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authorHonza Macháček <Hloupy.Honza@centrum.cz>2013-05-30 15:21:59 +0200
committerHonza Macháček <Hloupy.Honza@centrum.cz>2013-05-30 15:21:59 +0200
commitbaefa0bf89ac382b08e24e32646c176a475b4add (patch)
tree107fc41fa5489651259655138afca2c01d5d25cb /sci-chemistry
parentMoved to tree (diff)
downloadsci-baefa0bf89ac382b08e24e32646c176a475b4add.tar.gz
sci-baefa0bf89ac382b08e24e32646c176a475b4add.tar.bz2
sci-baefa0bf89ac382b08e24e32646c176a475b4add.zip
sci-chemistry/freeon improved, the ebuild of the latest snapshot added. sci-chemistry/nwchem bumped to 6.3, building docs allowed.
Diffstat (limited to 'sci-chemistry')
-rw-r--r--sci-chemistry/freeon/ChangeLog8
-rw-r--r--sci-chemistry/freeon/Manifest1
-rw-r--r--sci-chemistry/freeon/files/freeon-2012.05.03-no_internal_libs.patch50
-rw-r--r--sci-chemistry/freeon/files/freeon-9999-no_internal_libs.patch47
-rw-r--r--sci-chemistry/freeon/freeon-2012.05.03.ebuild53
-rw-r--r--sci-chemistry/freeon/freeon-9999.ebuild9
-rw-r--r--sci-chemistry/nwchem/ChangeLog6
-rw-r--r--sci-chemistry/nwchem/Manifest1
-rw-r--r--sci-chemistry/nwchem/files/nwchem-6.3-html_doc.patch82
-rw-r--r--sci-chemistry/nwchem/nwchem-6.3.ebuild146
10 files changed, 403 insertions, 0 deletions
diff --git a/sci-chemistry/freeon/ChangeLog b/sci-chemistry/freeon/ChangeLog
index 25af9d785..4e266dee5 100644
--- a/sci-chemistry/freeon/ChangeLog
+++ b/sci-chemistry/freeon/ChangeLog
@@ -2,6 +2,14 @@
# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*freeon-2012.05.03 (30 May 2013)
+
+ 30 May 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
+ +freeon-2012.05.03.ebuild, freeon-9999.ebuild,
+ +files/freeon-2012.05.03-no_internal_libs.patch,
+ +files/freeon-9999-no_internal_libs.patch:
+ Internal hdf5 and lapack removed, the ebuild of the latest snapshot added.
+
22 Feb 2013; Justin Lecher <jlec@gentoo.org> freeon-9999.ebuild,
metadata.xml:
Add missing dep on virtual/pkgconfig; bump to eapi=5; use pkg-config to
diff --git a/sci-chemistry/freeon/Manifest b/sci-chemistry/freeon/Manifest
new file mode 100644
index 000000000..8cf18b96f
--- /dev/null
+++ b/sci-chemistry/freeon/Manifest
@@ -0,0 +1 @@
+DIST freeon-beta-2012-05-03.tar.bz2 15259173 SHA256 48a4657fd99aed25f90fd68e50e515b691b5c09d2b7c8305ddfb35bd1d2ba17c SHA512 30b5d5406df3eb0bd44166e78e16df2013e40b024f0350caefaf08d5c157308896d6ade66a7184f7c8e93c5db6c39c7f3a73340d48b06c5acb6272de525ce18a WHIRLPOOL 55aa72b03b414be40987fab416bf17c3cc4f9b2783501830ffc8c27b987c73fa471878024f04139266c69d9c76f16476737b2241f294ec9b32f828d831b0b7ac
diff --git a/sci-chemistry/freeon/files/freeon-2012.05.03-no_internal_libs.patch b/sci-chemistry/freeon/files/freeon-2012.05.03-no_internal_libs.patch
new file mode 100644
index 000000000..e37622b0e
--- /dev/null
+++ b/sci-chemistry/freeon/files/freeon-2012.05.03-no_internal_libs.patch
@@ -0,0 +1,50 @@
+diff -Naurp freeon-beta-2012-05-03.orig/Makefile.am freeon-beta-2012-05-03/Makefile.am
+--- freeon-beta-2012-05-03.orig/Makefile.am 2012-05-04 03:53:04.000000000 +0000
++++ freeon-beta-2012-05-03/Makefile.am 2013-05-29 14:42:07.791473885 +0000
+@@ -5,18 +5,9 @@ ACLOCAL_AMFLAGS = -I m4
+ CPP = @CPP@
+ AM_CPPFLAGS = @AM_CPPFLAGS@
+
+-if INTERNAL_LAPACK
+-INTERNAL_LAPACK_DIRS = lapack
+-endif
++SUBDIRS = Modules FreeON SCFeqs OneE QCTC HiCu TwoE ONX PostProcessing BasisSets tests Validate
+
+-if INTERNAL_HDF5
+-INTERNAL_HDF5_DIRS = hdf5-1.8.3
+-HDF5_INCLUDES = -I$(srcdir)/hdf5-1.8.3/src -I$(builddir)/hdf5-1.8.3/src
+-endif
+-
+-SUBDIRS = $(INTERNAL_LAPACK_DIRS) $(INTERNAL_HDF5_DIRS) Modules FreeON SCFeqs OneE QCTC HiCu TwoE ONX PostProcessing BasisSets tests Validate
+-
+-DIST_SUBDIRS = $(SUBDIRS) lapack hdf5-1.8.3
++DIST_SUBDIRS = $(SUBDIRS)
+
+ EXTRA_DIST = fix_localversion.sh localversion FreeON.bibtex $(top_builddir)/latex/refman.pdf
+
+--- freeon-beta-2012-05-03.orig/configure.ac 2012-05-04 04:38:47.000000000 +0000
++++ freeon-beta-2012-05-03/configure.ac 2013-05-29 15:04:02.886109082 +0000
+@@ -855,7 +855,6 @@ AC_MSG_RESULT([${use_internal_hdf5}])
+
+ AM_CONDITIONAL(INTERNAL_HDF5, [test "${use_internal_hdf5}" = "yes"])
+
+-AC_CONFIG_SUBDIRS([hdf5-1.8.3])
+
+ if test "${use_internal_hdf5}" = "yes"; then
+
+@@ -1027,15 +1026,6 @@ Makefile
+ documentation/main_page.h
+ FreeON/Makefile
+ Modules/Makefile
+-lapack/Makefile
+-lapack/install/Makefile
+-lapack/blas/Makefile
+-lapack/lapack/Makefile
+-lapack/blas_testing/Makefile
+-lapack/lapack_testing/Makefile
+-lapack/lapack_testing/lin/Makefile
+-lapack/lapack_testing/eig/Makefile
+-lapack/lapack_testing/matgen/Makefile
+ SCFeqs/Makefile
+ OneE/Makefile
+ QCTC/Makefile
diff --git a/sci-chemistry/freeon/files/freeon-9999-no_internal_libs.patch b/sci-chemistry/freeon/files/freeon-9999-no_internal_libs.patch
new file mode 100644
index 000000000..a908aa7d9
--- /dev/null
+++ b/sci-chemistry/freeon/files/freeon-9999-no_internal_libs.patch
@@ -0,0 +1,47 @@
+diff -Naurp freeon-9999.orig/Modules/Makefile.am freeon-9999/Modules/Makefile.am
+--- freeon-9999.orig/Modules/Makefile.am 2013-05-28 08:09:39.000000000 +0000
++++ freeon-9999/Modules/Makefile.am 2013-05-29 14:32:24.879721200 +0000
+@@ -1,17 +1,5 @@
+ include $(top_srcdir)/make.inc
+
+-if INTERNAL_LAPACK
+-INTERNAL_LAPACK_DIRS = lapack
+-endif
+-
+-if INTERNAL_HDF5
+-INTERNAL_HDF5_DIRS = hdf5-1.8.3
+-HDF5_INCLUDES = -I$(srcdir)/hdf5-1.8.3/src -I$(builddir)/hdf5-1.8.3/src
+-endif
+-
+-DIST_SUBDIRS = lapack hdf5-1.8.3
+-SUBDIRS = $(INTERNAL_HDF5_DIRS) $(INTERNAL_LAPACK_DIRS)
+-
+ if USE_DYNAMIC_LINKING
+ lib_LTLIBRARIES = libfreeonmodules.la
+ else
+--- freeon-9999.orig/configure.ac 2013-05-29 15:34:16.000000000 +0000
++++ freeon-9999/configure.ac 2013-05-29 15:36:22.000063299 +0000
+@@ -870,7 +870,6 @@ AM_CONDITIONAL(INTERNAL_HDF5, [test "${u
+ if test "${use_internal_hdf5}" = "yes"; then
+
+ AC_DEFINE(HAVE_INTERNAL_HDF5, 1, [Use the inernal hdf5 library.])
+- AC_CONFIG_SUBDIRS([Modules/hdf5-1.8.3])
+
+ else
+
+@@ -1069,15 +1068,6 @@ config_localversion.h
+ Makefile
+ FreeON/Makefile
+ Modules/Makefile
+-Modules/lapack/Makefile
+-Modules/lapack/install/Makefile
+-Modules/lapack/blas/Makefile
+-Modules/lapack/lapack/Makefile
+-Modules/lapack/blas_testing/Makefile
+-Modules/lapack/lapack_testing/Makefile
+-Modules/lapack/lapack_testing/lin/Makefile
+-Modules/lapack/lapack_testing/eig/Makefile
+-Modules/lapack/lapack_testing/matgen/Makefile
+ SCFeqs/Makefile
+ OneE/Makefile
+ QCTC/Makefile
diff --git a/sci-chemistry/freeon/freeon-2012.05.03.ebuild b/sci-chemistry/freeon/freeon-2012.05.03.ebuild
new file mode 100644
index 000000000..99805e0dc
--- /dev/null
+++ b/sci-chemistry/freeon/freeon-2012.05.03.ebuild
@@ -0,0 +1,53 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=5
+
+AUTOTOOLS_AUTORECONF=1
+
+FORTRAN_STANDARD=90
+
+inherit autotools-utils fortran-2
+
+REAL_PN="${PN}-beta"
+REAL_PV="${PV//./-}"
+
+DESCRIPTION="an experimental suite of programs for linear scaling quantum chemistry."
+HOMEPAGE="http://www.freeon.org"
+SRC_URI="http://download.savannah.gnu.org/releases/${PN}/${REAL_PN}-${REAL_PV}.tar.bz2"
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="static-libs"
+
+RDEPEND="
+ sys-libs/zlib
+ sci-libs/hdf5
+ virtual/blas
+ virtual/lapack"
+DEPEND="${DEPEND}
+ virtual/pkgconfig"
+
+S="${WORKDIR}/${REAL_PN}-${REAL_PV}"
+
+src_prepare() {
+ # Get rid of the obsolete internal hdf5
+ rm -r "${S}"/hdf5-1.8.3
+ # as well as of the internal lapack
+ rm -r "${S}"/lapack
+ epatch "${FILESDIR}"/"${P}"-no_internal_libs.patch
+ eautoreconf
+}
+
+src_configure() {
+ local myeconfargs=(
+ --disable-internal-hdf5
+ --disable-static-binaries
+ --disable-internal-lapack
+ --with-lapacklibs="$($(tc-getPKG_CONFIG) --libs lapack)"
+ )
+ #TODO mv BasisSets from /usr to /usr/share/freeon/
+ autotools-utils_src_configure
+}
diff --git a/sci-chemistry/freeon/freeon-9999.ebuild b/sci-chemistry/freeon/freeon-9999.ebuild
index 2fe44e90d..369e063f8 100644
--- a/sci-chemistry/freeon/freeon-9999.ebuild
+++ b/sci-chemistry/freeon/freeon-9999.ebuild
@@ -30,6 +30,15 @@ RDEPEND="
DEPEND="${DEPEND}
virtual/pkgconfig"
+src_prepare() {
+ # Get rid of the obsolete internal hdf5
+ rm -r "${S}"/Modules/hdf5-1.8.3
+ # as well as of the internal lapack
+ rm -r "${S}"/Modules/lapack
+ epatch "${FILESDIR}"/"${P}"-no_internal_libs.patch
+ eautoreconf
+}
+
src_configure() {
local myeconfargs=(
--disable-internal-hdf5
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index b6b85fcc2..687c7c722 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,12 @@
# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.3 (30 May 2013)
+
+ 30 May 2013; Honza Macháček <Hloupy.Honza@centrum.cz> +nwchem-6.3.ebuild,
+ +files/nwchem-6.3-html_doc.patch:
+ Version bumped to 6.3, adding the doc option attempted.
+
14 Mar 2013; François Bissey <francois.bissey@canterbury.ac.nz>
nwchem-6.1.1.ebuild:
Improving mpi linking. It will now work with openmpi as well.
diff --git a/sci-chemistry/nwchem/Manifest b/sci-chemistry/nwchem/Manifest
index c26a0a29d..56aeb6eca 100644
--- a/sci-chemistry/nwchem/Manifest
+++ b/sci-chemistry/nwchem/Manifest
@@ -1 +1,2 @@
DIST Nwchem-6.1.1-src.2012-06-27.tar.gz 77838112 SHA256 153a975e18fa88afbacfa2c7d4384e31bc25c43bd5c99c2f4074006a8e035dab SHA512 b2cc796f6fd0e37385a9b8c0a5dbc3c219849938b52809a616cb5c3fa5a3a54a7c61be215cf8975d1287d09ecfae1bedd41e69e445e61adb5a7aac505802170d WHIRLPOOL d6107522fadca8597d0fdff758169a2c25adb8da0ccfbad9a9f408708d0060922fef443f9c92ccd97b3772c70ba9fe90a1ec7c059de536e6a294719080c9bfaf
+DIST Nwchem-6.3-src.2013-05-17.tar.gz 112227871 SHA256 c8049adb14f198d3ee40e38ed6e00dd4d59ef7cf992c4d45f392172df217f378 SHA512 05cb37aae41746c56ab715a47830bdf336cfe469b5f1b492be369c620d300039529ea30ed75f885fc06a5d3a45a64297341555ea71ef5b56efcca14798dcf8d3 WHIRLPOOL 40d46a7bf7b99455219325a03fe72b426f60c058110aa3c17308b57be962210100b58bac6e2e99cfc60b4d7cf87f7e8c5fd712d3c815b260790ff58d59380f36
diff --git a/sci-chemistry/nwchem/files/nwchem-6.3-html_doc.patch b/sci-chemistry/nwchem/files/nwchem-6.3-html_doc.patch
new file mode 100644
index 000000000..fa0e8fad3
--- /dev/null
+++ b/sci-chemistry/nwchem/files/nwchem-6.3-html_doc.patch
@@ -0,0 +1,82 @@
+diff -Naurp old/doc/update_www new/doc/update_www
+--- doc/update_www 2013-05-18 00:40:51.000000000 +0000
++++ doc/update_www 2013-05-22 12:15:27.543414281 +0000
+@@ -16,7 +16,8 @@ set document = $argv[1]
+ echo Updating WWW pages for $document.tex
+ #............... public
+ #foreach WWWDIR (/msrc/www/pub/docs/nwchem/doc)
+-foreach WWWDIR (/msrc/emslweb/docs/nwchem/doc)
++#foreach WWWDIR (/msrc/emslweb/docs/nwchem/doc)
++foreach WWWDIR ("${NWCHEM_TOP}"/html)
+ #
+ # Now copy the revised source into the EMSL public WWW tree
+ echo "update_www: Public pages .. "
+diff -Naurp old/user/geometry.tex new/user/geometry.tex
+--- user/geometry.tex 2013-05-18 00:40:51.000000000 +0000
++++ user/geometry.tex 2013-05-23 13:00:44.234316049 +0000
+@@ -472,11 +472,11 @@ and angles.
+ \ifx\pdfoutput\undefined
+ \includegraphics[angle=270,width=6in]{zmat1.eps}
+ \else
+-\includegraphics[angle=0,width=6in]{zmat1.pdf}
++\includegraphics[angle=0,width=6in,bburx=509,bbury=201]{zmat1.pdf}
+ \fi
+ \end{latexonly}
+ \begin{htmlonly}
+-\psfig{figure=zmat1.eps,angle=270,width=6in}
++\epsfig{figure=zmat1.eps,angle=270,width=6in}
+ \end{htmlonly}
+ \caption{\label{fig:zmat1} Relationships between the centers, bond angle
+ and dihedral angle in Z-matrix input.}
+@@ -488,11 +488,11 @@ and dihedral angle in Z-matrix input.}
+ \ifx\pdfoutput\undefined
+ \includegraphics[angle=270,width=6in]{zmat2.eps}
+ \else
+-\includegraphics[angle=270,width=6in]{zmat2.pdf}
++\includegraphics[angle=270,width=6in,bburx=266,bbury=485]{zmat2.pdf}
+ \fi
+ \end{latexonly}
+ \begin{htmlonly}
+-\psfig{figure=zmat2.eps,angle=270,width=6in}
++\epsfig{figure=zmat2.eps,angle=270,width=6in}
+ \end{htmlonly}
+
+ \caption{\label{fig:zmat2} Relationships between the centers and two
+@@ -505,11 +505,11 @@ and dihedral angle in Z-matrix input.}
+ \ifx\pdfoutput\undefined
+ \includegraphics[angle=270,width=6in]{zmat3.eps}
+ \else
+-\includegraphics[angle=270,width=6in]{zmat3.pdf}
++\includegraphics[angle=270,width=6in,bburx=266,bbury=482]{zmat3.pdf}
+ \fi
+ \end{latexonly}
+ \begin{htmlonly}
+-\psfig{figure=zmat3.eps,angle=270,width=6in}
++\epsfig{figure=zmat3.eps,angle=270,width=6in}
+ \end{htmlonly}
+ \caption{\label{fig:zmat3} Relationships between the centers and two
+ bond angles in Z-matrix input with optional parameter specified as $-1$.}
+diff -Naurp old/user/titlepage.tex new/user/titlepage.tex
+--- user/titlepage.tex 2013-05-18 00:40:51.000000000 +0000
++++ user/titlepage.tex 2013-05-23 13:01:07.304152791 +0000
+@@ -19,7 +19,7 @@
+ {\bf\Large \nwchemmonth \ \nwchemyear}\\[1.0in]
+
+
+-%\psfig{figure=zsm.major.ps,height=4in,width=4in}
++%\epsfig{figure=zsm.major.ps,height=4in,width=4in}
+
+
+ \end{centering}
+diff -Naurp old/user/user.tex new/user/user.tex
+--- user/user.tex 2013-05-18 00:40:51.000000000 +0000
++++ user/user.tex 2013-05-23 13:00:04.961296411 +0000
+@@ -2,7 +2,7 @@
+ \input{top}
+ \usepackage[dvips]{graphicx}
+ \begin{htmlonly}
+-\usepackage{psfig}
++\usepackage{epsfig}
+ \end{htmlonly}
+
+
diff --git a/sci-chemistry/nwchem/nwchem-6.3.ebuild b/sci-chemistry/nwchem/nwchem-6.3.ebuild
new file mode 100644
index 000000000..380de67bb
--- /dev/null
+++ b/sci-chemistry/nwchem/nwchem-6.3.ebuild
@@ -0,0 +1,146 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=5
+
+PYTHON_COMPAT=( python{2_6,2_7} )
+inherit eutils fortran-2 multilib python-single-r1 toolchain-funcs
+
+DATE="2013-05-17"
+
+DESCRIPTION="NWChem: Delivering High-Performance Computational Chemistry to Science"
+HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page"
+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 doc examples nwchem-tests python"
+
+RDEPEND="sys-fs/sysfsutils
+ python? ( ${PYTHON_DEPS} )"
+DEPEND="${RDEPEND}
+ virtual/fortran
+ app-shells/tcsh
+ mpi? ( virtual/mpi[fortran] )
+ doc? ( dev-texlive/texlive-latex
+ dev-tex/latex2html )"
+
+S="${WORKDIR}/${P}-src.${DATE}"
+
+pkg_setup() {
+ fortran-2_pkg_setup
+ use python && python-single-r1_pkg_setup
+}
+
+src_prepare() {
+ epatch \
+ "${FILESDIR}"/nwchem-6.1.1-makefile.patch \
+ "${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch \
+ "${FILESDIR}"/nwchem-6.1.1-adjust-dir-length.patch
+ use python && epatch "${FILESDIR}"/nwchem-6.1.1-python_makefile.patch
+ use doc && epatch "${FILESDIR}"/nwchem-6.3-html_doc.patch
+
+ sed \
+ -e "s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
+ -i src/basis/MakeFile src/basis/GNUmakefile || die
+ sed \
+ -e "s:DNWPW_LIBRARY=\"'\$(SRCDIR)'\":DNWPW_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
+ -i src/nwpw/libraryps/GNUmakefile || die
+ sed \
+ -e "s:-DCOMPILATION_DIR=\"'\$(TOPDIR)'\":-DCOMPILATION_DIR=\"''\":g" \
+ -i src/GNUmakefile src/MakeFile || die
+
+ 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="$(mpif90 -showme:link)"
+ fi
+ if [ "$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"
+
+ if use doc; then
+ cd "${S}"/doc
+ emake \
+ DIAG=PAR \
+ NWCHEM_TOP="${S}" \
+ pdf html
+ fi
+}
+
+src_install() {
+ dobin bin/${NWCHEM_TARGET}/nwchem
+
+ insinto /usr/share/NWChem/basis/
+ doins -r src/basis/libraries src/data
+ insinto /usr/share/NWChem/nwpw
+ doins -r src/nwpw/libraryps
+
+ insinto /etc
+ doins nwchemrc
+
+ use examples && \
+ insinto /usr/share/NWChem/ && \
+ doins -r examples
+
+ use nwchem-tests && \
+ insinto /usr/share/NWChem && \
+ doins -r QA/tests
+
+ use doc && \
+ insinto /usr/share/doc/"${P}" && \
+ doins -r doc/nwahtml && \
+ doins -r html
+
+}
+
+pkg_postinst() {
+ echo
+ 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."
+ echo
+}