler has openmp support"
+ fi
+ get_fcomp
+}
+
+src_prepare() {
+ epatch "${FILESDIR}"/${PV}-gentoo.patch
+ epatch "${FILESDIR}"/${PV}-parallel.patch
+
+ if use aria; then
+ pushd "${WORKDIR}"/aria* >& /dev/null
+ # Update the cns sources in aria for version 1.2.1
+ epatch "${FILESDIR}"/1.2.1-aria2.3.patch
+
+ # Update the code with aria specific things
+ cp -rf cns/src/* "${S}"/source/
+ popd >& /dev/null
+ fi
+
+ # the code uses Intel-compiler-specific directives
+ if [[ $(tc-getFC) =~ gfortran ]]; then
+ epatch "${FILESDIR}"/${PV}-allow-gcc-openmp.patch
+ use openmp && \
+ append-flags -fopenmp && append-ldflags -fopenmp
+ COMP="gfortran"
+ use amd64 && \
+ append-fflags -fdefault-integer-8
+ elif [[ $(tc-getFC) == if* ]]; then
+ epatch "${FILESDIR}"/${PV}-ifort.patch
+ use openmp && \
+ append-flags -openmp && append-ldflags -openmp
+ COMP="ifort"
+ use amd64 && append-fflags -i8
+ fi
+
+ use amd64 && \
+ append-cflags "-DINTEGER='long long int'"
+
+ # Set up location for the build directory
+ # Uses obsolete `sort` syntax, so we set _POSIX2_VERSION
+ cp "${FILESDIR}"/cns_solve_env_sh "${T}"/
+ sed -i \
+ -e "s:_CNSsolve_location_:${S}:g" \
+ -e "17 s:\(.*\):\1\nsetenv _POSIX2_VERSION 199209:g" \
+ "${S}"/cns_solve_env
+ sed -i \
+ -e "s:_CNSsolve_location_:${S}:g" \
+ -e "17 s:\(.*\):\1\nexport _POSIX2_VERSION; _POSIX2_VERSION=199209:g" \
+ "${T}"/cns_solve_env_sh
+
+ einfo "Fixing shebangs..."
+ find "${S}" -type f \
+ -exec sed "s:/bin/csh:${EPREFIX}/bin/csh:g" -i '{}' \; || die
+}
+
+src_compile() {
+ local GLOBALS
+ local MALIGN
+ if [[ $(tc-getFC) =~ g77 ]]; then
+ GLOBALS="-fno-globals"
+ MALIGN='\$(CNS_MALIGN_I86)'
+ fi
+
+ # Set up the compiler to use
+ pushd instlib/machine/unsupported/g77-unix 2>/dev/null
+ ln -s Makefile.header Makefile.header.${FCOMP} || die
+ popd 2>/dev/null
+
+ # make install really means build, since it's expected to be used in-place
+ # -j1 doesn't mean we do no respect MAKEOPTS!
+ emake -j1 \
+ CC="$(tc-getCC)" \
+ F77=$(tc-getFC) \
+ LD=$(tc-getFC) \
+ CCFLAGS="${CFLAGS} -DCNS_ARCH_TYPE_\$(CNS_ARCH_TYPE) \$(EXT_CCFLAGS)" \
+ LDFLAGS="${LDFLAGS}" \
+ F77OPT="${FFLAGS:- -O2} ${MALIGN}" \
+ F77STD="${GLOBALS}" \
+ OMPLIB="${OMPLIB}" \
+ compiler="${COMP}" \
+ install \
+ || die "emake failed"
+}
+
+src_test() {
+ # We need to force on g77 manually, because we can't get aliases working
+ # when we source in a -c
+ einfo "Running tests ..."
+ sh -c \
+ "export CNS_G77=ON; source ${T}/cns_solve_env_sh; make run_tests" \
+ || die "tests failed"
+ einfo "Displaying test results ..."
+ cat "${S}"/*_g77/test/*.diff-test
+}
+
+src_install() {
+ # Install to locations resembling FHS
+ sed -i \
+ -e "s:${S}:usr:g" \
+ -e "s:^\(setenv CNS_SOLVE.*\):\1\nsetenv CNS_ROOT ${EPREFIX}/usr:g" \
+ -e "s:^\(setenv CNS_SOLVE.*\):\1\nsetenv CNS_DATA \$CNS_ROOT/share/cns:g" \
+ -e "s:^\(setenv CNS_SOLVE.*\):\1\nsetenv CNS_DOC \$CNS_ROOT/share/doc/${PF}:g" \
+ -e "s:CNS_LIB \$CNS_SOLVE/libraries:CNS_LIB \$CNS_DATA/libraries:g" \
+ -e "s:CNS_MODULE \$CNS_SOLVE/modules:CNS_MODULE \$CNS_DATA/modules:g" \
+ -e "s:CNS_HELPLIB \$CNS_SOLVE/helplib:CNS_HELPLIB \$CNS_DATA/helplib:g" \
+ -e "s:\$CNS_SOLVE/bin/cns_info:\$CNS_DATA/cns_info:g" \
+ "${S}"/cns_solve_env
+ # I don't entirely understand why the sh version requires a leading /
+ # for CNS_SOLVE and CNS_ROOT, but it does
+ sed -i \
+ -e "s:${S}:/usr:g" \
+ -e "s:^\(^[[:space:]]*CNS_SOLVE=.*\):\1\nexport CNS_ROOT=${EPREFIX}/usr:g" \
+ -e "s:^\(^[[:space:]]*CNS_SOLVE=.*\):\1\nexport CNS_DATA=\$CNS_ROOT/share/cns:g" \
+ -e "s:^\(^[[:space:]]*CNS_SOLVE=.*\):\1\nexport CNS_DOC=\$CNS_ROOT/share/doc/${PF}:g" \
+ -e "s:CNS_LIB=\$CNS_SOLVE/libraries:CNS_LIB=\$CNS_DATA/libraries:g" \
+ -e "s:CNS_MODULE=\$CNS_SOLVE/modules:CNS_MODULE=\$CNS_DATA/modules:g" \
+ -e "s:CNS_HELPLIB=\$CNS_SOLVE/helplib:CNS_HELPLIB=\$CNS_DATA/helplib:g" \
+ -e "s:\$CNS_SOLVE/bin/cns_info:\$CNS_DATA/cns_info:g" \
+ "${T}"/cns_solve_env_sh
+
+ # Get rid of setup stuff we don't need in the installed script
+ sed -i \
+ -e "83,$ d" \
+ -e "37,46 d" \
+ "${S}"/cns_solve_env
+ sed -i \
+ -e "84,$ d" \
+ -e "39,50 d" \
+ "${T}"/cns_solve_env_sh
+
+ newbin "${S}"/*linux*/bin/cns_solve* cns_solve \
+ || die "install cns_solve failed"
+
+ # Can be run by either cns_solve or cns
+ dosym cns_solve /usr/bin/cns
+
+ # Don't want to install this
+ rm -f "${S}"/*linux*/utils/Makefile
+
+ dobin "${S}"/*linux*/utils/* || die "install utils failed"
+
+ sed -i \
+ -e "s:\$CNS_SOLVE/doc/:\$CNS_SOLVE/share/doc/${PF}/:g" \
+ "${S}"/bin/cns_web || die
+
+ dobin "${S}"/bin/cns_{edit,header,transfer,web} || die "install bin failed"
+
+ insinto /usr/share/cns
+ doins -r "${S}"/libraries "${S}"/modules "${S}"/helplib || die
+ doins "${S}"/bin/cns_info || die
+
+ insinto /etc/profile.d
+ newins "${S}"/cns_solve_env cns_solve_env.csh || die
+ newins "${T}"/cns_solve_env_sh cns_solve_env.sh || die
+
+ dohtml \
+ -A iq,cgi,csh,cv,def,fm,gif,hkl,inp,jpeg,lib,link,list,mask,mtf,param,pdb,pdf,pl,ps,sc,sca,sdb,seq,tbl,top \
+ -f all_cns_info_template,omac,def \
+ -r doc/html/* || die
+ # Conflits with app-text/dos2unix
+ rm -f "${D}"/usr/bin/dos2unix
+}
+
+pkg_info() {
+ if use openmp; then
+ elog "Set OMP_NUM_THREADS to the number of threads you want."
+ elog "If you get segfaults on large structures, set the GOMP_STACKSIZE"
+ elog "variable if using gcc (16384 should be good)."
+ fi
+}
+
+pkg_postinst() {
+ pkg_info
+}