diff options
-rw-r--r-- | sci-chemistry/nwchem/ChangeLog | 12 | ||||
-rw-r--r-- | sci-chemistry/nwchem/Manifest | 1 | ||||
-rw-r--r-- | sci-chemistry/nwchem/files/nwchem-6.1.1-adjust-dir-length.patch | 22 | ||||
-rw-r--r-- | sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch | 14 | ||||
-rw-r--r-- | sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch | 13 | ||||
-rw-r--r-- | sci-chemistry/nwchem/files/nwchem-6.1.1-python_makefile.patch | 12 | ||||
-rw-r--r-- | sci-chemistry/nwchem/metadata.xml | 12 | ||||
-rw-r--r-- | sci-chemistry/nwchem/nwchem-6.1.1.ebuild | 137 |
8 files changed, 223 insertions, 0 deletions
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog new file mode 100644 index 000000000..89671d8c2 --- /dev/null +++ b/sci-chemistry/nwchem/ChangeLog @@ -0,0 +1,12 @@ +# ChangeLog for sci-chemistry/nwchem +# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2 +# $Header: $ + +*nwchem-6.1.1 (02 Dec 2012) + + 02 Dec 2012; Alexey Shvetsov <alexxy@gentoo.org> + +files/nwchem-6.1.1-adjust-dir-length.patch, + +files/nwchem-6.1.1-makefile.patch, +files/nwchem-6.1.1-nwchemrc.patch, + +files/nwchem-6.1.1-python_makefile.patch, +metadata.xml, + +nwchem-6.1.1.ebuild: + [sci-chemistry/nwchem] Initial import from bug #393139. Mpi still doesnt work diff --git a/sci-chemistry/nwchem/Manifest b/sci-chemistry/nwchem/Manifest new file mode 100644 index 000000000..c26a0a29d --- /dev/null +++ b/sci-chemistry/nwchem/Manifest @@ -0,0 +1 @@ +DIST Nwchem-6.1.1-src.2012-06-27.tar.gz 77838112 SHA256 153a975e18fa88afbacfa2c7d4384e31bc25c43bd5c99c2f4074006a8e035dab SHA512 b2cc796f6fd0e37385a9b8c0a5dbc3c219849938b52809a616cb5c3fa5a3a54a7c61be215cf8975d1287d09ecfae1bedd41e69e445e61adb5a7aac505802170d WHIRLPOOL d6107522fadca8597d0fdff758169a2c25adb8da0ccfbad9a9f408708d0060922fef443f9c92ccd97b3772c70ba9fe90a1ec7c059de536e6a294719080c9bfaf diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-adjust-dir-length.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-adjust-dir-length.patch new file mode 100644 index 000000000..859c76469 --- /dev/null +++ b/sci-chemistry/nwchem/files/nwchem-6.1.1-adjust-dir-length.patch @@ -0,0 +1,22 @@ +--- src/nwpw/libraryps/GNUmakefile 2012-01-26 08:24:05.189490945 +0100 ++++ src/nwpw/libraryps/GNUmakefile 2012-01-26 08:24:16.499490923 +0100 +@@ -10,7 +10,7 @@ + + USES_BLAS = + +- LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 64 ]; then echo "Y"; fi ) ++ LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 80 ]; then echo "Y"; fi ) + ifeq ($(LONGNWTOP),Y) + errorlongpwd: + @echo " " +--- src/basis/GNUmakefile 2012-01-26 08:25:03.999490829 +0100 ++++ src/basis/GNUmakefile 2012-01-26 08:25:15.549490805 +0100 +@@ -34,7 +34,7 @@ + ######################################################## + + LIB_TARGETS = testbasis testbasis.o libcheck +- LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 64 ]; then echo "Y"; fi ) ++ LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 80 ]; then echo "Y"; fi ) + ifeq ($(LONGNWTOP),Y) + errorlongpwd: + @echo " " diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch new file mode 100644 index 000000000..a74d887af --- /dev/null +++ b/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch @@ -0,0 +1,14 @@ +--- src/tools/global/GNUmakefile 2011-12-03 14:34:01.000000000 +0100 ++++ src/tools/global/GNUmakefile 2011-12-03 14:37:40.000000000 +0100 +@@ -68,7 +68,10 @@ + $(LIBRARY): + (echo TARGET is $(TARGET); cd ./src; $(MAKE) || exit 1;) + +-$(TESTS) %.x: $(LIBRARY) ++%.x: $(LIBRARY) ++ (cd ./testing; $(MAKE) $@ || exit 1;) ++ ++$(TESTS): $(LIBRARY) + (cd ./testing; $(MAKE) $@ || exit 1;) + + all: $(TESTS) diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch new file mode 100644 index 000000000..4e1e0af1e --- /dev/null +++ b/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch @@ -0,0 +1,13 @@ +--- nwchemrc 2011-12-04 11:29:37.000000000 +0100 ++++ nwchemrc 2011-12-04 11:29:26.000000000 +0100 +@@ -0,0 +1,10 @@ ++nwchem_basis_library /usr/share/NWChem/basis/libraries/ ++nwchem_nwpw_library /usr/share/NWChem/nwpw/libraryps/ ++ffield amber ++amber_1 /usr/share/NWChem/data/amber_s/ ++amber_2 /usr/share/NWChem/data/amber_q/ ++amber_3 /usr/share/NWChem/data/amber_x/ ++amber_4 /usr/share/NWChem/data/amber_u/ ++spce /usr/share/NWChem/data/solvents/spce.rst ++charmm_s /usr/share/NWChem/data/charmm_s/ ++charmm_x /usr/share/NWChem/data/charmm_x/ diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-python_makefile.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-python_makefile.patch new file mode 100644 index 000000000..7753d8f6a --- /dev/null +++ b/sci-chemistry/nwchem/files/nwchem-6.1.1-python_makefile.patch @@ -0,0 +1,12 @@ +--- src/config/makefile.h 2011-12-04 12:00:52.000000000 +0100 ++++ src/config/makefile.h 2011-12-04 12:01:56.000000000 +0100 +@@ -2133,7 +2133,7 @@ + # + ifdef USE_PYTHON64 +- CORE_LIBS += $(PYTHONHOME)/lib64/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).a ++ CORE_LIBS += $(PYTHONHOME)/lib/libpython$(PYTHONVERSION).a + else +- CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).a ++ CORE_LIBS += $(PYTHONHOME)/lib/libpython$(PYTHONVERSION).a + endif + endif diff --git a/sci-chemistry/nwchem/metadata.xml b/sci-chemistry/nwchem/metadata.xml new file mode 100644 index 000000000..7d880f89c --- /dev/null +++ b/sci-chemistry/nwchem/metadata.xml @@ -0,0 +1,12 @@ +<?xml version="1.0" encoding="UTF-8"?> +<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> +<pkgmetadata> + <herd>sci-chemistry</herd> + <maintainer> + <email>alexxy@gentoo.org</email> + <name>Alexey Shvetsov</name> + </maintainer> + <use> + <flag name="nwchem-tests">Install qa tests data</flag> + </use> +</pkgmetadata> diff --git a/sci-chemistry/nwchem/nwchem-6.1.1.ebuild b/sci-chemistry/nwchem/nwchem-6.1.1.ebuild new file mode 100644 index 000000000..51a5c6232 --- /dev/null +++ b/sci-chemistry/nwchem/nwchem-6.1.1.ebuild @@ -0,0 +1,137 @@ +# Copyright 1999-2012 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI=5 + +inherit eutils fortran-2 multilib python toolchain-funcs + +DESCRIPTION="NWChem: Delivering High-Performance Computational Chemistry to Science" +HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page" +DATE="2012-06-27" +SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV}-src.${DATE}.tar.gz" +LICENSE="ECL-2.0" +SLOT="0" +KEYWORDS="~x86 ~amd64" +IUSE="mpi examples nwchem-tests python" + +RDEPEND=" + sys-fs/sysfsutils +" + +DEPEND="${RDEPEND} + virtual/fortran + mpi? ( virtual/mpi[fortran] ) +" + +S="${WORKDIR}/${P}-src" + +pkg_setup() { + fortran-2_pkg_setup + python_set_active_version 2 + python_pkg_setup +} + +src_prepare() { + epatch "${FILESDIR}"/nwchem-${PV}-makefile.patch + epatch "${FILESDIR}"/nwchem-${PV}-nwchemrc.patch + epatch "${FILESDIR}"/nwchem-${PV}-adjust-dir-length.patch + if use python ; then + epatch "${FILESDIR}"/nwchem-${PV}-python_makefile.patch + fi + sed -e "s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \ + -i src/basis/MakeFile \ + -i src/basis/GNUmakefile || die + sed -e "s:DNWPW_LIBRARY=\"'\$(SRCDIR)'\":DNWPW_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \ + -i src/nwpw/libraryps/GNUmakefile || die + sed -e "s:-DCOMPILATION_DIR=\"'\$(TOPDIR)'\":-DCOMPILATION_DIR=\"''\":g" \ + -i src/GNUmakefile \ + -i src/MakeFile + + if [[ $(tc-getFC) == *-*-*-*-gfortran ]]; then + sed -e "s:ifneq (\$(FC),gfortran):ifneq (\$(FC),$(tc-getFC)):g" \ + -e "s:ifeq (\$(FC),gfortran):ifeq (\$(FC),$(tc-getFC)):g" \ + -i src/config/makefile.h || die + fi +} + +src_compile() { + export USE_SUBGROUPS=yes + if use mpi ; then + export MSG_COMMS=MPI + export USE_MPI=yes + export MPI_LOC=/usr + export MPI_INCLUDE=$MPI_LOC/include + export MPI_LIB=$MPI_LOC/$(get_libdir) + export LIBMPI="-lfmpich -lmpich -lpthread" # fix mpi linking! + fi + if [ "$ARCH" = "amd64" ]; then + export NWCHEM_TARGET=LINUX64 + elif [ "$ARCH" = "ia64" ]; then + export NWCHEM_TARGET=LINUX64 + elif [ "$ARCH" = "x86" ]; then + export NWCHEM_TARGET=LINUX + elif [ "$ARCH" = "ppc" ]; then + export NWCHEM_TARGET=LINUX + else + die "Unknown architecture" + fi + if use python ; then + if [ "$ARCH" = "amd64" ] || [ "$ARCH" = "ia64" ]; then + export USE_PYTHON64=yes + fi + export PYTHONHOME=/usr + export PYTHONVERSION=$(eselect python show|awk -Fpython '{ print $2 }') + export PYTHONPATH="./:${S}/contrib/python/" + export NWCHEM_MODULES="all python" + else + export NWCHEM_MODULES="all" + fi + + cd src + emake \ + DIAG=PAR \ + FC=$(tc-getFC) \ + CC=$(tc-getCC) \ + CXX=$(tc-getCXX) \ + NWCHEM_TOP="${S}" \ + NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem" \ + || die "Compilation failed" +} + +src_install() { + dobin bin/${NWCHEM_TARGET}/nwchem || die "Failed to install binary" + + dodir /usr/share/NWChem/basis || die "Failed to create data directory" + insinto /usr/share/NWChem/basis/libraries + doins -r src/basis/libraries/* || die "Failed to install basis library" + dodir /usr/share/NWChem/data || die "Failed to create data directory" + insinto /usr/share/NWChem/data + doins -r src/data/* || die "Failed to install data" + dodir /usr/share/NWChem/nwpw || die "Failed to create data directory" + insinto /usr/share/NWChem/nwpw/libraryps + doins -r src/nwpw/libraryps/* || die "Failed to install data" + + insinto /etc + doins nwchemrc + + if use examples ; then + dodir /usr/share/NWChem/examples || die "Failed to create examples directory" + insinto /usr/share/NWChem/examples + doins -r examples/* || die "Failed to install examples" + fi + + if use nwchem-tests ; then + dodir /usr/share/NWChem/tests || die "Failed to create tests directory" + insinto /usr/share/NWChem/tests + doins -r QA/tests/* || "Failed to install tests" + fi +} + +pkg_postinst() { + elog + elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc" + elog "or copy it in order to tell NWChem the right position of the" + elog "basis library and other necessary data." + elog +} |