From: "Alexey Shvetsov" <alexxy@gentoo.org>
To: gentoo-commits@lists.gentoo.org
Subject: [gentoo-commits] repo/gentoo:master commit in: sci-chemistry/gromacs/
Date: Mon, 22 Oct 2018 21:29:00 +0000 (UTC) [thread overview]
Message-ID: <1540243719.cd794bcbb79b594e8056e86af835aaac6e14ee2e.alexxy@gentoo> (raw)
commit: cd794bcbb79b594e8056e86af835aaac6e14ee2e
Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
AuthorDate: Mon Oct 22 21:28:06 2018 +0000
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
CommitDate: Mon Oct 22 21:28:39 2018 +0000
URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=cd794bcb
sci-chemistry/gromacs: New beta version
Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org>
Package-Manager: Portage-2.3.51, Repoman-2.3.11
sci-chemistry/gromacs/Manifest | 2 ++
...romacs-9999.ebuild => gromacs-2019.9999.ebuild} | 26 +++++++++++---
...omacs-9999.ebuild => gromacs-2019_beta1.ebuild} | 40 +++++++++++++++-------
sci-chemistry/gromacs/gromacs-9999.ebuild | 26 +++++++++++---
sci-chemistry/gromacs/metadata.xml | 2 ++
5 files changed, 74 insertions(+), 22 deletions(-)
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index 71ac5f61019..eafd2138713 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -1,10 +1,12 @@
DIST gromacs-2016.2.tar.gz 27339623 BLAKE2B c3548f4abdc4c1b09a79a3da99d7ca8060daca7307e4c5b81bd97d54adfb9621fbccf1ea7fd96c3676d6b44c20f9f4cd2168ce131799792512fad3b8b1ac0522 SHA512 f5e74bb8c126823c90d205ac0f0835e61fdd13a4550bc15aa9c972ee9b187f6451cdc90877c17276d2f889d61abb5eaa5ea1b54f7cbf3da67074146c749c1aa6
DIST gromacs-2016.5.tar.gz 27369491 BLAKE2B 4a8bf1ae3e298ac2e26ec476130720dc3ef00db5d999e3a45fdbfd7fbfe7e94fbc86be6ff0f2f23552769c8bc851ce49c73f6fc1ab13f372523279b93e7794d7 SHA512 9cb8ff88871aa5df0967c60ba303c03296c6fa3c215cd01b26259df7753f0014f04222078ab4b84a66a1f709997837134d5c0f74da19b78322e410010c9d9e10
DIST gromacs-2018.3.tar.gz 29915626 BLAKE2B 6e6eeafecdd923a25b4a2a78a8e89f793639b57ffbd63f19d133d8474302f9a381041f138a509dadb42b36e25fe508729e860efb6b0c75cdbf01d924b0a8fd83 SHA512 3c4d6eb3942d7b54d01c94c6f6f5ae706e0f5d4f9901ea11a56fde4df97b1a9112007f2cb13feea0f19f30c89f57ae80ff53a8f5203b8cdff103aa903cd0dc8f
+DIST gromacs-2019-beta1.tar.gz 33549950 BLAKE2B 667246f9a7cb136efca3fbda21aabe5ab0a759aa42896f8a9ddc86fafbfb1906e31fe46688c98477a5841e8fe5708b960c2a26abe754b8d793046734cd509377 SHA512 9f8bec3671f6f7421dc45cab1b5edb8ba8f2ebc34cd19ebd3d5d534be1f84135a112f49733a3f8c79e93ffc2b09c5053ae0dea31e95832a2b98acaee47f7d1af
DIST gromacs-5.0.4.tar.gz 26342095 BLAKE2B 27a2483e23533ad627114c0005fa0d49a311b359c31aed6378bdd768c9dda03c3b19f11d961f0bd3b82a1711737d4b7dce13cad5fc56d058dd0110fe21421ee3 SHA512 bc62b623bf71dcaa948aaf7563a3d3afa973da0702062848a20323db202e862dcee413197dacd1472866ccb40fce7709e283177b1c6c49514064f23e6c46b5ee
DIST gromacs-5.1.3.tar.gz 27095702 BLAKE2B b7fd8fa10e8c4f4368ac551338c59374dc35f85c9fdae5d64eec62929b8f04ea724a084959b3618cd8a151bf3e0a0c84c8f75de953722effca82a4928941ce73 SHA512 9ab26e1b2268f8d567b89b2d99d0b75b937b28edceaec56d17ca3243c76faa31255ffc0c45d762c7c693fe500b00e36ad43b80572d1d7f92dc87f9d2d98c0ba6
DIST regressiontests-2016.2.tar.gz 67095329 BLAKE2B fec8a663845ad67374c8a230d1590fa9e5079460198f41cee3b788aaa1c72e8ec9dcda48bc68a594f15003d11bf6617d46cc1a09c16b7a333587b43904a16ba6 SHA512 e0aceb56d1f38a7e6ab9fdaac5063fd20c5b3a162ffb6eddd0e6dc7dff9b724bfe31363493a9437e9f9d5421a534b375960fcb31e903a4901a0fa94ed8511294
DIST regressiontests-2016.5.tar.gz 67641413 BLAKE2B 4fcd30c198f3acbbabf1104c040d9a686de49536a97dbeb14732bfa0ed3cf37aa61b1b0f45393668985b993d1f1862a8985e416af819cf9793f5964f3e4f43cc SHA512 31764fd99cc4185d61de5d4443ee482c27b13533451a24aa0e4899997ce275a63685424eafacae38b1a3ffd4ce0d5ebe02a90348953b04c104f91376f0edfdff
DIST regressiontests-2018.3.tar.gz 67857855 BLAKE2B acd7a05ae79d1b4eb47d0c68a3fec9ee19f028a5019f39c37a033f48cf6da2a468375180ad6ceca9ac4f685a8bead38550663a47d6427b51f84c32a5c810e5f0 SHA512 57980d49efe6dcc3b3d14b5913a30c68fc1de5b679ef986fec1a149c76f67139b0299c3ee2825451461294fab5f345c7ad4f42e90f8991b81aafe9c369f3ff0b
+DIST regressiontests-2019-beta1.tar.gz 67604794 BLAKE2B 163046e54206d3406d39e6bd9552dcce5a9a05a73e14249bf371d2432d902a3e336c0caa3e0c83353ac4566d91f4f805724f8eb996a831f8d3b712f65b1d1c42 SHA512 eef7eaacf56ba9358bfb0a3e34da4bc00d2a65564da81d144f57ee8a732081882b8e1c96f7006b966455105b834271715273e7590d3d4310209ee0324e7fa585
DIST regressiontests-5.0.4.tar.gz 65193251 BLAKE2B c5e5f23adcc2639fe652bc252533307c7fda44453d506603242968bd8588c7394028b2c3c7a9252f807a050d40e8f78735e904dfe517d3db8ae962051f4826c1 SHA512 747725fa28c1c9525596bdeeb8809e45268e19036c11dac67d043aa1c51748688ca37eb6014eb7e819eb927a8b9ca2631d0ace4cdff8ed491b08c316c530ab65
DIST regressiontests-5.1.3.tar.gz 66994083 BLAKE2B 7009f65ad0138664ac84e57f8bc7cce5d18a59f99943e56b6642583120bfce279e005ac0bacd2db8904ea477a48e2b938c64de46a65fa5d08fce6009d53583c3 SHA512 486e86eb3b75bae822abe82dac4e1098aa13723bd04214021f835a2f0b847303f015a9ececc33aa5ae63d31a2eeae07e512f22464b6c0e26d1286b0781578022
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-2019.9999.ebuild
similarity index 91%
copy from sci-chemistry/gromacs/gromacs-9999.ebuild
copy to sci-chemistry/gromacs/gromacs-2019.9999.ebuild
index d1dccde65eb..8a643e0fb30 100644
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2019.9999.ebuild
@@ -31,7 +31,7 @@ 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="X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}"
CDEPEND="
X? (
@@ -40,10 +40,12 @@ CDEPEND="
x11-libs/libICE
)
blas? ( virtual/blas )
- cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
+ cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )
+ opencl? ( virtual/opencl )
fftw? ( sci-libs/fftw:3.0 )
- hwloc? ( <sys-apps/hwloc-2 )
+ hwloc? ( sys-apps/hwloc )
lapack? ( virtual/lapack )
+ lmfit? ( sci-libs/lmfit )
mkl? ( sci-libs/mkl )
mpi? ( virtual/mpi )
"
@@ -51,6 +53,8 @@ DEPEND="${CDEPEND}
virtual/pkgconfig
doc? (
app-doc/doxygen
+ dev-python/sphinx
+ media-gfx/mscgen
dev-texlive/texlive-latex
dev-texlive/texlive-latexextra
media-gfx/imagemagick
@@ -60,6 +64,7 @@ RDEPEND="${CDEPEND}"
REQUIRED_USE="
|| ( single-precision double-precision )
cuda? ( single-precision )
+ cuda? ( !opencl )
mkl? ( !blas !fftw !lapack )"
DOCS=( AUTHORS README )
@@ -144,8 +149,15 @@ src_configure() {
fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
fi
+ if use lmfit; then
+ local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
+ else
+ local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
+ fi
+
mycmakeargs_pre+=(
"${fft_opts[@]}"
+ "${lmfit_opts[@]}"
-DGMX_X11=$(usex X)
-DGMX_EXTERNAL_BLAS=$(usex blas)
-DGMX_EXTERNAL_LAPACK=$(usex lapack)
@@ -156,7 +168,6 @@ src_configure() {
-DGMX_HWLOC=$(usex hwloc)
-DGMX_DEFAULT_SUFFIX=off
-DGMX_SIMD="$acce"
- -DGMX_LIB_INSTALL_DIR="$(get_libdir)"
-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
-DBUILD_TESTING=$(usex test)
-DGMX_BUILD_UNITTESTS=$(usex test)
@@ -173,11 +184,15 @@ src_configure() {
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
local cuda=( "-DGMX_GPU=OFF" )
[[ ${x} = "float" ]] && use cuda && \
- cuda=( -DGMX_GPU=ON )
+ cuda=( "-DGMX_GPU=ON" )
+ local opencl=( "-DGMX_USE_OPENCL=OFF" )
+ use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" )
mycmakeargs=(
${mycmakeargs_pre[@]} ${p}
-DGMX_MPI=OFF
-DGMX_THREAD_MPI=$(usex threads)
+ -DGMXAPI=$(usex gmxapi)
+ "${opencl[@]}"
"${cuda[@]}"
"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
-DGMX_BINARY_SUFFIX="${suffix}"
@@ -193,6 +208,7 @@ src_configure() {
-DGMX_THREAD_MPI=OFF
-DGMX_MPI=ON ${cuda}
-DGMX_OPENMM=OFF
+ -DGMXAPI=OFF
-DGMX_BUILD_MDRUN_ONLY=ON
-DBUILD_SHARED_LIBS=OFF
-DGMX_BUILD_MANUAL=OFF
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-2019_beta1.ebuild
similarity index 88%
copy from sci-chemistry/gromacs/gromacs-9999.ebuild
copy to sci-chemistry/gromacs/gromacs-2019_beta1.ebuild
index d1dccde65eb..b59d3312f44 100644
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2019_beta1.ebuild
@@ -31,7 +31,7 @@ HOMEPAGE="http://www.gromacs.org/"
# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
SLOT="0/${PV}"
-IUSE="X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}"
CDEPEND="
X? (
@@ -40,10 +40,12 @@ CDEPEND="
x11-libs/libICE
)
blas? ( virtual/blas )
- cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
+ cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )
+ opencl? ( virtual/opencl )
fftw? ( sci-libs/fftw:3.0 )
- hwloc? ( <sys-apps/hwloc-2 )
+ hwloc? ( sys-apps/hwloc )
lapack? ( virtual/lapack )
+ lmfit? ( sci-libs/lmfit )
mkl? ( sci-libs/mkl )
mpi? ( virtual/mpi )
"
@@ -51,6 +53,8 @@ DEPEND="${CDEPEND}
virtual/pkgconfig
doc? (
app-doc/doxygen
+ dev-python/sphinx
+ media-gfx/mscgen
dev-texlive/texlive-latex
dev-texlive/texlive-latexextra
media-gfx/imagemagick
@@ -60,6 +64,7 @@ RDEPEND="${CDEPEND}"
REQUIRED_USE="
|| ( single-precision double-precision )
cuda? ( single-precision )
+ cuda? ( !opencl )
mkl? ( !blas !fftw !lapack )"
DOCS=( AUTHORS README )
@@ -144,8 +149,15 @@ src_configure() {
fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
fi
+ if use lmfit; then
+ local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
+ else
+ local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
+ fi
+
mycmakeargs_pre+=(
"${fft_opts[@]}"
+ "${lmfit_opts[@]}"
-DGMX_X11=$(usex X)
-DGMX_EXTERNAL_BLAS=$(usex blas)
-DGMX_EXTERNAL_LAPACK=$(usex lapack)
@@ -156,7 +168,6 @@ src_configure() {
-DGMX_HWLOC=$(usex hwloc)
-DGMX_DEFAULT_SUFFIX=off
-DGMX_SIMD="$acce"
- -DGMX_LIB_INSTALL_DIR="$(get_libdir)"
-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
-DBUILD_TESTING=$(usex test)
-DGMX_BUILD_UNITTESTS=$(usex test)
@@ -173,11 +184,15 @@ src_configure() {
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
local cuda=( "-DGMX_GPU=OFF" )
[[ ${x} = "float" ]] && use cuda && \
- cuda=( -DGMX_GPU=ON )
+ cuda=( "-DGMX_GPU=ON" )
+ local opencl=( "-DGMX_USE_OPENCL=OFF" )
+ use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" )
mycmakeargs=(
${mycmakeargs_pre[@]} ${p}
-DGMX_MPI=OFF
-DGMX_THREAD_MPI=$(usex threads)
+ -DGMXAPI=$(usex gmxapi)
+ "${opencl[@]}"
"${cuda[@]}"
"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
-DGMX_BINARY_SUFFIX="${suffix}"
@@ -193,6 +208,7 @@ src_configure() {
-DGMX_THREAD_MPI=OFF
-DGMX_MPI=ON ${cuda}
-DGMX_OPENMM=OFF
+ -DGMXAPI=OFF
-DGMX_BUILD_MDRUN_ONLY=ON
-DBUILD_SHARED_LIBS=OFF
-DGMX_BUILD_MANUAL=OFF
@@ -211,10 +227,10 @@ src_compile() {
BUILD_DIR="${WORKDIR}/${P}_${x}"\
cmake-utils_src_compile
# not 100% necessary for rel ebuilds as available from website
- if use doc; then
- BUILD_DIR="${WORKDIR}/${P}_${x}"\
- cmake-utils_src_compile manual
- fi
+ #if use doc; then
+ # BUILD_DIR="${WORKDIR}/${P}_${x}"\
+ # cmake-utils_src_compile manual
+ #fi
use mpi || continue
einfo "Compiling for ${x} precision with mpi"
BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
@@ -233,9 +249,9 @@ src_install() {
for x in ${GMX_DIRS}; do
BUILD_DIR="${WORKDIR}/${P}_${x}" \
cmake-utils_src_install
- if use doc; then
- newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
- fi
+ #if use doc; then
+ # newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
+ #fi
use mpi || continue
BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
cmake-utils_src_install
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild
index d1dccde65eb..8a643e0fb30 100644
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-9999.ebuild
@@ -31,7 +31,7 @@ HOMEPAGE="http://www.gromacs.org/"
# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
SLOT="0/${PV}"
-IUSE="X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}"
CDEPEND="
X? (
@@ -40,10 +40,12 @@ CDEPEND="
x11-libs/libICE
)
blas? ( virtual/blas )
- cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
+ cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )
+ opencl? ( virtual/opencl )
fftw? ( sci-libs/fftw:3.0 )
- hwloc? ( <sys-apps/hwloc-2 )
+ hwloc? ( sys-apps/hwloc )
lapack? ( virtual/lapack )
+ lmfit? ( sci-libs/lmfit )
mkl? ( sci-libs/mkl )
mpi? ( virtual/mpi )
"
@@ -51,6 +53,8 @@ DEPEND="${CDEPEND}
virtual/pkgconfig
doc? (
app-doc/doxygen
+ dev-python/sphinx
+ media-gfx/mscgen
dev-texlive/texlive-latex
dev-texlive/texlive-latexextra
media-gfx/imagemagick
@@ -60,6 +64,7 @@ RDEPEND="${CDEPEND}"
REQUIRED_USE="
|| ( single-precision double-precision )
cuda? ( single-precision )
+ cuda? ( !opencl )
mkl? ( !blas !fftw !lapack )"
DOCS=( AUTHORS README )
@@ -144,8 +149,15 @@ src_configure() {
fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
fi
+ if use lmfit; then
+ local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
+ else
+ local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
+ fi
+
mycmakeargs_pre+=(
"${fft_opts[@]}"
+ "${lmfit_opts[@]}"
-DGMX_X11=$(usex X)
-DGMX_EXTERNAL_BLAS=$(usex blas)
-DGMX_EXTERNAL_LAPACK=$(usex lapack)
@@ -156,7 +168,6 @@ src_configure() {
-DGMX_HWLOC=$(usex hwloc)
-DGMX_DEFAULT_SUFFIX=off
-DGMX_SIMD="$acce"
- -DGMX_LIB_INSTALL_DIR="$(get_libdir)"
-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
-DBUILD_TESTING=$(usex test)
-DGMX_BUILD_UNITTESTS=$(usex test)
@@ -173,11 +184,15 @@ src_configure() {
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
local cuda=( "-DGMX_GPU=OFF" )
[[ ${x} = "float" ]] && use cuda && \
- cuda=( -DGMX_GPU=ON )
+ cuda=( "-DGMX_GPU=ON" )
+ local opencl=( "-DGMX_USE_OPENCL=OFF" )
+ use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" )
mycmakeargs=(
${mycmakeargs_pre[@]} ${p}
-DGMX_MPI=OFF
-DGMX_THREAD_MPI=$(usex threads)
+ -DGMXAPI=$(usex gmxapi)
+ "${opencl[@]}"
"${cuda[@]}"
"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
-DGMX_BINARY_SUFFIX="${suffix}"
@@ -193,6 +208,7 @@ src_configure() {
-DGMX_THREAD_MPI=OFF
-DGMX_MPI=ON ${cuda}
-DGMX_OPENMM=OFF
+ -DGMXAPI=OFF
-DGMX_BUILD_MDRUN_ONLY=ON
-DBUILD_SHARED_LIBS=OFF
-DGMX_BUILD_MANUAL=OFF
diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml
index 844b34dd014..0dcc6a6c4d7 100644
--- a/sci-chemistry/gromacs/metadata.xml
+++ b/sci-chemistry/gromacs/metadata.xml
@@ -22,6 +22,8 @@
<flag name="hwloc">Enable HWLoc lib support</flag>
<flag name="tng">Enable new trajectory format - tng</flag>
<flag name="make-symlinks">Create symbolic links for pre-5.0 binary names</flag>
+ <flag name="lmfit">Use external <pkg>sci-libs/lmfit</pkg></flag>
+ <flag name="gmxapi">Add support for gmxapi library</flag>
<!-- acceleration optimization flags -->
<flag name="offensive">Enable gromacs partly offensive quotes</flag>
<flag name="mkl">Use <pkg>sci-libs/mkl</pkg> for fft, blas, lapack routines</flag>
next reply other threads:[~2018-10-22 21:29 UTC|newest]
Thread overview: 235+ messages / expand[flat|nested] mbox.gz Atom feed top
2018-10-22 21:29 Alexey Shvetsov [this message]
-- strict thread matches above, loose matches on Subject: below --
2025-03-21 10:04 [gentoo-commits] repo/gentoo:master commit in: sci-chemistry/gromacs/ Alexey Shvetsov
2025-03-21 10:03 Alexey Shvetsov
2025-02-24 20:46 Sam James
2025-02-24 19:40 Sam James
2025-02-24 10:13 Alexey Shvetsov
2025-02-24 10:13 Alexey Shvetsov
2025-02-24 10:08 Alexey Shvetsov
2025-02-19 20:07 Michał Górny
2025-02-03 6:36 Alexey Shvetsov
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2023-11-01 7:51 Alexey Shvetsov
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2023-11-01 7:40 Alexey Shvetsov
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2023-07-09 23:02 Sam James
2023-07-09 14:47 Pacho Ramos
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2023-06-29 6:47 Alexey Shvetsov
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2023-02-02 8:48 Alexey Shvetsov
2023-02-02 8:45 Alexey Shvetsov
2023-02-01 19:27 Andreas Sturmlechner
2023-01-30 6:42 Alexey Shvetsov
2023-01-28 19:06 Arthur Zamarin
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2022-12-24 18:15 Christoph Junghans
2022-12-22 16:53 Alexey Shvetsov
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2022-12-20 21:16 Alexey Shvetsov
2022-12-20 21:06 Alexey Shvetsov
2022-12-20 20:51 Alexey Shvetsov
2022-12-20 18:40 Alexey Shvetsov
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2022-12-20 18:25 Alexey Shvetsov
2022-09-15 10:08 Alexey Shvetsov
2022-09-15 10:08 Alexey Shvetsov
2022-07-06 5:18 Arthur Zamarin
2022-07-04 14:11 Alexey Shvetsov
2022-07-04 14:10 Alexey Shvetsov
2022-07-04 13:36 Alexey Shvetsov
2022-07-04 13:34 Alexey Shvetsov
2022-07-04 13:34 Alexey Shvetsov
2022-07-04 13:34 Alexey Shvetsov
2022-07-04 13:31 Alexey Shvetsov
2022-07-04 13:31 Alexey Shvetsov
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2022-02-16 13:04 Alexey Shvetsov
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2021-10-14 6:27 Sam James
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2021-10-06 23:06 Sam James
2021-09-15 18:23 Alexey Shvetsov
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2021-06-02 16:53 Alexey Shvetsov
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2021-05-11 19:24 Sam James
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2021-04-12 20:00 Alexey Shvetsov
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2021-04-03 15:44 Sam James
2021-02-01 12:29 Alexey Shvetsov
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2021-01-12 20:17 Alexey Shvetsov
2021-01-06 15:10 Fabian Groffen
2020-12-03 20:38 Alexey Shvetsov
2020-11-13 2:46 Sam James
[not found] <1605235562.9a7cca483d0f00aa660be677e064d997bb8b81ef.sam@gentoo>
2020-11-13 2:46 ` Sam James
2020-11-12 21:03 Thomas Deutschmann
2020-11-12 21:03 Thomas Deutschmann
2020-11-11 16:39 Alexey Shvetsov
2020-11-11 16:15 Alexey Shvetsov
2020-11-11 10:22 Alexey Shvetsov
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2020-02-28 16:33 Christoph Junghans
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2019-12-25 20:18 Alexey Shvetsov
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2019-08-12 17:58 Michał Górny
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2019-06-09 20:18 Mikle Kolyada
2019-06-05 7:46 Agostino Sarubbo
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2019-06-03 7:12 Alexey Shvetsov
2019-06-03 7:12 Alexey Shvetsov
2019-06-03 6:58 Alexey Shvetsov
2019-05-15 7:48 Alexey Shvetsov
2019-04-19 13:26 Alexey Shvetsov
2019-02-24 17:09 Christoph Junghans
2019-02-18 11:55 Alexey Shvetsov
2019-01-22 11:00 Alexey Shvetsov
2019-01-11 12:00 Andreas Sturmlechner
2019-01-11 12:00 Andreas Sturmlechner
2019-01-11 12:00 Andreas Sturmlechner
2019-01-11 12:00 Andreas Sturmlechner
2018-12-31 18:35 Alexey Shvetsov
2018-12-27 3:16 Christoph Junghans
2018-12-17 12:31 Alexey Shvetsov
2018-11-26 18:51 Mikle Kolyada
2018-11-12 15:54 Alexey Shvetsov
2018-10-27 23:05 Andreas Sturmlechner
2018-10-27 19:47 Mikle Kolyada
2018-10-24 1:43 Christoph Junghans
2018-10-22 16:32 Alexey Shvetsov
2018-10-22 16:32 Alexey Shvetsov
2018-08-23 14:43 Alexey Shvetsov
2018-06-25 19:53 Christoph Junghans
2018-06-14 12:37 Alexey Shvetsov
2018-06-06 20:16 Alexey Shvetsov
2018-02-18 15:13 Alexey Shvetsov
2018-01-19 19:20 Christoph Junghans
2017-12-31 18:26 Christoph Junghans
2017-09-15 15:59 Christoph Junghans
2017-07-30 10:04 Michał Górny
2017-03-14 20:30 Christoph Junghans
2017-03-02 10:47 Agostino Sarubbo
2017-02-27 8:59 Michael Weber
2017-02-27 8:24 Agostino Sarubbo
2017-02-07 20:07 Christoph Junghans
2016-11-14 2:01 Christoph Junghans
2016-11-05 19:09 Christoph Junghans
2016-09-03 19:21 Christoph Junghans
2016-08-25 15:51 Christoph Junghans
2016-08-23 23:51 Christoph Junghans
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2016-07-11 18:37 Alexey Shvetsov
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2016-07-11 18:37 Alexey Shvetsov
2015-11-09 16:15 Alexey Shvetsov
2015-10-14 17:19 Alexey Shvetsov
2015-08-20 23:27 Christoph Junghans
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