mirror of
https://github.com/gentoo-mirror/gentoo.git
synced 2026-09-23 16:49:10 -07:00
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.20.1
This commit is contained in:
Nicolas Bock
@@ -2,6 +2,7 @@ DIST lammps-10Aug15.tar.gz 87890369 SHA256 450a765f94b70a6f38637854f1d7496dca98d
|
||||
DIST lammps-10Feb15.tar.gz 62912048 SHA256 59373e9b5592f7b697a144bbce1fb742726e03536b7bb355dac7a9e013ddf9b8 SHA512 a7804377a23f03f338bdaf443439dffcdc52293b4c45e6369b340a1107510fed0b8a198e3b5afcff2e04e109985b52ee62e7b28276697bae37ac6f783d1ab9f2 WHIRLPOOL 09f29cadf8b072d388abe45ec219341d2a14a6c9cc9e4010a0f7945e930e9984738f7837748d117ab95ca76ce0c8d9160fe88dcec17e8d21b81f385dec8f7005
|
||||
DIST lammps-11Sep15.tar.gz 87274144 SHA256 79a40bc395a9052345cf1c7caa8da69f6ec0603e0be09503b060c51672a9734f SHA512 a478470d6e90c870dad606649009c085451d3890632dfc05a84890ff9d69e8465eff52d4853b4dc4a82ebcb15074c8f2fd07bbde132404a01c1c5df0867ee3f2 WHIRLPOOL 21225df1baadd02dbdc9f0b7aea6a2323ac1a1ac177453b67d5387b87a711e505395d17efada9ca5d079d919842da69c6d41d9a3a6ec6375d8526c3ed32f8ad3
|
||||
DIST lammps-15May15.tar.gz 63835027 SHA256 0233ea98c7d77d31bd0a538bb674c0ee8f000f1d0ee1b8c049072873192aa228 SHA512 a23c16b98117590b15ca7662b878fb2f76ec41399c329c98deb48e28a0ffce293443269513a96c2503389894b598787b19dadc210d4b4dbc6a7432caf633e7d1 WHIRLPOOL 4c4edfd772bbf534e42fc43e1feaf3b8f76e74c58ec1e985e3c29ee0d8e64aa8c501b8e45e078643409c320a1d834b0d5eb699e7d1ec29df06be0126d12492f1
|
||||
DIST lammps-20Nov15.tar.gz 90227651 SHA256 7c392c848e73335226b2fef6bb8034b1152f91862d955a3bae00502bf9d8e8fe SHA512 4bff70e45fb30be10a33b4c6c60b73cceddf8d42588b0630b4802f1e61dea3c237c01c3667585ad210ef2cdb811491b1b8495718a90bb57853c58245e29d1fe4 WHIRLPOOL a01f54911a5edb666ef5af5302cf60d61d58d20f2112578e4d7bd16787b2bf59da09e9fe7ffa021fb6a97db40b23301ed77010f48a05e5471742c0e71413b7e1
|
||||
DIST lammps-22Oct15.tar.gz 87938562 SHA256 8376b52e8eef4d1c3628c15ff358ecf74303e308566f41fd055701f6af3b6484 SHA512 cbe61420cccd11cd444423214802dfd2d1b2b1b28511a53dbf22e993fa3592404e8dda29fcb7bcd4e6e2d1e2251ddc6f020d48bafa66c8fceaa27d4af2e21640 WHIRLPOOL 11d09b18ff742d6ac4fcb400df93d7ac29144ee554f7241e58da80d039a99ef23b4b81709170ed12215693de97b6b48c9a6967d7d0539fd7f2f172a1e0a83661
|
||||
DIST lammps-23Oct15.tar.gz 87933918 SHA256 3500cdeb22344c7f3a040834a232d6c5ddb9f601820794441fcc24dadedc49b6 SHA512 a26d214b3e7c47d63cf00a364753a829d1c8f0cf4f8b73e829a4463650303d6905b6c942df5890387413b44496c8615b286296b34df9181e54806bb2f361b39a WHIRLPOOL 9a2d6e8fb57f1af2969345d9b250ed1244d2e40c97d5e2994c0ef6225ca265b490809848faa7cdc29a3eaa7c51a6223320039863f6c382a1a51da6f474e52088
|
||||
DIST lammps-24Sep15.tar.gz 87307191 SHA256 e03cdeb2b3b6107d98969febea26575c85590603ab4f79d26efc46bac6d6cc60 SHA512 356dd556f845cec456865062375120c0898cef1870617d80b31b0e8e964585140120b21f891cd9b40ecde7aaf43beb34d7b15396830e08273624a9b14da551e4 WHIRLPOOL 667b8aaf927d268c569a192c835b7dbdc80a0f25abb1f2c96007517ea218a69b2816dde4ebe28ca82974d01472c0e1126b67e89a19fb3ef49e4020f3d9c69fba
|
||||
|
||||
213
sci-physics/lammps/lammps-20151120.ebuild
Normal file
213
sci-physics/lammps/lammps-20151120.ebuild
Normal file
@@ -0,0 +1,213 @@
|
||||
# Copyright 1999-2015 Gentoo Foundation
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
# $Id$
|
||||
|
||||
EAPI=5
|
||||
|
||||
PYTHON_COMPAT=( python{2_7,3_3,3_4} )
|
||||
|
||||
inherit eutils flag-o-matic fortran-2 multilib python-r1
|
||||
|
||||
convert_month() {
|
||||
local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
|
||||
echo ${months[${1#0}]}
|
||||
}
|
||||
|
||||
MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2}
|
||||
|
||||
DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
|
||||
HOMEPAGE="http://lammps.sandia.gov/"
|
||||
SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz"
|
||||
|
||||
LICENSE="GPL-2"
|
||||
SLOT="0"
|
||||
KEYWORDS="~amd64 ~x86"
|
||||
IUSE="doc examples gzip lammps-memalign mpi python static-libs"
|
||||
|
||||
DEPEND="
|
||||
mpi? (
|
||||
virtual/blas
|
||||
virtual/lapack
|
||||
virtual/mpi
|
||||
)
|
||||
gzip? ( app-arch/gzip )
|
||||
sci-libs/voro++
|
||||
python? ( ${PYTHON_DEPS} )
|
||||
"
|
||||
RDEPEND="${DEPEND}"
|
||||
|
||||
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
|
||||
|
||||
S="${WORKDIR}/${MY_P}"
|
||||
|
||||
lmp_emake() {
|
||||
local LAMMPS_INCLUDEFLAGS
|
||||
LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
|
||||
LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')"
|
||||
|
||||
# The lammps makefile uses CC to indicate the C++ compiler.
|
||||
emake \
|
||||
ARCHIVE="$(tc-getAR)" \
|
||||
CC="$(usex mpi "mpic++" "$(tc-getCXX)")" \
|
||||
F90="$(usex mpi "mpif90" "$(tc-getFC)")" \
|
||||
LINK="$(usex mpi "mpic++" "$(tc-getCXX)")" \
|
||||
CCFLAGS="${CXXFLAGS}" \
|
||||
F90FLAGS="${FCFLAGS}" \
|
||||
LINKFLAGS="${LDFLAGS}" \
|
||||
LMP_INC="${LAMMPS_INCLUDEFLAGS}" \
|
||||
MPI_INC="$(usex mpi "" "-I../STUBS")" \
|
||||
MPI_PATH="$(usex mpi "" "-L../STUBS")" \
|
||||
MPI_LIB="$(usex mpi "" "-lmpi_stubs")" \
|
||||
user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\
|
||||
"$@"
|
||||
}
|
||||
|
||||
lmp_activate_packages() {
|
||||
# Build packages
|
||||
local packages=( yes-asphere yes-body yes-class2 yes-colloid \
|
||||
yes-coreshell yes-dipole yes-fld yes-granular yes-kspace \
|
||||
yes-manybody yes-mc yes-meam yes-misc \
|
||||
$(usex mpi "yes-user-atc" "") \
|
||||
yes-molecule yes-opt yes-peri yes-poems yes-qeq yes-reax \
|
||||
yes-replica yes-rigid yes-shock yes-snap yes-srd \
|
||||
yes-user-eff yes-user-fep \
|
||||
$(usex mpi "yes-user-lb" "") \
|
||||
yes-user-phonon yes-user-sph yes-voronoi yes-xtc )
|
||||
|
||||
for p in ${packages[@]}; do
|
||||
lmp_emake -C src ${p}
|
||||
done
|
||||
}
|
||||
|
||||
lmp_build_packages() {
|
||||
lmp_emake -C lib/meam -j1 -f Makefile.gfortran
|
||||
lmp_emake -C lib/poems -f Makefile.g++
|
||||
lmp_emake -C lib/reax -j1 -f Makefile.gfortran
|
||||
use mpi && lmp_emake -C lib/atc -f Makefile.g++
|
||||
}
|
||||
|
||||
lmp_clean_packages() {
|
||||
lmp_emake -C lib/meam -f Makefile.gfortran clean
|
||||
lmp_emake -C lib/poems -f Makefile.g++ clean
|
||||
lmp_emake -C lib/reax -f Makefile.gfortran clean
|
||||
use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
|
||||
}
|
||||
|
||||
src_prepare() {
|
||||
# Fix inconsistent use of SHFLAGS.
|
||||
sed -i \
|
||||
-e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \
|
||||
-e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \
|
||||
lib/voronoi/Makefile.lammps || die
|
||||
|
||||
# Fix missing .so name.
|
||||
sed -i \
|
||||
-e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
|
||||
src/MAKE/Makefile.serial || die
|
||||
|
||||
# Fix makefile in tools.
|
||||
sed -i \
|
||||
-e 's:g++:$(CXX) $(CXXFLAGS):' \
|
||||
-e 's:gcc:$(CC) $(CCFLAGS):' \
|
||||
-e 's:ifort:$(FC) $(FCFLAGS):' \
|
||||
tools/Makefile || die
|
||||
|
||||
# Patch python.
|
||||
epatch "${FILESDIR}/lammps-python3-r1.patch"
|
||||
epatch "${FILESDIR}/python-shebang.patch"
|
||||
}
|
||||
|
||||
src_compile() {
|
||||
# Fix atc...
|
||||
append-cxxflags -I../../src
|
||||
|
||||
# Acticate packages.
|
||||
elog "Activating lammps packages..."
|
||||
lmp_activate_packages
|
||||
|
||||
# Compile stubs for serial version.
|
||||
use mpi || lmp_emake -C src mpi-stubs
|
||||
|
||||
elog "Building packages..."
|
||||
lmp_build_packages
|
||||
|
||||
if use static-libs; then
|
||||
# Build static library.
|
||||
elog "Building static library..."
|
||||
lmp_emake -C src mode=lib serial
|
||||
fi
|
||||
|
||||
# Clean out packages (that's not done by the build system with the clean
|
||||
# target), so we can rebuild the packages with -fPIC.
|
||||
elog "Cleaning packages..."
|
||||
lmp_clean_packages
|
||||
|
||||
# The build system does not rebuild the packages with -fPIC, adding flag
|
||||
# manually.
|
||||
append-cxxflags -fPIC
|
||||
append-fflags -fPIC
|
||||
|
||||
# Compile stubs for serial version.
|
||||
use mpi || lmp_emake -C src mpi-stubs
|
||||
|
||||
elog "Building packages..."
|
||||
lmp_build_packages
|
||||
|
||||
# Build shared library.
|
||||
elog "Building shared library..."
|
||||
lmp_emake -C src mode=shlib serial
|
||||
|
||||
# Compile main executable. The shared library is always built, and
|
||||
# mode=shexe is simply a way to re-use the object files built in the
|
||||
# "shlib" step when linking the executable. The executable is not actually
|
||||
# using the shared library. If we have built the static library, then we
|
||||
# link that into the executable.
|
||||
elog "Linking executable..."
|
||||
if use static-libs; then
|
||||
lmp_emake -C src mode=exe serial
|
||||
else
|
||||
lmp_emake -C src mode=shexe serial
|
||||
fi
|
||||
|
||||
# Compile tools.
|
||||
elog "Building tools..."
|
||||
lmp_emake -C tools binary2txt chain data2xmovie micelle2d
|
||||
}
|
||||
|
||||
src_install() {
|
||||
use static-libs && newlib.a src/liblammps_serial.a liblammps.a
|
||||
newlib.so src/liblammps_serial.so liblammps.so.0.0.0
|
||||
dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
|
||||
dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
|
||||
newbin src/lmp_serial lmp
|
||||
dobin tools/binary2txt
|
||||
dobin tools/chain
|
||||
dobin tools/data2xmovie
|
||||
dobin tools/micelle2d
|
||||
# Don't forget to add header files of optional packages as they are added
|
||||
# to this ebuild. There may also be .mod files from Fortran based
|
||||
# packages.
|
||||
insinto "/usr/include/${PN}"
|
||||
doins -r src/*.h lib/meam/*.mod
|
||||
|
||||
local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
|
||||
insinto "/${LAMMPS_POTENTIALS}"
|
||||
doins potentials/*
|
||||
echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
|
||||
doenvd 99lammps
|
||||
|
||||
# Install python script.
|
||||
use python && python_foreach_impl python_domodule python/lammps.py
|
||||
|
||||
if use examples; then
|
||||
local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
|
||||
insinto "${LAMMPS_EXAMPLES}"
|
||||
doins -r examples/*
|
||||
fi
|
||||
|
||||
dodoc README
|
||||
if use doc; then
|
||||
dodoc doc/Manual.pdf
|
||||
dohtml -r doc/*
|
||||
fi
|
||||
}
|
||||
Reference in New Issue
Block a user