diff options
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-2022.9999.ebuild | 19 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-2022_beta1-r1.ebuild (renamed from sci-chemistry/gromacs/gromacs-2022_beta1.ebuild) | 19 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-9999.ebuild | 19 |
3 files changed, 27 insertions, 30 deletions
diff --git a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild index 2cbb7ef61eb4..243b51b92590 100644 --- a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild @@ -24,7 +24,7 @@ else http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf ) test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos" fi ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon" @@ -37,7 +37,7 @@ HOMEPAGE="http://www.gromacs.org/" # base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" SLOT="0/${PV}" -IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}" +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}" CDEPEND=" blas? ( virtual/blas ) @@ -46,9 +46,10 @@ CDEPEND=" fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) - lmfit? ( sci-libs/lmfit:= ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi ) + sci-libs/lmfit:= + dev-cpp/muParser:= ${PYTHON_DEPS} !sci-chemistry/gmxapi " @@ -65,7 +66,8 @@ BDEPEND="${CDEPEND} dev-texlive/texlive-latexextra media-gfx/imagemagick )" -RDEPEND="${CDEPEND}" +RDEPEND="${CDEPEND} + <sci-chemistry/dssp-4" REQUIRED_USE=" || ( single-precision double-precision ) @@ -198,15 +200,11 @@ src_configure() { fft_opts=( -DGMX_FFT_LIBRARY=fftpack ) fi - if use lmfit; then - local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL ) - else - local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL ) - fi - mycmakeargs_pre+=( "${fft_opts[@]}" "${lmfit_opts[@]}" + -DGMX_USE_LMFIT=EXTERNAL + -DGMX_USE_MUPARSER=EXTERNAL -DGMX_EXTERNAL_BLAS=$(usex blas) -DGMX_EXTERNAL_LAPACK=$(usex lapack) -DGMX_OPENMP=$(usex openmp) @@ -217,6 +215,7 @@ src_configure() { -DGMX_DEFAULT_SUFFIX=off -DGMX_SIMD="$acce" -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" + -DGMX_DSSP_PROGRAM_PATH="${EPREFIX}/usr/bin/dssp" -DBUILD_TESTING=$(usex test) -DGMX_BUILD_UNITTESTS=$(usex test) -DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}" diff --git a/sci-chemistry/gromacs/gromacs-2022_beta1.ebuild b/sci-chemistry/gromacs/gromacs-2022_beta1-r1.ebuild index 2cbb7ef61eb4..243b51b92590 100644 --- a/sci-chemistry/gromacs/gromacs-2022_beta1.ebuild +++ b/sci-chemistry/gromacs/gromacs-2022_beta1-r1.ebuild @@ -24,7 +24,7 @@ else http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf ) test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos" fi ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon" @@ -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 +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}" +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}" CDEPEND=" blas? ( virtual/blas ) @@ -46,9 +46,10 @@ CDEPEND=" fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) - lmfit? ( sci-libs/lmfit:= ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi ) + sci-libs/lmfit:= + dev-cpp/muParser:= ${PYTHON_DEPS} !sci-chemistry/gmxapi " @@ -65,7 +66,8 @@ BDEPEND="${CDEPEND} dev-texlive/texlive-latexextra media-gfx/imagemagick )" -RDEPEND="${CDEPEND}" +RDEPEND="${CDEPEND} + <sci-chemistry/dssp-4" REQUIRED_USE=" || ( single-precision double-precision ) @@ -198,15 +200,11 @@ src_configure() { fft_opts=( -DGMX_FFT_LIBRARY=fftpack ) fi - if use lmfit; then - local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL ) - else - local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL ) - fi - mycmakeargs_pre+=( "${fft_opts[@]}" "${lmfit_opts[@]}" + -DGMX_USE_LMFIT=EXTERNAL + -DGMX_USE_MUPARSER=EXTERNAL -DGMX_EXTERNAL_BLAS=$(usex blas) -DGMX_EXTERNAL_LAPACK=$(usex lapack) -DGMX_OPENMP=$(usex openmp) @@ -217,6 +215,7 @@ src_configure() { -DGMX_DEFAULT_SUFFIX=off -DGMX_SIMD="$acce" -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" + -DGMX_DSSP_PROGRAM_PATH="${EPREFIX}/usr/bin/dssp" -DBUILD_TESTING=$(usex test) -DGMX_BUILD_UNITTESTS=$(usex test) -DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}" diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild index 2cbb7ef61eb4..243b51b92590 100644 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-9999.ebuild @@ -24,7 +24,7 @@ else http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf ) test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos" fi ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon" @@ -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 +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}" +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}" CDEPEND=" blas? ( virtual/blas ) @@ -46,9 +46,10 @@ CDEPEND=" fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) - lmfit? ( sci-libs/lmfit:= ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi ) + sci-libs/lmfit:= + dev-cpp/muParser:= ${PYTHON_DEPS} !sci-chemistry/gmxapi " @@ -65,7 +66,8 @@ BDEPEND="${CDEPEND} dev-texlive/texlive-latexextra media-gfx/imagemagick )" -RDEPEND="${CDEPEND}" +RDEPEND="${CDEPEND} + <sci-chemistry/dssp-4" REQUIRED_USE=" || ( single-precision double-precision ) @@ -198,15 +200,11 @@ src_configure() { fft_opts=( -DGMX_FFT_LIBRARY=fftpack ) fi - if use lmfit; then - local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL ) - else - local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL ) - fi - mycmakeargs_pre+=( "${fft_opts[@]}" "${lmfit_opts[@]}" + -DGMX_USE_LMFIT=EXTERNAL + -DGMX_USE_MUPARSER=EXTERNAL -DGMX_EXTERNAL_BLAS=$(usex blas) -DGMX_EXTERNAL_LAPACK=$(usex lapack) -DGMX_OPENMP=$(usex openmp) @@ -217,6 +215,7 @@ src_configure() { -DGMX_DEFAULT_SUFFIX=off -DGMX_SIMD="$acce" -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" + -DGMX_DSSP_PROGRAM_PATH="${EPREFIX}/usr/bin/dssp" -DBUILD_TESTING=$(usex test) -DGMX_BUILD_UNITTESTS=$(usex test) -DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}" |