* [gentoo-commits] dev/dev-zero:master commit in: sci-chemistry/cp2k/
@ 2016-03-17 10:50 Tiziano Müller
0 siblings, 0 replies; 4+ messages in thread
From: Tiziano Müller @ 2016-03-17 10:50 UTC (permalink / raw
To: gentoo-commits
commit: 984ab3fd0c2449a31c3f63eb4518f3b35d122f9b
Author: Tiziano Müller <dev-zero <AT> gentoo <DOT> org>
AuthorDate: Thu Mar 17 10:50:14 2016 +0000
Commit: Tiziano Müller <dev-zero <AT> gentoo <DOT> org>
CommitDate: Thu Mar 17 10:50:14 2016 +0000
URL: https://gitweb.gentoo.org/dev/dev-zero.git/commit/?id=984ab3fd
sci-chemistry/cp2k: initial commit
sci-chemistry/cp2k/Manifest | 1 +
sci-chemistry/cp2k/cp2k-3.0.ebuild | 81 ++++++++++++++++++++++++++++++++++++++
2 files changed, 82 insertions(+)
diff --git a/sci-chemistry/cp2k/Manifest b/sci-chemistry/cp2k/Manifest
new file mode 100644
index 0000000..19a80c6
--- /dev/null
+++ b/sci-chemistry/cp2k/Manifest
@@ -0,0 +1 @@
+DIST cp2k-3.0.tar.bz2 48249778 SHA256 1acfacef643141045b7cbade7006f9b7538476d861eeecd9658c9e468dc61151 SHA512 3a3af3fbfdd9748b0b41f89981d866ab1c64f30ac238b10e17c28e1eb247f349bfb536db6ecdd68151445424d7c467aecc818fe8bcf141f575d1910c46d35a80 WHIRLPOOL 99dcf5ec0f424336fba7ff61d673ff132404081ce2ac18a3bb7feeaaee19d1a7efb9940d1a9ca59e9b42033dd47276c513651e63c6a699c2bba32e1d1ed0714a
diff --git a/sci-chemistry/cp2k/cp2k-3.0.ebuild b/sci-chemistry/cp2k/cp2k-3.0.ebuild
new file mode 100644
index 0000000..1d2218c
--- /dev/null
+++ b/sci-chemistry/cp2k/cp2k-3.0.ebuild
@@ -0,0 +1,81 @@
+# Copyright 1999-2016 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Id$
+
+EAPI=6
+PYTHON_COMPAT=( python{2_6,2_7} )
+
+inherit flag-o-matic fortran-2 toolchain-funcs python-any-r1
+
+FORTRAN_STANDARD=2003
+FORTRAN_NEED_OPENMP=1
+# OpenMP support would be optional
+
+DESCRIPTION="Quantum chemistry and solid state physics software package"
+HOMEPAGE="https://www.cp2k.org/"
+SRC_URI="mirror://sourceforge/${PN}/${P}.tar.bz2"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64"
+IUSE="+fftw openmp"
+
+RDEPEND="virtual/blas
+ fftw? ( sci-libs/fftw:3.0=[fortran,openmp?,threads] )"
+DEPEND="${RDEPEND}
+ virtual/pkgconfig
+ ${PYTHON_DEPS}"
+
+pkg_setup() {
+ python-any-r1_pkg_setup
+ fortran-2_pkg_setup
+}
+
+src_configure() {
+ if use openmp ; then
+ append-fflags -fopenmp
+ append-ldflags -fopenmp
+ fi
+
+ declare -a libs defines
+
+ if use fftw ; then
+ if use openmp ; then
+ libs+=($(pkg-config --libs fftw3))
+ else
+ libs+=($(pkg-config --libs fftw3_omp))
+ fi
+ defines+=(-D__FFTW3)
+ echo ${defines[*]}
+ fi
+
+ cat > arch/custom.gentoo << EOF
+CC = $(tc-getCC)
+# empty CPP var makes it use the compiler directly instead of two-step
+CPP =
+FC = $(tc-getFC)
+LD = $(tc-getFC)
+AR = $(tc-getAR) -r
+CPPFLAGS = ${defines[*]} ${CPPFLAGS}
+FCFLAGS = -ffree-form -ffree-line-length-none ${defines[*]} ${CPPFLAGS} ${FCFLAGS}
+LDFLAGS = ${LDFLAGS}
+LIBS = $(pkg-config --libs lapack) ${libs[*]}
+DATA_DIR = ${EPREFIX}/usr/share/cp2k
+EOF
+}
+
+src_compile() {
+ cd makefiles # using `-C makefiles` does not work, because "reasons"
+ emake ARCH=custom VERSION=gentoo
+}
+
+src_install() {
+ for e in cp2k cp2k_shell ; do
+ newbin exe/custom/$e.gentoo $e
+ done
+
+ insinto /usr/share/cp2k
+ doins -r data/*
+
+ dodoc README
+}
^ permalink raw reply related [flat|nested] 4+ messages in thread
* [gentoo-commits] dev/dev-zero:master commit in: sci-chemistry/cp2k/
@ 2016-03-17 14:45 Tiziano Müller
0 siblings, 0 replies; 4+ messages in thread
From: Tiziano Müller @ 2016-03-17 14:45 UTC (permalink / raw
To: gentoo-commits
commit: eb5d6d5e83c9ce811323f665d72f42c69cc36087
Author: Tiziano Müller <dev-zero <AT> gentoo <DOT> org>
AuthorDate: Thu Mar 17 14:45:31 2016 +0000
Commit: Tiziano Müller <dev-zero <AT> gentoo <DOT> org>
CommitDate: Thu Mar 17 14:45:31 2016 +0000
URL: https://gitweb.gentoo.org/dev/dev-zero.git/commit/?id=eb5d6d5e
sci-chemistry/cp2k: fix some issues with the openmp flag
sci-chemistry/cp2k/cp2k-3.0.ebuild | 9 +++++----
1 file changed, 5 insertions(+), 4 deletions(-)
diff --git a/sci-chemistry/cp2k/cp2k-3.0.ebuild b/sci-chemistry/cp2k/cp2k-3.0.ebuild
index 1d2218c..c589efb 100644
--- a/sci-chemistry/cp2k/cp2k-3.0.ebuild
+++ b/sci-chemistry/cp2k/cp2k-3.0.ebuild
@@ -18,10 +18,11 @@ SRC_URI="mirror://sourceforge/${PN}/${P}.tar.bz2"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64"
-IUSE="+fftw openmp"
+IUSE="+fftw +openmp"
RDEPEND="virtual/blas
- fftw? ( sci-libs/fftw:3.0=[fortran,openmp?,threads] )"
+ fftw? ( openmp? ( sci-libs/fftw:3.0=[fortran,openmp] )
+ !openmp? ( sci-libs/fftw:3.0=[fortran,threads] ) )"
DEPEND="${RDEPEND}
virtual/pkgconfig
${PYTHON_DEPS}"
@@ -41,9 +42,9 @@ src_configure() {
if use fftw ; then
if use openmp ; then
- libs+=($(pkg-config --libs fftw3))
- else
libs+=($(pkg-config --libs fftw3_omp))
+ else
+ libs+=($(pkg-config --libs fftw3_threads))
fi
defines+=(-D__FFTW3)
echo ${defines[*]}
^ permalink raw reply related [flat|nested] 4+ messages in thread
* [gentoo-commits] dev/dev-zero:master commit in: sci-chemistry/cp2k/
@ 2016-04-18 10:33 Tiziano Müller
0 siblings, 0 replies; 4+ messages in thread
From: Tiziano Müller @ 2016-04-18 10:33 UTC (permalink / raw
To: gentoo-commits
commit: 036f87ea3e73231d043fa86b8f04d2bc5f17bb67
Author: Tiziano Müller <dev-zero <AT> gentoo <DOT> org>
AuthorDate: Mon Apr 18 10:33:23 2016 +0000
Commit: Tiziano Müller <dev-zero <AT> gentoo <DOT> org>
CommitDate: Mon Apr 18 10:33:23 2016 +0000
URL: https://gitweb.gentoo.org/dev/dev-zero.git/commit/?id=036f87ea
sci-chemistry/cp2k: support libint/libxc
sci-chemistry/cp2k/cp2k-3.0.ebuild | 35 ++++++++++++++++++++++++-----------
1 file changed, 24 insertions(+), 11 deletions(-)
diff --git a/sci-chemistry/cp2k/cp2k-3.0.ebuild b/sci-chemistry/cp2k/cp2k-3.0.ebuild
index c589efb..b7daf1b 100644
--- a/sci-chemistry/cp2k/cp2k-3.0.ebuild
+++ b/sci-chemistry/cp2k/cp2k-3.0.ebuild
@@ -18,11 +18,13 @@ SRC_URI="mirror://sourceforge/${PN}/${P}.tar.bz2"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64"
-IUSE="+fftw +openmp"
+IUSE="+fftw +libint +libxc +openmp"
RDEPEND="virtual/blas
fftw? ( openmp? ( sci-libs/fftw:3.0=[fortran,openmp] )
- !openmp? ( sci-libs/fftw:3.0=[fortran,threads] ) )"
+ !openmp? ( sci-libs/fftw:3.0=[fortran,threads] ) )
+ libint? ( sci-libs/libint:1 )
+ libxc? ( =sci-libs/libxc-2.2*[fortran] )"
DEPEND="${RDEPEND}
virtual/pkgconfig
${PYTHON_DEPS}"
@@ -33,23 +35,34 @@ pkg_setup() {
}
src_configure() {
+ libs=()
+ pkgs=("lapack")
+
if use openmp ; then
append-fflags -fopenmp
append-ldflags -fopenmp
fi
- declare -a libs defines
-
if use fftw ; then
+ append-cppflags -D__FFTW3
+
if use openmp ; then
- libs+=($(pkg-config --libs fftw3_omp))
+ pkgs+=("fftw3_omp")
else
- libs+=($(pkg-config --libs fftw3_threads))
+ pkgs+=("fftw3_threads")
fi
- defines+=(-D__FFTW3)
- echo ${defines[*]}
fi
+ if use libint ; then
+ append-cppflags -D__LIBINT
+ libs+=("-lint" "-lderiv")
+ fi
+ if use libxc ; then
+ append-cppflags -D__LIBXC2
+ libs+=("-lxc" "-lxcf90")
+ fi
+
+ # /usr/include must be included explicitly to have gfortran look for .mod-files there
cat > arch/custom.gentoo << EOF
CC = $(tc-getCC)
# empty CPP var makes it use the compiler directly instead of two-step
@@ -57,10 +70,10 @@ CPP =
FC = $(tc-getFC)
LD = $(tc-getFC)
AR = $(tc-getAR) -r
-CPPFLAGS = ${defines[*]} ${CPPFLAGS}
-FCFLAGS = -ffree-form -ffree-line-length-none ${defines[*]} ${CPPFLAGS} ${FCFLAGS}
+CPPFLAGS = ${CPPFLAGS} $(pkg-config --cflags ${pkgs[*]})
+FCFLAGS = -ffree-form -ffree-line-length-none ${CPPFLAGS} -I/usr/include $(pkg-config --cflags ${pkgs[*]}) ${FCFLAGS}
LDFLAGS = ${LDFLAGS}
-LIBS = $(pkg-config --libs lapack) ${libs[*]}
+LIBS = $(pkg-config --libs ${pkgs[*]}) ${libs[*]}
DATA_DIR = ${EPREFIX}/usr/share/cp2k
EOF
}
^ permalink raw reply related [flat|nested] 4+ messages in thread
* [gentoo-commits] dev/dev-zero:master commit in: sci-chemistry/cp2k/
@ 2016-04-22 8:40 Tiziano Müller
0 siblings, 0 replies; 4+ messages in thread
From: Tiziano Müller @ 2016-04-22 8:40 UTC (permalink / raw
To: gentoo-commits
commit: c8e6ee71ad4d6e9e6804f56a1e56eab18426284b
Author: Tiziano Müller <dev-zero <AT> gentoo <DOT> org>
AuthorDate: Fri Apr 22 08:40:02 2016 +0000
Commit: Tiziano Müller <dev-zero <AT> gentoo <DOT> org>
CommitDate: Fri Apr 22 08:40:02 2016 +0000
URL: https://gitweb.gentoo.org/dev/dev-zero.git/commit/?id=c8e6ee71
sci-chemistry/cp2k: add mpi support
sci-chemistry/cp2k/cp2k-3.0.ebuild | 36 ++++++++++++++++++++++++++++--------
1 file changed, 28 insertions(+), 8 deletions(-)
diff --git a/sci-chemistry/cp2k/cp2k-3.0.ebuild b/sci-chemistry/cp2k/cp2k-3.0.ebuild
index b7daf1b..8a047fe 100644
--- a/sci-chemistry/cp2k/cp2k-3.0.ebuild
+++ b/sci-chemistry/cp2k/cp2k-3.0.ebuild
@@ -18,13 +18,17 @@ SRC_URI="mirror://sourceforge/${PN}/${P}.tar.bz2"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64"
-IUSE="+fftw +libint +libxc +openmp"
+IUSE="+fftw +libint +libxc +openmp mpi"
RDEPEND="virtual/blas
fftw? ( openmp? ( sci-libs/fftw:3.0=[fortran,openmp] )
!openmp? ( sci-libs/fftw:3.0=[fortran,threads] ) )
libint? ( sci-libs/libint:1 )
- libxc? ( =sci-libs/libxc-2.2*[fortran] )"
+ libxc? ( =sci-libs/libxc-2.2*[fortran] )
+ mpi? (
+ virtual/mpi[fortran]
+ virtual/scalapack
+ )"
DEPEND="${RDEPEND}
virtual/pkgconfig
${PYTHON_DEPS}"
@@ -35,14 +39,22 @@ pkg_setup() {
}
src_configure() {
+ incs=("-I/usr/include")
libs=()
- pkgs=("lapack")
+ pkgs=()
if use openmp ; then
append-fflags -fopenmp
append-ldflags -fopenmp
fi
+ if use mpi ; then
+ append-cppflags -D__parallel -D__SCALAPACK -D__MPI_VERSION=3
+ pkgs+=("scalapack")
+ else
+ pkgs+=("lapack")
+ fi
+
if use fftw ; then
append-cppflags -D__FFTW3
@@ -62,16 +74,24 @@ src_configure() {
libs+=("-lxc" "-lxcf90")
fi
+ CC=$(tc-getCC)
+ FC=$(tc-getFC)
+
+ if use mpi ; then
+ CC=mpicc
+ FC=mpifort
+ fi
+
# /usr/include must be included explicitly to have gfortran look for .mod-files there
cat > arch/custom.gentoo << EOF
-CC = $(tc-getCC)
+CC = ${CC}
# empty CPP var makes it use the compiler directly instead of two-step
CPP =
-FC = $(tc-getFC)
-LD = $(tc-getFC)
+FC = ${FC}
+LD = ${FC}
AR = $(tc-getAR) -r
-CPPFLAGS = ${CPPFLAGS} $(pkg-config --cflags ${pkgs[*]})
-FCFLAGS = -ffree-form -ffree-line-length-none ${CPPFLAGS} -I/usr/include $(pkg-config --cflags ${pkgs[*]}) ${FCFLAGS}
+CPPFLAGS = ${CPPFLAGS} ${incs[*]} $(pkg-config --cflags ${pkgs[*]})
+FCFLAGS = -ffree-form -ffree-line-length-none ${CPPFLAGS} ${incs[*]} $(pkg-config --cflags ${pkgs[*]}) ${FCFLAGS}
LDFLAGS = ${LDFLAGS}
LIBS = $(pkg-config --libs ${pkgs[*]}) ${libs[*]}
DATA_DIR = ${EPREFIX}/usr/share/cp2k
^ permalink raw reply related [flat|nested] 4+ messages in thread
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