commit: 5a8b951a99b5d88c68c3bcfff07f8062cfc01055
Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
AuthorDate: Tue Feb 8 12:27:13 2022 +0000
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
CommitDate: Tue Feb 8 12:28:10 2022 +0000
URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=5a8b951a
sci-chemistry/gromacs: there no mdrun_only builds with gromacs 2022
Package-Manager: Portage-3.0.30, Repoman-3.0.3
Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org>
sci-chemistry/gromacs/gromacs-2022.9999.ebuild | 36 +++-----------------------
sci-chemistry/gromacs/gromacs-2022_rc1.ebuild | 32 ++---------------------
sci-chemistry/gromacs/gromacs-9999.ebuild | 36 +++-----------------------
3 files changed, 10 insertions(+), 94 deletions(-)
diff --git a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild
b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild
index 8b7107ecad96..65c3ef90d719 100644
--- a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild
@@ -1,11 +1,11 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=8
CMAKE_MAKEFILE_GENERATOR="ninja"
-PYTHON_COMPAT=( python3_{8,9,10} )
+PYTHON_COMPAT=( python3_{8..10} )
DISTUTILS_USE_SETUPTOOLS=no
DISTUTILS_SINGLE_IMPL=1
@@ -41,7 +41,7 @@ IUSE="blas cuda +custom-cflags +doc build-manual
double-precision +fftw +gmxapi
CDEPEND="
blas? ( virtual/blas )
- cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] )
+ cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] )
opencl? ( virtual/opencl )
fftw? ( sci-libs/fftw:3.0= )
hwloc? ( sys-apps/hwloc:= )
@@ -51,7 +51,6 @@ CDEPEND="
sci-libs/lmfit:=
>=dev-cpp/muParser-2.3:=
${PYTHON_DEPS}
- !sci-chemistry/gmxapi
"
BDEPEND="${CDEPEND}
virtual/pkgconfig
@@ -235,7 +234,7 @@ src_configure() {
use opencl && gpu=( "-DGMX_GPU=OPENCL" )
mycmakeargs=(
${mycmakeargs_pre[@]} ${p}
- -DGMX_MPI=OFF
+ -DGMX_MPI=$(usex mpi)
-DGMX_THREAD_MPI=$(usex threads)
-DGMXAPI=$(usex gmxapi)
-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy)
@@ -248,25 +247,6 @@ src_configure() {
BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure
[[ ${CHOST} != *-darwin* ]] || \
sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/'
"${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die
- use mpi || continue
- einfo "Configuring for ${x} precision with mpi"
- mycmakeargs=(
- ${mycmakeargs_pre[@]} ${p}
- -DGMX_THREAD_MPI=OFF
- -DGMX_MPI=ON
- -DGMX_OPENMM=OFF
- -DGMXAPI=OFF
- "${opencl[@]}"
- "${cuda[@]}"
- -DGMX_BUILD_MDRUN_ONLY=ON
- -DBUILD_SHARED_LIBS=OFF
- -DGMX_BUILD_MANUAL=OFF
- -DGMX_BINARY_SUFFIX="_mpi${suffix}"
- -DGMX_LIBS_SUFFIX="_mpi${suffix}"
- )
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc"
cmake_src_configure
- [[ ${CHOST} != *-darwin* ]] || \
- sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/'
"${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
done
}
@@ -286,10 +266,6 @@ src_compile() {
BUILD_DIR="${WORKDIR}/${P}_${x}"\
cmake_src_compile manual
fi
- use mpi || continue
- einfo "Compiling for ${x} precision with mpi"
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
- cmake_src_compile
done
}
@@ -317,10 +293,6 @@ src_install() {
newdoc "${DISTDIR}/manual-${PV}.pdf"
"${PN}-manual-${PV}.pdf"
fi
fi
-
- use mpi || continue
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
- cmake_src_install
done
if use tng; then
diff --git a/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild
b/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild
index 4077cbb9e4d1..65c3ef90d719 100644
--- a/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild
@@ -41,7 +41,7 @@ IUSE="blas cuda +custom-cflags +doc build-manual
double-precision +fftw +gmxapi
CDEPEND="
blas? ( virtual/blas )
- cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] )
+ cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] )
opencl? ( virtual/opencl )
fftw? ( sci-libs/fftw:3.0= )
hwloc? ( sys-apps/hwloc:= )
@@ -51,7 +51,6 @@ CDEPEND="
sci-libs/lmfit:=
>=dev-cpp/muParser-2.3:=
${PYTHON_DEPS}
- !sci-chemistry/gmxapi
"
BDEPEND="${CDEPEND}
virtual/pkgconfig
@@ -235,7 +234,7 @@ src_configure() {
use opencl && gpu=( "-DGMX_GPU=OPENCL" )
mycmakeargs=(
${mycmakeargs_pre[@]} ${p}
- -DGMX_MPI=OFF
+ -DGMX_MPI=$(usex mpi)
-DGMX_THREAD_MPI=$(usex threads)
-DGMXAPI=$(usex gmxapi)
-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy)
@@ -248,25 +247,6 @@ src_configure() {
BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure
[[ ${CHOST} != *-darwin* ]] || \
sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/'
"${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die
- use mpi || continue
- einfo "Configuring for ${x} precision with mpi"
- mycmakeargs=(
- ${mycmakeargs_pre[@]} ${p}
- -DGMX_THREAD_MPI=OFF
- -DGMX_MPI=ON
- -DGMX_OPENMM=OFF
- -DGMXAPI=OFF
- "${opencl[@]}"
- "${cuda[@]}"
- -DGMX_BUILD_MDRUN_ONLY=ON
- -DBUILD_SHARED_LIBS=OFF
- -DGMX_BUILD_MANUAL=OFF
- -DGMX_BINARY_SUFFIX="_mpi${suffix}"
- -DGMX_LIBS_SUFFIX="_mpi${suffix}"
- )
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc"
cmake_src_configure
- [[ ${CHOST} != *-darwin* ]] || \
- sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/'
"${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
done
}
@@ -286,10 +266,6 @@ src_compile() {
BUILD_DIR="${WORKDIR}/${P}_${x}"\
cmake_src_compile manual
fi
- use mpi || continue
- einfo "Compiling for ${x} precision with mpi"
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
- cmake_src_compile
done
}
@@ -317,10 +293,6 @@ src_install() {
newdoc "${DISTDIR}/manual-${PV}.pdf"
"${PN}-manual-${PV}.pdf"
fi
fi
-
- use mpi || continue
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
- cmake_src_install
done
if use tng; then
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild
b/sci-chemistry/gromacs/gromacs-9999.ebuild
index 8b7107ecad96..65c3ef90d719 100644
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-9999.ebuild
@@ -1,11 +1,11 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=8
CMAKE_MAKEFILE_GENERATOR="ninja"
-PYTHON_COMPAT=( python3_{8,9,10} )
+PYTHON_COMPAT=( python3_{8..10} )
DISTUTILS_USE_SETUPTOOLS=no
DISTUTILS_SINGLE_IMPL=1
@@ -41,7 +41,7 @@ IUSE="blas cuda +custom-cflags +doc build-manual
double-precision +fftw +gmxapi
CDEPEND="
blas? ( virtual/blas )
- cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] )
+ cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] )
opencl? ( virtual/opencl )
fftw? ( sci-libs/fftw:3.0= )
hwloc? ( sys-apps/hwloc:= )
@@ -51,7 +51,6 @@ CDEPEND="
sci-libs/lmfit:=
>=dev-cpp/muParser-2.3:=
${PYTHON_DEPS}
- !sci-chemistry/gmxapi
"
BDEPEND="${CDEPEND}
virtual/pkgconfig
@@ -235,7 +234,7 @@ src_configure() {
use opencl && gpu=( "-DGMX_GPU=OPENCL" )
mycmakeargs=(
${mycmakeargs_pre[@]} ${p}
- -DGMX_MPI=OFF
+ -DGMX_MPI=$(usex mpi)
-DGMX_THREAD_MPI=$(usex threads)
-DGMXAPI=$(usex gmxapi)
-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy)
@@ -248,25 +247,6 @@ src_configure() {
BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure
[[ ${CHOST} != *-darwin* ]] || \
sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/'
"${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die
- use mpi || continue
- einfo "Configuring for ${x} precision with mpi"
- mycmakeargs=(
- ${mycmakeargs_pre[@]} ${p}
- -DGMX_THREAD_MPI=OFF
- -DGMX_MPI=ON
- -DGMX_OPENMM=OFF
- -DGMXAPI=OFF
- "${opencl[@]}"
- "${cuda[@]}"
- -DGMX_BUILD_MDRUN_ONLY=ON
- -DBUILD_SHARED_LIBS=OFF
- -DGMX_BUILD_MANUAL=OFF
- -DGMX_BINARY_SUFFIX="_mpi${suffix}"
- -DGMX_LIBS_SUFFIX="_mpi${suffix}"
- )
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc"
cmake_src_configure
- [[ ${CHOST} != *-darwin* ]] || \
- sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/'
"${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
done
}
@@ -286,10 +266,6 @@ src_compile() {
BUILD_DIR="${WORKDIR}/${P}_${x}"\
cmake_src_compile manual
fi
- use mpi || continue
- einfo "Compiling for ${x} precision with mpi"
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
- cmake_src_compile
done
}
@@ -317,10 +293,6 @@ src_install() {
newdoc "${DISTDIR}/manual-${PV}.pdf"
"${PN}-manual-${PV}.pdf"
fi
fi
-
- use mpi || continue
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
- cmake_src_install
done
if use tng; then
