* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2014-08-07 10:10 Honza Macháček
0 siblings, 0 replies; 16+ messages in thread
From: Honza Macháček @ 2014-08-07 10:10 UTC (permalink / raw
To: gentoo-commits
commit: ae5bf779150182f7a2b747c8ed6823808b3254f8
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Thu Aug 7 10:10:11 2014 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Thu Aug 7 10:10:11 2014 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=ae5bf779
Changed the versioning of sci-chemistry/nwchem to use the package patchlevel versus the ebuild revision properly. Compilation without MPI support tested and corrected. Options added to compile with OpenMP, to compile the MRCC module, and to build against system BLAS.
Package-Manager: portage-2.2.11-r1
---
sci-chemistry/nwchem/ChangeLog | 12 +-
sci-chemistry/nwchem/metadata.xml | 3 +
sci-chemistry/nwchem/nwchem-6.3-r1.ebuild | 150 ---------------------
...wchem-6.3-r2.ebuild => nwchem-6.3_p2-r1.ebuild} | 62 ++++++++-
4 files changed, 70 insertions(+), 157 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index b4cad04..1050ebf 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -1,7 +1,17 @@
# ChangeLog for sci-chemistry/nwchem
-# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
+# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.3_p2-r1 (07 Aug 2014)
+
+ 07 Aug 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -nwchem-6.3-r1.ebuild, -nwchem-6.3-r2.ebuild, +nwchem-6.3_p2-r1.ebuild:
+ Changed versioning to use the package patchlevel versus the ebuild revision
+ properly. Compilation without MPI support tested and corrected. Options added
+ to compile with OpenMP (not sure if it has any effect, setting the compiler
+ flag only), to compile the large MRCC module skipped by default, and to build
+ against system BLAS.
+
19 Oct 2013; Honza Macháček <Hloupy.Honza@centrum.cz> nwchem-6.3-r2.ebuild:
Arranged for the TeX fonts creation in the sandbox. This time really.
diff --git a/sci-chemistry/nwchem/metadata.xml b/sci-chemistry/nwchem/metadata.xml
index 28f9d6e..11305d8 100644
--- a/sci-chemistry/nwchem/metadata.xml
+++ b/sci-chemistry/nwchem/metadata.xml
@@ -7,6 +7,9 @@
<name>Alexey Shvetsov</name>
</maintainer>
<use>
+ <flag name="mrcc">Compile the MRCC module</flag>
+ </use>
+ <use>
<flag name="nwchem-tests">Install qa tests data</flag>
</use>
</pkgmetadata>
diff --git a/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild b/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild
deleted file mode 100644
index e7b75f2..0000000
--- a/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild
+++ /dev/null
@@ -1,150 +0,0 @@
-# Copyright 1999-2014 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="2013-05-28"
-
-DESCRIPTION="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-${PV}.revision${PR#r}-src.${DATE}.tar.gz"
-
-LICENSE="ECL-2.0"
-SLOT="0"
-KEYWORDS="~x86 ~amd64"
-IUSE="mpi doc examples nwchem-tests python"
-
-REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
-
-RDEPEND="
- sys-fs/sysfsutils
- python? ( ${PYTHON_DEPS} )"
-DEPEND="${RDEPEND}
- 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-r1-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 --python2 |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 web
-
-}
-
-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
-}
diff --git a/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
similarity index 72%
rename from sci-chemistry/nwchem/nwchem-6.3-r2.ebuild
rename to sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
index 368790e..b42b713 100644
--- a/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
@@ -6,18 +6,18 @@ EAPI=5
PYTHON_COMPAT=( python{2_6,2_7} )
-inherit eutils fortran-2 multilib python-single-r1 toolchain-funcs
+inherit eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
DATE="2013-10-17"
DESCRIPTION="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-${PV}.revision${PR#r}-src.${DATE}.tar.gz"
+SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}.tar.gz"
LICENSE="ECL-2.0"
SLOT="0"
KEYWORDS="~x86 ~amd64"
-IUSE="mpi doc examples nwchem-tests python"
+IUSE="blas mpi doc examples nwchem-tests openmp mrcc python"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
@@ -31,11 +31,46 @@ DEPEND="${RDEPEND}
dev-texlive/texlive-latex
dev-tex/latex2html )"
-LONG_S="${WORKDIR}/${P}.revision${PR#r}-src.${DATE}"
+LONG_S="${WORKDIR}/${PN}-${PV%_p*}.revision${PV#*_p}-src.${DATE}"
S="${WORKDIR}/${PN}"
pkg_setup() {
+ # fortran-2.eclass does not handle mpi wrappers
+ if use mpi; then
+ export FC="mpif90"
+ export F77="mpif77"
+ export CC="mpicc"
+ export CXX="mpic++"
+ else
+ tc-export FC F77 CC CXX
+ fi
+
+ use openmp && FORTRAN_NEED_OPENMP=1
+
fortran-2_pkg_setup
+
+ if use openmp; then
+ # based on _fortran-has-openmp() of fortran-2.eclass
+ local openmp=""
+ local fcode=ebuild-openmp-flags.f
+ local _fc=$(tc-getFC)
+
+ pushd "${T}"
+ cat <<- EOF > "${fcode}"
+ 1 call omp_get_num_threads
+ 2 end
+ EOF
+
+ for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
+ "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
+ done
+
+ rm -f "${fcode}.*"
+ popd
+
+ append-flags "${openmp}"
+ fi
+
use python && python-single-r1_pkg_setup
}
@@ -74,11 +109,17 @@ src_compile() {
export USE_SUBGROUPS=yes
if use mpi ; then
export MSG_COMMS=MPI
- export USE_MPI=yes
- export MPI_LOC=/usr
+ export USE_MPI=y
+ export USE_MPIF=y
+ export MPI_LOC="${EPREFIX}"/usr
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/$(get_libdir)
export LIBMPI="$(mpif90 -showme:link)"
+ else
+ unset USE_MPI
+ unset USE_MPIF
+ export MSG_COMMS=TCGMSG
+ export ARMCI_NETWORK=SOCKETS
fi
if [ "$ARCH" = "amd64" ]; then
export NWCHEM_TARGET=LINUX64
@@ -102,6 +143,15 @@ src_compile() {
else
export NWCHEM_MODULES="all"
fi
+ use mrcc && export MRCC_THEORY="TRUE"
+ if use blas; then
+ export HAS_BLAS=yes
+ export BLASOPT="$(pkg-config --libs blas)"
+ else
+ unset HAS_BLAS
+ unset BLASOPT
+ fi
+ export LARGE_FILES="TRUE"
cd src
emake \
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2017-02-25 19:18 Justin Lecher
0 siblings, 0 replies; 16+ messages in thread
From: Justin Lecher @ 2017-02-25 19:18 UTC (permalink / raw
To: gentoo-commits
commit: cf26f6bff787f09fc9b9cbf34ee4ae472260c4b3
Author: Justin Lecher <jlec <AT> gentoo <DOT> org>
AuthorDate: Sat Feb 25 19:05:10 2017 +0000
Commit: Justin Lecher <jlec <AT> gentoo <DOT> org>
CommitDate: Sat Feb 25 19:05:10 2017 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=cf26f6bf
sci-chemistry/nwchem: QA drop CVS left over
Package-Manager: Portage-2.3.3, Repoman-2.3.1
Signed-off-by: Justin Lecher <jlec <AT> gentoo.org>
sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild | 3 +--
1 file changed, 1 insertion(+), 2 deletions(-)
diff --git a/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild b/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild
index 4c10fe832..d57af8b29 100644
--- a/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild
@@ -1,6 +1,5 @@
-# Copyright 1999-2015 Gentoo Foundation
+# Copyright 1999-2017 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
-# $Header: $
EAPI=5
^ permalink raw reply related [flat|nested] 16+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2016-03-23 20:41 Alexey Shvetsov
0 siblings, 0 replies; 16+ messages in thread
From: Alexey Shvetsov @ 2016-03-23 20:41 UTC (permalink / raw
To: gentoo-commits
commit: a55f68092a4968be1bfed092d4eb47a1bff1b486
Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
AuthorDate: Wed Mar 23 20:41:03 2016 +0000
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
CommitDate: Wed Mar 23 20:41:03 2016 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=a55f6809
sci-chemistry/nwchem: Fix build with blas and lapack
Package-Manager: portage-2.2.28
sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
index 4765e84..bf6cd69 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
@@ -193,8 +193,8 @@ src_compile() {
lapackpkg="lapack-int64"
fi
use blas && export BLASOPT="$($(tc-getPKG_CONFIG) --libs ${blaspkg})"
- use lapack && export BLASOPT+="$($(tc-getPKG_CONFIG) --libs ${lapackpkg})"
- use scalapack && export BLASOPT+="$($(tc-getPKG_CONFIG) --libs scalapack)"
+ use lapack && export BLASOPT+=" $($(tc-getPKG_CONFIG) --libs ${lapackpkg})"
+ use scalapack && export BLASOPT+=" $($(tc-getPKG_CONFIG) --libs scalapack)"
if use cuda; then
export TCE_CUDA=Y
export CUDA_PATH=/opt/cuda
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2015-03-02 12:20 Honza Macháček
0 siblings, 0 replies; 16+ messages in thread
From: Honza Macháček @ 2015-03-02 12:20 UTC (permalink / raw
To: gentoo-commits
commit: d046b4556632510e2c13ab9e775fc2f4274285f5
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Mon Mar 2 12:19:34 2015 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Mon Mar 2 12:19:34 2015 +0000
URL: http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=d046b455
In sci-chemistry/nwchem-6.5_p26243-r7, 2 more upstream patches added (Hnd_rys and Tddft_grad)
Package-Manager: portage-2.2.15
---
sci-chemistry/nwchem/ChangeLog | 6 ++++++
.../{nwchem-6.5_p26243-r6.ebuild => nwchem-6.5_p26243-r7.ebuild} | 6 ++++--
2 files changed, 10 insertions(+), 2 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index 9b16e00..8b67f43 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,12 @@
# Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r7 (02 Mar 2015)
+
+ 02 Mar 2015; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -nwchem-6.5_p26243-r6.ebuild, +nwchem-6.5_p26243-r7.ebuild:
+ 2 more upstream patches added (Hnd_rys and Tddft_grad)
+
*nwchem-6.5_p26243-r6 (16 Feb 2015)
16 Feb 2015; Honza Macháček <Hloupy.Honza@centrum.cz>
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r6.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
similarity index 97%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243-r6.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
index 118d6a5..e697b53 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r6.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
@@ -25,7 +25,9 @@ SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.
http://www.nwchem-sw.org/images/Ifort15_fpp_offload.patch.gz
http://www.nwchem-sw.org/images/Texas_iorb.patch.gz
http://www.nwchem-sw.org/images/Dmapp_inc.patch.gz
- http://www.nwchem-sw.org/images/Print1e.patch.gz"
+ http://www.nwchem-sw.org/images/Print1e.patch.gz
+ http://www.nwchem-sw.org/images/Hnd_rys.patch.gz
+ http://www.nwchem-sw.org/images/Tddft_grad.patch.gz"
LICENSE="ECL-2.0"
SLOT="0"
@@ -111,7 +113,7 @@ src_unpack() {
src_prepare() {
pushd "${S}"/src
- for p in Util_md_sockets Hbar Tcenxtask Parallelmpi Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 Ifort15_fpp_offload Texas_iorb Dmapp_inc Print1e
+ for p in Util_md_sockets Hbar Tcenxtask Parallelmpi Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 Ifort15_fpp_offload Texas_iorb Dmapp_inc Print1e Hnd_rys Tddft_grad
do epatch "${WORKDIR}"/"${p}.patch"
done
cd NWints/hondo
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2015-01-15 10:52 Honza Macháček
0 siblings, 0 replies; 16+ messages in thread
From: Honza Macháček @ 2015-01-15 10:52 UTC (permalink / raw
To: gentoo-commits
commit: a03af336bfff6e6606b7b2dfbf6cf541322c5abe
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Thu Jan 15 10:51:54 2015 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Thu Jan 15 10:51:54 2015 +0000
URL: http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=a03af336
Added -lstdc++ to CUDA libraries in sci-chemistry/nwchem, now CUDA support (used in TCE only) compiles
Package-Manager: portage-2.2.15
---
sci-chemistry/nwchem/ChangeLog | 7 +++++++
.../{nwchem-6.5_p26243-r4.ebuild => nwchem-6.5_p26243-r5.ebuild} | 2 +-
2 files changed, 8 insertions(+), 1 deletion(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index 21a81b9..153b2dc 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,13 @@
# Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r5 (15 Jan 2015)
+
+ 15 Jan 2015; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -nwchem-6.5_p26243-r4.ebuild, +nwchem-6.5_p26243-r5.ebuild:
+ Added -lstdc++ to CUDA libraries, now CUDA support (used in TCE only)
+ compiles
+
*nwchem-6.5_p26243-r4 (05 Jan 2015)
05 Jan 2015; Honza Macháček <Hloupy.Honza@centrum.cz>
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r5.ebuild
similarity index 99%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r5.ebuild
index f740f4a..efbae8f 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r5.ebuild
@@ -196,7 +196,7 @@ src_compile() {
export CUDA=${CUDA_PATH}/bin/nvcc
export CUDA_FLAGS="-arch=compute_20 -code=sm_20,compute_20"
export CUDA_INCLUDE="-I${CUDA_PATH}/include"
- export CUDA_LIBS="-L${CUDA_PATH}/$(get_libdir) -lcublas -lcufft -lcudart -lcuda"
+ export CUDA_LIBS="-L${CUDA_PATH}/$(get_libdir) -lcublas -lcufft -lcudart -lcuda -lstdc++"
fi
export LARGE_FILES="TRUE"
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2015-01-05 16:18 Honza Macháček
0 siblings, 0 replies; 16+ messages in thread
From: Honza Macháček @ 2015-01-05 16:18 UTC (permalink / raw
To: gentoo-commits
commit: 6c5c8cd609d14bdd32cd87ece2b7a0383a34d2e2
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Mon Jan 5 16:18:16 2015 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Mon Jan 5 16:18:16 2015 +0000
URL: http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=6c5c8cd6
2 new upstream patches of sci-chemistry/nwchem-6.5_p26243 added, USE_NOIO unset (disables semidirect calculations, introduced by mistake)
Package-Manager: portage-2.2.15
---
sci-chemistry/nwchem/ChangeLog | 9 ++++++++-
.../{nwchem-6.5_p26243-r3.ebuild => nwchem-6.5_p26243-r4.ebuild} | 9 +++++----
2 files changed, 13 insertions(+), 5 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index c88a1d3..21a81b9 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -1,7 +1,14 @@
# ChangeLog for sci-chemistry/nwchem
-# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
+# Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r4 (05 Jan 2015)
+
+ 05 Jan 2015; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -nwchem-6.5_p26243-r3.ebuild, +nwchem-6.5_p26243-r4.ebuild:
+ 2 new upstream patches added, USE_NOIO unset (disables semidirect
+ calculations, introduced by mistake)
+
*nwchem-6.5_p26243-r3 (17 Dec 2014)
17 Dec 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild
similarity index 96%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild
index 77dfb13..f740f4a 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2014 Gentoo Foundation
+# Copyright 1999-2015 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $
@@ -21,7 +21,9 @@ SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.
http://www.nwchem-sw.org/images/Makefile_gcc4x.patch.gz
http://www.nwchem-sw.org/images/Bcast_ccsd.patch.gz
http://www.nwchem-sw.org/images/Elpa_syncs.patch.gz
- http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz"
+ http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz
+ http://www.nwchem-sw.org/images/Ifort15_fpp_offload.patch.gz
+ http://www.nwchem-sw.org/images/Texas_iorb.patch.gz"
LICENSE="ECL-2.0"
SLOT="0"
@@ -107,7 +109,7 @@ src_unpack() {
src_prepare() {
pushd "${S}"/src
- for p in Util_md_sockets Hbar Tcenxtask Parallelmpi Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15
+ for p in Util_md_sockets Hbar Tcenxtask Parallelmpi Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 Ifort15_fpp_offload Texas_iorb
do epatch "${WORKDIR}"/"${p}.patch"
done
cd NWints/hondo
@@ -137,7 +139,6 @@ src_prepare() {
src_compile() {
export NWCHEM_LONG_PATHS=Y
- export USE_NOIO=TRUE
use openmp && export USE_OPENMP=1
export USE_MPI=y
export USE_MPIF=y
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2014-12-17 13:44 Honza Macháček
0 siblings, 0 replies; 16+ messages in thread
From: Honza Macháček @ 2014-12-17 13:44 UTC (permalink / raw
To: gentoo-commits
commit: 340c72a9b16209cfb04045feb4975c583390e2cf
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Wed Dec 17 13:44:30 2014 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Wed Dec 17 13:44:30 2014 +0000
URL: http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=340c72a9
Remove mpi USE flag from sci-chemistry/nwchem-6.5_p26243-r3 since MPI is mandatory for the 6.5 version; use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config; correct dep for pkgconfig to virtual; correct the pkgconfig names of libraries for the int64 versions
Package-Manager: portage-2.2.14
---
sci-chemistry/nwchem/ChangeLog | 9 ++++
...26243-r2.ebuild => nwchem-6.5_p26243-r3.ebuild} | 56 +++++++++++-----------
2 files changed, 37 insertions(+), 28 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index 36188d4..c88a1d3 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,15 @@
# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r3 (17 Dec 2014)
+
+ 17 Dec 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -nwchem-6.5_p26243-r2.ebuild, +nwchem-6.5_p26243-r3.ebuild:
+ Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config;
+ correct dep for pkgconfig to virtual; correct the pkgconfig names of
+ libraries for the int64 versions; remove mpi USE flag, MPI is mandatory
+ in the 6.5 version
+
*nwchem-6.5_p26243-r2 (09 Dec 2014)
09 Dec 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild
similarity index 88%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild
index 4fc36c5..77dfb13 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild
@@ -26,10 +26,9 @@ SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.
LICENSE="ECL-2.0"
SLOT="0"
KEYWORDS="~x86 ~amd64"
-IUSE="blas cuda doc examples infiniband int64 lapack mpi mrcc nwchem-tests openmp python scalapack"
+IUSE="blas cuda doc examples infiniband int64 lapack mrcc nwchem-tests openmp python scalapack"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
- infiniband? ( mpi )
scalapack? ( !int64 )
lapack? ( blas )
scalapack? ( blas )"
@@ -46,8 +45,9 @@ RDEPEND="
)
python? ( ${PYTHON_DEPS} )"
DEPEND="${RDEPEND}
+ virtual/pkgconfig
app-shells/tcsh
- mpi? ( virtual/mpi[fortran] )
+ virtual/mpi[fortran]
infiniband? ( || (
sys-cluster/openmpi[fortran,openmpi_fabrics_ofed]
sys-cluster/mvapich2[fortran]
@@ -61,14 +61,10 @@ S="${WORKDIR}/${PN}"
pkg_setup() {
# fortran-2.eclass does not handle mpi wrappers
- if use mpi; then
- export FC="mpif90"
- export F77="mpif77"
- export CC="mpicc"
- export CXX="mpic++"
- else
- tc-export FC F77 CC CXX
- fi
+ export FC="mpif90"
+ export F77="mpif77"
+ export CC="mpicc"
+ export CXX="mpic++"
use openmp && FORTRAN_NEED_OPENMP=1
@@ -143,20 +139,18 @@ src_compile() {
export NWCHEM_LONG_PATHS=Y
export USE_NOIO=TRUE
use openmp && export USE_OPENMP=1
- if use mpi ; then
- export USE_MPI=y
- export USE_MPIF=y
- export USE_MPIF4=y
- export MPI_LOC="${EPREFIX}"/usr
- export MPI_INCLUDE=$MPI_LOC/include
- export MPI_LIB=$MPI_LOC/$(get_libdir)
- export LIBMPI="$(mpif90 -showme:link)"
- if use infiniband; then
- export ARMCI_NETWORK=OPENIB
- export MSG_COMMS=MPI
- else
- unset ARMCI_NETWORK
- fi
+ export USE_MPI=y
+ export USE_MPIF=y
+ export USE_MPIF4=y
+ export MPI_LOC="${EPREFIX}"/usr
+ export MPI_INCLUDE=$MPI_LOC/include
+ export MPI_LIB=$MPI_LOC/$(get_libdir)
+ export LIBMPI="$(mpif90 -showme:link)"
+ if use infiniband; then
+ export ARMCI_NETWORK=OPENIB
+ export MSG_COMMS=MPI
+ else
+ unset ARMCI_NETWORK
fi
if [ "$ARCH" = "amd64" ]; then
export NWCHEM_TARGET=LINUX64
@@ -186,9 +180,15 @@ src_compile() {
export EACCSD="TRUE" # Electron Affinities at the CCSD level
export IPCCSD="TRUE" # Ionisation Potentials at the CCSD level
unset BLASOPT
- use blas && export BLASOPT="$(pkg-config --libs blas)"
- use lapack && export BLASOPT+="$(pkg-config --libs lapack)"
- use scalapack && export BLASOPT+="$(pkg-config --libs scalapack)"
+ local blaspkg="blas"
+ local lapackpkg="lapack"
+ if use int64; then
+ blaspkg="blas-int64"
+ lapackpkg="lapack-int64"
+ fi
+ use blas && export BLASOPT="$($(tc-getPKG_CONFIG) --libs ${blaspkg})"
+ use lapack && export BLASOPT+="$($(tc-getPKG_CONFIG) --libs ${lapackpkg})"
+ use scalapack && export BLASOPT+="$($(tc-getPKG_CONFIG) --libs scalapack)"
if use cuda; then
export TCE_CUDA=Y
export CUDA_PATH=/opt/cuda
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2014-12-09 17:45 Honza Macháček
0 siblings, 0 replies; 16+ messages in thread
From: Honza Macháček @ 2014-12-09 17:45 UTC (permalink / raw
To: gentoo-commits
commit: 908ef58f93341fc45cad7051af05b5ce23d61838
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Tue Dec 9 17:45:04 2014 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Tue Dec 9 17:45:04 2014 +0000
URL: http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=908ef58f
One more correction of 64 vs 32 bit integers handling in sci-chemistry/nwchem-6.5_p26243. OpenMP support enabled, as well as some advanced methods not compiled by default.
Package-Manager: portage-2.2.14
---
sci-chemistry/nwchem/ChangeLog | 8 ++
...26243-r1.ebuild => nwchem-6.5_p26243-r2.ebuild} | 85 +++++++++++++---------
2 files changed, 60 insertions(+), 33 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index df19a21..36188d4 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,14 @@
# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r2 (09 Dec 2014)
+
+ 09 Dec 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -nwchem-6.5_p26243-r1.ebuild, +nwchem-6.5_p26243-r2.ebuild, metadata.xml:
+ One more correction of 64 vs 32 bit integers handling in
+ sci-chemistry/nwchem-6.5_p26243. OpenMP support enabled, as well as some
+ advanced methods not compiled by default.
+
*nwchem-6.5_p26243-r1 (12 Nov 2014)
12 Nov 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild
similarity index 79%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild
index 3926d49..4fc36c5 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild
@@ -26,7 +26,7 @@ SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.
LICENSE="ECL-2.0"
SLOT="0"
KEYWORDS="~x86 ~amd64"
-IUSE="blas cuda infiniband lapack mpi doc examples int64 nwchem-tests openmp mrcc python scalapack"
+IUSE="blas cuda doc examples infiniband int64 lapack mpi mrcc nwchem-tests openmp python scalapack"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
infiniband? ( mpi )
@@ -93,7 +93,12 @@ pkg_setup() {
rm -f "${fcode}.*"
popd
- append-flags "${openmp}"
+# append-flags "${openmp}"
+# append-ldflags "${openmp}
+ export FC="${FC} ${openmp}"
+ export F77="${F77} ${openmp}"
+ export CC="${CC} ${openmp}"
+ export CXX="${CXX} ${openmp}"
fi
use python && python-single-r1_pkg_setup
@@ -136,9 +141,9 @@ src_prepare() {
src_compile() {
export NWCHEM_LONG_PATHS=Y
- export USE_SUBGROUPS=yes
+ export USE_NOIO=TRUE
+ use openmp && export USE_OPENMP=1
if use mpi ; then
- export MSG_COMMS=MPI
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
@@ -148,15 +153,10 @@ src_compile() {
export LIBMPI="$(mpif90 -showme:link)"
if use infiniband; then
export ARMCI_NETWORK=OPENIB
+ export MSG_COMMS=MPI
else
- export ARMCI_NETWORK=MPI-TS
+ unset ARMCI_NETWORK
fi
- else
- unset USE_MPI
- unset USE_MPIF
- unset USE_MPIF4
- export MSG_COMMS=TCGMSG
- export ARMCI_NETWORK=SOCKETS
fi
if [ "$ARCH" = "amd64" ]; then
export NWCHEM_TARGET=LINUX64
@@ -180,9 +180,11 @@ src_compile() {
else
export NWCHEM_MODULES="all"
fi
- use mrcc && export MRCC_THEORY="TRUE"
- export CCSDTQ="TRUE"
- export CCSDTLR="TRUE"
+ use mrcc && export MRCC_METHODS="TRUE" # Multi Reference Coupled Clusters
+ export CCSDTQ="TRUE" # Coupled Clusters Singlets + Dublets + Triplets + Quadruplets
+ export CCSDTLR="TRUE" # CCSDT (and CCSDTQ?) Linear Response
+ export EACCSD="TRUE" # Electron Affinities at the CCSD level
+ export IPCCSD="TRUE" # Ionisation Potentials at the CCSD level
unset BLASOPT
use blas && export BLASOPT="$(pkg-config --libs blas)"
use lapack && export BLASOPT+="$(pkg-config --libs lapack)"
@@ -198,28 +200,45 @@ src_compile() {
export LARGE_FILES="TRUE"
cd src
- if use int64; then
- export BLAS_SIZE=8
- export LAPACK_SIZE=8
- export SCALAPACK_SIZE=8
- else
- export BLAS_SIZE=4
- export LAPACK_SIZE=4
- export SCALAPACK_SIZE=4
- export USE_64TO32=y
- emake \
- DIAG=PAR \
- FC=$(tc-getFC) \
- CC=$(tc-getCC) \
- CXX=$(tc-getCXX) \
- NWCHEM_TOP="${S}" \
- 64_to_32
+ if use blas && [ "$NWCHEM_TARGET" = "LINUX64" ]; then
+ if use int64; then
+ export BLAS_SIZE=8
+ export LAPACK_SIZE=8
+ export SCALAPACK_SIZE=8
+ else
+ emake \
+ DIAG=PAR \
+ FC="$(tc-getFC)" \
+ CC="$(tc-getCC)" \
+ CXX="$(tc-getCXX)" \
+ NWCHEM_TOP="${S}" \
+ clean
+ emake \
+ DIAG=PAR \
+ FC="$(tc-getFC)" \
+ CC="$(tc-getCC)" \
+ CXX="$(tc-getCXX)" \
+ NWCHEM_TOP="${S}" \
+ 64_to_32
+ export BLAS_SIZE=4
+ export LAPACK_SIZE=4
+ export SCALAPACK_SIZE=4
+ export USE_64TO32=y
+ fi
fi
emake \
DIAG=PAR \
- FC=$(tc-getFC) \
- CC=$(tc-getCC) \
- CXX=$(tc-getCXX) \
+ FC="$(tc-getFC)" \
+ CC="$(tc-getCC)" \
+ CXX="$(tc-getCXX)" \
+ NWCHEM_TOP="${S}" \
+ NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem" \
+ nwchem_config
+ emake \
+ DIAG=PAR \
+ FC="$(tc-getFC)" \
+ CC="$(tc-getCC)" \
+ CXX="$(tc-getCXX)" \
NWCHEM_TOP="${S}" \
NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem"
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2014-11-12 15:51 Honza Macháček
0 siblings, 0 replies; 16+ messages in thread
From: Honza Macháček @ 2014-11-12 15:51 UTC (permalink / raw
To: gentoo-commits
commit: 349ef1d72386ebf8a47e63e6e97974f50c205ec7
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Wed Nov 12 15:51:17 2014 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Wed Nov 12 15:51:17 2014 +0000
URL: http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=349ef1d7
Handling of 32-bit versus 64-bit integers in sci-chemistry/nwchem-6.5_p26243-r1 corrected.
Package-Manager: portage-2.2.14
---
sci-chemistry/nwchem/ChangeLog | 7 ++++
...5_p26243.ebuild => nwchem-6.5_p26243-r1.ebuild} | 37 ++++++++++++++--------
2 files changed, 30 insertions(+), 14 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index a9461ce..df19a21 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,13 @@
# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r1 (12 Nov 2014)
+
+ 12 Nov 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -nwchem-6.5_p26243.ebuild, +nwchem-6.5_p26243-r1.ebuild:
+ Handling of 32-bit versus 64-bit integers in
+ sci-chemistry/nwchem-6.5_p26243-r1 corrected.
+
*nwchem-6.5_p26243 (11 Nov 2014)
11 Nov 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
similarity index 92%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
index 8013233..3926d49 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
@@ -30,7 +30,9 @@ IUSE="blas cuda infiniband lapack mpi doc examples int64 nwchem-tests openmp mrc
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
infiniband? ( mpi )
- scalapack? ( !int64 )"
+ scalapack? ( !int64 )
+ lapack? ( blas )
+ scalapack? ( blas )"
RDEPEND="
sys-fs/sysfsutils
@@ -182,19 +184,9 @@ src_compile() {
export CCSDTQ="TRUE"
export CCSDTLR="TRUE"
unset BLASOPT
- use blas && BLASOPT="$(pkg-config --libs blas)"
- use lapack && BLASOPT+="$(pkg-config --libs lapack)"
- use scalapack && BLASOPT+="$(pkg-config --libs scalapack)"
- export BLASOPT
- if use int64; then
- BLAS_SIZE=8
- LAPACK_SIZE=8
- SCALAPACK_SIZE=8
- else
- BLAS_SIZE=4
- LAPACK_SIZE=4
- SCALAPACK_SIZE=4
- fi
+ use blas && export BLASOPT="$(pkg-config --libs blas)"
+ use lapack && export BLASOPT+="$(pkg-config --libs lapack)"
+ use scalapack && export BLASOPT+="$(pkg-config --libs scalapack)"
if use cuda; then
export TCE_CUDA=Y
export CUDA_PATH=/opt/cuda
@@ -206,6 +198,23 @@ src_compile() {
export LARGE_FILES="TRUE"
cd src
+ if use int64; then
+ export BLAS_SIZE=8
+ export LAPACK_SIZE=8
+ export SCALAPACK_SIZE=8
+ else
+ export BLAS_SIZE=4
+ export LAPACK_SIZE=4
+ export SCALAPACK_SIZE=4
+ export USE_64TO32=y
+ emake \
+ DIAG=PAR \
+ FC=$(tc-getFC) \
+ CC=$(tc-getCC) \
+ CXX=$(tc-getCXX) \
+ NWCHEM_TOP="${S}" \
+ 64_to_32
+ fi
emake \
DIAG=PAR \
FC=$(tc-getFC) \
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2014-09-16 17:01 Christoph Junghans
0 siblings, 0 replies; 16+ messages in thread
From: Christoph Junghans @ 2014-09-16 17:01 UTC (permalink / raw
To: gentoo-commits
commit: 110860400b80a18bedbbd352fc839c599e732050
Author: Christoph Junghans <ottxor <AT> gentoo <DOT> org>
AuthorDate: Tue Sep 16 16:28:34 2014 +0000
Commit: Christoph Junghans <ottxor <AT> gentoo <DOT> org>
CommitDate: Tue Sep 16 16:28:34 2014 +0000
URL: http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=11086040
clean up
Package-Manager: portage-2.2.8-r1
---
sci-chemistry/nwchem/ChangeLog | 3 +++
sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild | 4 ++--
2 files changed, 5 insertions(+), 2 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index 1050ebf..d05e285 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,9 @@
# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+ 16 Sep 2014; Christoph Junghans <ottxor@gentoo.org> nwchem-6.3_p2-r1.ebuild:
+ clean up
+
*nwchem-6.3_p2-r1 (07 Aug 2014)
07 Aug 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
diff --git a/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
index b42b713..a14e8f9 100644
--- a/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
@@ -75,7 +75,7 @@ pkg_setup() {
}
src_unpack() {
- unpack "${A}"
+ unpack ${A}
mv "${LONG_S}" "${S}"
}
@@ -143,7 +143,7 @@ src_compile() {
else
export NWCHEM_MODULES="all"
fi
- use mrcc && export MRCC_THEORY="TRUE"
+ use mrcc && export MRCC_THEORY="TRUE"
if use blas; then
export HAS_BLAS=yes
export BLASOPT="$(pkg-config --libs blas)"
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2014-08-19 21:51 Christoph Junghans
0 siblings, 0 replies; 16+ messages in thread
From: Christoph Junghans @ 2014-08-19 21:51 UTC (permalink / raw
To: gentoo-commits
commit: ae5bf779150182f7a2b747c8ed6823808b3254f8
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Thu Aug 7 10:10:11 2014 +0000
Commit: Christoph Junghans <ottxor <AT> gentoo <DOT> org>
CommitDate: Thu Aug 7 10:10:11 2014 +0000
URL: http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=ae5bf779
Changed the versioning of sci-chemistry/nwchem to use the package patchlevel versus the ebuild revision properly. Compilation without MPI support tested and corrected. Options added to compile with OpenMP, to compile the MRCC module, and to build against system BLAS.
Package-Manager: portage-2.2.11-r1
---
sci-chemistry/nwchem/ChangeLog | 12 +-
sci-chemistry/nwchem/metadata.xml | 3 +
sci-chemistry/nwchem/nwchem-6.3-r1.ebuild | 150 ---------------------
...wchem-6.3-r2.ebuild => nwchem-6.3_p2-r1.ebuild} | 62 ++++++++-
4 files changed, 70 insertions(+), 157 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index b4cad04..1050ebf 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -1,7 +1,17 @@
# ChangeLog for sci-chemistry/nwchem
-# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
+# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.3_p2-r1 (07 Aug 2014)
+
+ 07 Aug 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -nwchem-6.3-r1.ebuild, -nwchem-6.3-r2.ebuild, +nwchem-6.3_p2-r1.ebuild:
+ Changed versioning to use the package patchlevel versus the ebuild revision
+ properly. Compilation without MPI support tested and corrected. Options added
+ to compile with OpenMP (not sure if it has any effect, setting the compiler
+ flag only), to compile the large MRCC module skipped by default, and to build
+ against system BLAS.
+
19 Oct 2013; Honza Macháček <Hloupy.Honza@centrum.cz> nwchem-6.3-r2.ebuild:
Arranged for the TeX fonts creation in the sandbox. This time really.
diff --git a/sci-chemistry/nwchem/metadata.xml b/sci-chemistry/nwchem/metadata.xml
index 28f9d6e..11305d8 100644
--- a/sci-chemistry/nwchem/metadata.xml
+++ b/sci-chemistry/nwchem/metadata.xml
@@ -7,6 +7,9 @@
<name>Alexey Shvetsov</name>
</maintainer>
<use>
+ <flag name="mrcc">Compile the MRCC module</flag>
+ </use>
+ <use>
<flag name="nwchem-tests">Install qa tests data</flag>
</use>
</pkgmetadata>
diff --git a/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild b/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild
deleted file mode 100644
index e7b75f2..0000000
--- a/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild
+++ /dev/null
@@ -1,150 +0,0 @@
-# Copyright 1999-2014 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="2013-05-28"
-
-DESCRIPTION="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-${PV}.revision${PR#r}-src.${DATE}.tar.gz"
-
-LICENSE="ECL-2.0"
-SLOT="0"
-KEYWORDS="~x86 ~amd64"
-IUSE="mpi doc examples nwchem-tests python"
-
-REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
-
-RDEPEND="
- sys-fs/sysfsutils
- python? ( ${PYTHON_DEPS} )"
-DEPEND="${RDEPEND}
- 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-r1-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 --python2 |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 web
-
-}
-
-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
-}
diff --git a/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
similarity index 72%
rename from sci-chemistry/nwchem/nwchem-6.3-r2.ebuild
rename to sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
index 368790e..b42b713 100644
--- a/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
@@ -6,18 +6,18 @@ EAPI=5
PYTHON_COMPAT=( python{2_6,2_7} )
-inherit eutils fortran-2 multilib python-single-r1 toolchain-funcs
+inherit eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
DATE="2013-10-17"
DESCRIPTION="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-${PV}.revision${PR#r}-src.${DATE}.tar.gz"
+SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}.tar.gz"
LICENSE="ECL-2.0"
SLOT="0"
KEYWORDS="~x86 ~amd64"
-IUSE="mpi doc examples nwchem-tests python"
+IUSE="blas mpi doc examples nwchem-tests openmp mrcc python"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
@@ -31,11 +31,46 @@ DEPEND="${RDEPEND}
dev-texlive/texlive-latex
dev-tex/latex2html )"
-LONG_S="${WORKDIR}/${P}.revision${PR#r}-src.${DATE}"
+LONG_S="${WORKDIR}/${PN}-${PV%_p*}.revision${PV#*_p}-src.${DATE}"
S="${WORKDIR}/${PN}"
pkg_setup() {
+ # fortran-2.eclass does not handle mpi wrappers
+ if use mpi; then
+ export FC="mpif90"
+ export F77="mpif77"
+ export CC="mpicc"
+ export CXX="mpic++"
+ else
+ tc-export FC F77 CC CXX
+ fi
+
+ use openmp && FORTRAN_NEED_OPENMP=1
+
fortran-2_pkg_setup
+
+ if use openmp; then
+ # based on _fortran-has-openmp() of fortran-2.eclass
+ local openmp=""
+ local fcode=ebuild-openmp-flags.f
+ local _fc=$(tc-getFC)
+
+ pushd "${T}"
+ cat <<- EOF > "${fcode}"
+ 1 call omp_get_num_threads
+ 2 end
+ EOF
+
+ for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
+ "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
+ done
+
+ rm -f "${fcode}.*"
+ popd
+
+ append-flags "${openmp}"
+ fi
+
use python && python-single-r1_pkg_setup
}
@@ -74,11 +109,17 @@ src_compile() {
export USE_SUBGROUPS=yes
if use mpi ; then
export MSG_COMMS=MPI
- export USE_MPI=yes
- export MPI_LOC=/usr
+ export USE_MPI=y
+ export USE_MPIF=y
+ export MPI_LOC="${EPREFIX}"/usr
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/$(get_libdir)
export LIBMPI="$(mpif90 -showme:link)"
+ else
+ unset USE_MPI
+ unset USE_MPIF
+ export MSG_COMMS=TCGMSG
+ export ARMCI_NETWORK=SOCKETS
fi
if [ "$ARCH" = "amd64" ]; then
export NWCHEM_TARGET=LINUX64
@@ -102,6 +143,15 @@ src_compile() {
else
export NWCHEM_MODULES="all"
fi
+ use mrcc && export MRCC_THEORY="TRUE"
+ if use blas; then
+ export HAS_BLAS=yes
+ export BLASOPT="$(pkg-config --libs blas)"
+ else
+ unset HAS_BLAS
+ unset BLASOPT
+ fi
+ export LARGE_FILES="TRUE"
cd src
emake \
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2013-10-19 9:36 Honza Macháček
0 siblings, 0 replies; 16+ messages in thread
From: Honza Macháček @ 2013-10-19 9:36 UTC (permalink / raw
To: gentoo-commits
commit: 4e55b77d611f2ce1180c39f731a522ae10e5a30b
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Sat Oct 19 09:29:44 2013 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Sat Oct 19 09:29:44 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=4e55b77d
In sci-chemistry/nwchem-6.3-r2, arranged for the TeX fonts creation in the sandbox. This time really.
Package-Manager: portage-2.2.7
---
sci-chemistry/nwchem/ChangeLog | 3 +++
sci-chemistry/nwchem/nwchem-6.3-r2.ebuild | 2 +-
2 files changed, 4 insertions(+), 1 deletion(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index d710a50..b4cad04 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,9 @@
# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+ 19 Oct 2013; Honza Macháček <Hloupy.Honza@centrum.cz> nwchem-6.3-r2.ebuild:
+ Arranged for the TeX fonts creation in the sandbox. This time really.
+
*nwchem-6.3-r2 (19 Oct 2013)
19 Oct 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
diff --git a/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild b/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild
index 8a8e3d4..0bc9510 100644
--- a/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild
@@ -114,7 +114,7 @@ src_compile() {
if use doc; then
cd "${S}"/doc
- VARTEXFONTS="${T}/fonts"
+ export VARTEXFONTS="${T}/fonts"
emake \
DIAG=PAR \
NWCHEM_TOP="${S}" \
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2013-10-19 6:19 Honza Macháček
0 siblings, 0 replies; 16+ messages in thread
From: Honza Macháček @ 2013-10-19 6:19 UTC (permalink / raw
To: gentoo-commits
commit: 2be8036b0623d27fa5356de6a8e79ff97e7a9e0e
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Sat Oct 19 06:18:33 2013 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Sat Oct 19 06:18:33 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=2be8036b
sci-chemistry/nwchem updated to 6.3 revision 2. The source directory name shortened to fit under the length restrictions in the makefiles. Arranged for the TeX fonts creation in the sandbox.
Package-Manager: portage-2.2.7
---
sci-chemistry/nwchem/ChangeLog | 8 ++
sci-chemistry/nwchem/nwchem-6.3-r2.ebuild | 157 ++++++++++++++++++++++++++++++
2 files changed, 165 insertions(+)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index 1f80267..d710a50 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,14 @@
# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.3-r2 (19 Oct 2013)
+
+ 19 Oct 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
+ +nwchem-6.3-r2.ebuild:
+ Updated to 6.3 revision 2. The source directory name shortened to fit under
+ the length restrictions in the makefiles. Arranged for the TeX fonts creation
+ in the sandbox.
+
*nwchem-6.3-r1 (23 Jul 2013)
23 Jul 2013; Honza Macháček <Hloupy.Honza@centrum.cz> -nwchem-6.3.ebuild,
diff --git a/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild b/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild
new file mode 100644
index 0000000..8a8e3d4
--- /dev/null
+++ b/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild
@@ -0,0 +1,157 @@
+# 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="2013-10-17"
+
+DESCRIPTION="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-${PV}.revision${PR#r}-src.${DATE}.tar.gz"
+
+LICENSE="ECL-2.0"
+SLOT="0"
+KEYWORDS="~x86 ~amd64"
+IUSE="mpi doc examples nwchem-tests python"
+
+REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
+
+RDEPEND="
+ sys-fs/sysfsutils
+ python? ( ${PYTHON_DEPS} )"
+DEPEND="${RDEPEND}
+ app-shells/tcsh
+ mpi? ( virtual/mpi[fortran] )
+ doc? (
+ dev-texlive/texlive-latex
+ dev-tex/latex2html )"
+
+LONG_S="${WORKDIR}/${P}.revision${PR#r}-src.${DATE}"
+S="${WORKDIR}/${PN}"
+
+pkg_setup() {
+ fortran-2_pkg_setup
+ use python && python-single-r1_pkg_setup
+}
+
+src_unpack() {
+ unpack "${A}"
+ mv "${LONG_S}" "${S}"
+}
+
+src_prepare() {
+ epatch \
+ "${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-r1-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 --python2 |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 "${S}"/doc
+ VARTEXFONTS="${T}/fonts"
+ 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 web
+
+}
+
+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
+}
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2013-06-16 15:53 Justin Lecher
0 siblings, 0 replies; 16+ messages in thread
From: Justin Lecher @ 2013-06-16 15:53 UTC (permalink / raw
To: gentoo-commits
commit: 5a271b3db8d5d033b9e3a725cca02d5bfa2fa42f
Author: Justin Lecher <jlec <AT> gentoo <DOT> org>
AuthorDate: Sun Jun 16 14:29:57 2013 +0000
Commit: Justin Lecher <jlec <AT> gentoo <DOT> org>
CommitDate: Sun Jun 16 14:29:57 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=5a271b3d
sci-chemistry/nwchem: Drop old; drop virtual/fortran as the eclass depends on it
Package-Manager: portage-2.2.0_alpha180
---
sci-chemistry/nwchem/ChangeLog | 4 +
sci-chemistry/nwchem/nwchem-6.1.1.ebuild | 126 -------------------------------
sci-chemistry/nwchem/nwchem-6.3.ebuild | 10 ++-
3 files changed, 10 insertions(+), 130 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index a93271c..01bbf79 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,10 @@
# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+ 16 Jun 2013; Justin Lecher <jlec@gentoo.org> -nwchem-6.1.1.ebuild,
+ nwchem-6.3.ebuild:
+ Drop old; drop virtual/fortran as the eclass depends on it
+
04 Jun 2013; Justin Lecher <jlec@gentoo.org> nwchem-6.3.ebuild:
Fix for correct usage of new python eclasses
diff --git a/sci-chemistry/nwchem/nwchem-6.1.1.ebuild b/sci-chemistry/nwchem/nwchem-6.1.1.ebuild
deleted file mode 100644
index a019608..0000000
--- a/sci-chemistry/nwchem/nwchem-6.1.1.ebuild
+++ /dev/null
@@ -1,126 +0,0 @@
-# Copyright 1999-2013 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-
-EAPI=5
-
-inherit eutils fortran-2 multilib python toolchain-funcs
-
-DATE="2012-06-27"
-
-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 examples nwchem-tests python"
-
-RDEPEND="sys-fs/sysfsutils"
-DEPEND="${RDEPEND}
- virtual/fortran
- mpi? ( virtual/mpi[fortran] )"
-
-S="${WORKDIR}/${P}-src"
-
-pkg_setup() {
- fortran-2_pkg_setup
- use python && python_set_active_version 2 && python_pkg_setup
-}
-
-src_prepare() {
- epatch \
- "${FILESDIR}"/nwchem-${PV}-makefile.patch \
- "${FILESDIR}"/nwchem-${PV}-nwchemrc.patch \
- "${FILESDIR}"/nwchem-${PV}-adjust-dir-length.patch
- use python && "${FILESDIR}"/nwchem-${PV}-python_makefile.patch
-
- sed \
- -e "s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${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"
-}
-
-src_install() {
- dobin bin/${NWCHEM_TARGET}/nwchem
-
- insinto /usr/share/NWChem/basis/
- doins -r src/basis/libraries src/data
- insinto /usr/share/NWChem/nwpw
- doins -r src/nwpw/libraryps
-
- insinto /etc
- doins nwchemrc
-
- use examples && \
- insinto /usr/share/NWChem/ && \
- doins -r examples
-
- use nwchem-tests \
- insinto /usr/share/NWChem \
- doins -r QA/tests
-}
-
-pkg_postinst() {
- echo
- elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc"
- elog "or copy it in order to tell NWChem the right position of the"
- elog "basis library and other necessary data."
- echo
-}
diff --git a/sci-chemistry/nwchem/nwchem-6.3.ebuild b/sci-chemistry/nwchem/nwchem-6.3.ebuild
index 69748f2..4395d15 100644
--- a/sci-chemistry/nwchem/nwchem-6.3.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.3.ebuild
@@ -5,11 +5,12 @@
EAPI=5
PYTHON_COMPAT=( python{2_6,2_7} )
+
inherit eutils fortran-2 multilib python-single-r1 toolchain-funcs
DATE="2013-05-17"
-DESCRIPTION="NWChem: Delivering High-Performance Computational Chemistry to Science"
+DESCRIPTION="Delivering High-Performance Computational Chemistry to Science"
HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page"
SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV}-src.${DATE}.tar.gz"
@@ -20,13 +21,14 @@ IUSE="mpi doc examples nwchem-tests python"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
-RDEPEND="sys-fs/sysfsutils
+RDEPEND="
+ sys-fs/sysfsutils
python? ( ${PYTHON_DEPS} )"
DEPEND="${RDEPEND}
- virtual/fortran
app-shells/tcsh
mpi? ( virtual/mpi[fortran] )
- doc? ( dev-texlive/texlive-latex
+ doc? (
+ dev-texlive/texlive-latex
dev-tex/latex2html )"
S="${WORKDIR}/${P}-src.${DATE}"
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2013-06-04 11:59 Justin Lecher
0 siblings, 0 replies; 16+ messages in thread
From: Justin Lecher @ 2013-06-04 11:59 UTC (permalink / raw
To: gentoo-commits
commit: eabe0b021e6f0cc9cf681987f546a3f020b5bc85
Author: Justin Lecher <jlec <AT> gentoo <DOT> org>
AuthorDate: Tue Jun 4 11:51:41 2013 +0000
Commit: Justin Lecher <jlec <AT> gentoo <DOT> org>
CommitDate: Tue Jun 4 11:51:41 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=eabe0b02
sci-chemistry/nwchem: Fix for correct usage of new python eclasses
Package-Manager: portage-2.2.0_alpha177
RepoMan-Options: --force
---
sci-chemistry/nwchem/ChangeLog | 3 +++
sci-chemistry/nwchem/nwchem-6.3.ebuild | 2 ++
2 files changed, 5 insertions(+)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index 687c7c7..a93271c 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,9 @@
# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+ 04 Jun 2013; Justin Lecher <jlec@gentoo.org> nwchem-6.3.ebuild:
+ Fix for correct usage of new python eclasses
+
*nwchem-6.3 (30 May 2013)
30 May 2013; Honza Macháček <Hloupy.Honza@centrum.cz> +nwchem-6.3.ebuild,
diff --git a/sci-chemistry/nwchem/nwchem-6.3.ebuild b/sci-chemistry/nwchem/nwchem-6.3.ebuild
index 380de67..69748f2 100644
--- a/sci-chemistry/nwchem/nwchem-6.3.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.3.ebuild
@@ -18,6 +18,8 @@ SLOT="0"
KEYWORDS="~x86 ~amd64"
IUSE="mpi doc examples nwchem-tests python"
+REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
+
RDEPEND="sys-fs/sysfsutils
python? ( ${PYTHON_DEPS} )"
DEPEND="${RDEPEND}
^ permalink raw reply related [flat|nested] 16+ messages in thread* [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
@ 2013-03-14 2:32 Francois Bissey
0 siblings, 0 replies; 16+ messages in thread
From: Francois Bissey @ 2013-03-14 2:32 UTC (permalink / raw
To: gentoo-commits
commit: ceb0ec3fa58ed8cfd6ae692e5645afc2588ea293
Author: François Bissey <francois.bissey <AT> canterbury <DOT> ac <DOT> nz>
AuthorDate: Thu Mar 14 02:31:53 2013 +0000
Commit: Francois Bissey <f.r.bissey <AT> massey <DOT> ac <DOT> nz>
CommitDate: Thu Mar 14 02:31:53 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=ceb0ec3f
Improving mpi linking. It will now work with openmpi as well.
---
sci-chemistry/nwchem/ChangeLog | 4 ++++
sci-chemistry/nwchem/nwchem-6.1.1.ebuild | 2 +-
2 files changed, 5 insertions(+), 1 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index 887149c..b6b85fc 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,10 @@
# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+ 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.
+
03 Mar 2013; Justin Lecher <jlec@gentoo.org> nwchem-6.1.1.ebuild,
metadata.xml:
Move to EAPI=5 and clean ebuild syntax style
diff --git a/sci-chemistry/nwchem/nwchem-6.1.1.ebuild b/sci-chemistry/nwchem/nwchem-6.1.1.ebuild
index 1ebb02c..a019608 100644
--- a/sci-chemistry/nwchem/nwchem-6.1.1.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.1.1.ebuild
@@ -62,7 +62,7 @@ src_compile() {
export MPI_LOC=/usr
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/$(get_libdir)
- export LIBMPI="-lfmpich -lmpich -lpthread" # fix mpi linking!
+ export LIBMPI="$(mpif90 -showme:link)"
fi
if [ "$ARCH" = "amd64" ]; then
export NWCHEM_TARGET=LINUX64
^ permalink raw reply related [flat|nested] 16+ messages in thread
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2017-02-25 19:18 Justin Lecher
2016-03-23 20:41 Alexey Shvetsov
2015-03-02 12:20 Honza Macháček
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2015-01-05 16:18 Honza Macháček
2014-12-17 13:44 Honza Macháček
2014-12-09 17:45 Honza Macháček
2014-11-12 15:51 Honza Macháček
2014-09-16 17:01 Christoph Junghans
2014-08-19 21:51 Christoph Junghans
2013-10-19 9:36 Honza Macháček
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2013-06-16 15:53 Justin Lecher
2013-06-04 11:59 Justin Lecher
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