[gentoo-commits] repo/gentoo:master commit in: sci-chemistry/gromacs/

["Alexey Shvetsov" <alexxy@gentoo.org>]

commit:     c8700266779a240a5138507dde8bb06e3cc9d71b
Author:     Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
AuthorDate: Wed Feb 16 09:39:58 2022 +0000
Commit:     Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
CommitDate: Wed Feb 16 09:54:26 2022 +0000
URL:        https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=c8700266

sci-chemistry/gromacs: Allow to build with clang

Package-Manager: Portage-3.0.30, Repoman-3.0.3
Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org>

 ...macs-2022_rc1.ebuild => gromacs-2022_rc1-r1.ebuild} | 18 +++++++++++++++++-
 sci-chemistry/gromacs/metadata.xml                     |  2 ++
 2 files changed, 19 insertions(+), 1 deletion(-)

diff --git a/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild b/sci-chemistry/gromacs/gromacs-2022_rc1-r1.ebuild
similarity index 93%
rename from sci-chemistry/gromacs/gromacs-2022_rc1.ebuild
rename to sci-chemistry/gromacs/gromacs-2022_rc1-r1.ebuild
index 65c3ef90d719..347a8d4ac57e 100644
--- a/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2022_rc1-r1.ebuild
@@ -37,7 +37,7 @@ HOMEPAGE="http://www.gromacs.org/"
 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
 SLOT="0/${PV}"
-IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="blas clang clang-cuda cuda  +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	blas? ( virtual/blas )
@@ -54,6 +54,7 @@ CDEPEND="
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
+	clang? ( >=sys-devel/clang-6:* )
 	build-manual? (
 		app-doc/doxygen
 		$(python_gen_cond_dep '
@@ -73,6 +74,7 @@ REQUIRED_USE="
 	doc? ( !build-manual )
 	cuda? ( single-precision )
 	cuda? ( !opencl )
+	clang-cuda? ( clang cuda )
 	mkl? ( !blas !fftw !lapack )
 	${PYTHON_REQUIRED_USE}"
 
@@ -114,6 +116,19 @@ src_prepare() {
 
 	xdg_environment_reset #591952
 
+	# we can use clang as default
+	if use clang && ! tc-is-clang ; then
+		export CC=${CHOST}-clang
+		export CXX=${CHOST}-clang++
+	else
+		tc-export CXX CC
+	fi
+	# clang-cuda need to filter mfpmath
+	if use clang-cuda ; then
+		filter-mfpmath sse
+		filter-mfpmath i386
+	fi
+
 	cmake_src_prepare
 
 	use cuda && cuda_src_prepare
@@ -231,6 +246,7 @@ src_configure() {
 		[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
 		local gpu=( "-DGMX_GPU=OFF" )
 		[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
+		[[ ${x} = "float" ]] && use cuda-clang && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" )
 		use opencl && gpu=( "-DGMX_GPU=OPENCL" )
 		mycmakeargs=(
 			${mycmakeargs_pre[@]} ${p}

diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml
index 0b64bbe8abdd..44ddb19d1d9d 100644
--- a/sci-chemistry/gromacs/metadata.xml
+++ b/sci-chemistry/gromacs/metadata.xml
@@ -11,6 +11,8 @@
 	</maintainer>
 	<use>
 		<flag name="build-manual">Build manual instead of downloading it</flag>
+		<flag name="clang">Build gromacs with Clang instead of default compiler</flag>
+		<flag name="clang-cuda">Use clang for cuda units compilation</flag>
 		<flag name="cuda">Enable cuda non-bonded kernels</flag>
 		<flag name="double-precision">More precise calculations at the expense of speed</flag>
 		<flag name="gmxapi">Add support for gmxapi library</flag>