commit:     1ff60456aa75b7d92b48e863455549e44057e9d0
Author:     Andrew Savchenko <bircoph <AT> gentoo <DOT> org>
AuthorDate: Fri Jan 13 16:02:08 2017 +0000
Commit:     Andrew Savchenko <bircoph <AT> gentoo <DOT> org>
CommitDate: Fri Jan 13 16:02:52 2017 +0000
URL:        https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=1ff60456

sci-physics/lammps: version bump

Tested with some real wpi jobs, works fine.

Package-Manager: Portage-2.3.3, Repoman-2.3.1
Signed-off-by: Andrew Savchenko <bircoph <AT> gentoo.org>

 sci-physics/lammps/Manifest               |   1 +
 sci-physics/lammps/lammps-20170109.ebuild | 221 ++++++++++++++++++++++++++++++
 2 files changed, 222 insertions(+)

diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 4b79771..2ae0aa9 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -16,3 +16,4 @@ DIST lammps-7Apr16.tar.gz 88791123 SHA256 
f87c11cbbdbbb64a337e0608ae0fde11f77d9b
 DIST lammps-7Dec15.tar.gz 82168656 SHA256 
7fa1bb1089437c0f38f8c6920286e2f8424e6449956b4d570da2954f507af1e7 SHA512 
13078e7614402efc310a178506134409b40fb2768c4d7ee1cfa6992b247ef25169288ec99d4314b1a98125037d7c1c954bd114abc6ac41c58f60506358d150e2
 WHIRLPOOL 
f9ba52c0c93ea6950b2ee7e0f5e15ebef6ea50f647d23cb2f9a1caf523d3dfb8d52adbdf8f8840eebd7f79fc59ab294310b7bf7109b27c6b7e9d6e7d2f18b7ee
 DIST lammps-8Dec15.tar.gz 90700099 SHA256 
1782a856dcba1696e6e921d891f259e525de750d7cf39ce9457a1992ee4db91f SHA512 
0382683a363975bd27cc1722932cd5b8eda9933bc9c676af135d7e4d784acd93cf60b2b47a19dbb9e4a05e5cf2fbf6ccc2c2a914c39e92e87009e23ead2eb497
 WHIRLPOOL 
dca88d8d55e96c20702856b2074d631ef8f6a0f6209672e612778209ad188c800a673e09605033851349b400241b1f7c8e5e05bad49519838abfe5fe44467c43
 DIST lammps-9Dec15.tar.gz 82374079 SHA256 
36f918174826a80f54e65779ec939e185e81c71f747cb1524e43c58b1869491a SHA512 
a35ef5b3ee99162b96ce1a6d6cc3b0dc18bab7f693b824fc7ad52a7477234ed45c3081c399155725f1ebc3bd1bed312176f08d3fc807e7099d4b41b8f75fd11c
 WHIRLPOOL 
045d817e6a2c74fa2f4a5eb337328d6d9183fcedca44a1e608c59bd83fd4086763ff4d6ebed3715ba23cbde04f1233ef3e4a8e3e964ff3af3744c70580b51d0b
+DIST lammps-9Jan17.tar.gz 109694893 SHA256 
bd3695886e43c5670293efc08ce02c5cd2332d6feb57b4023a6e7b7371a90395 SHA512 
ea7c61bc9607ff0e4c0af5c1a668d400841dfc11c6d6aacc6131a48a5a0d11cb6857303626b583d5119e5257b5b338853c5afafcc3870bb30d5743ff5648348c
 WHIRLPOOL 
4678b60f0966102dfb988e289493a94aa2639ad7a1725c981fdb3be15dc7a0c22a81d6d3fe4371188cb82fab25fb4aa4ac7f8c0e9ed1eb2f8983b27f6349fa37

diff --git a/sci-physics/lammps/lammps-20170109.ebuild 
b/sci-physics/lammps/lammps-20170109.ebuild
new file mode 100644
index 00000000..a70e927
--- /dev/null
+++ b/sci-physics/lammps/lammps-20170109.ebuild
@@ -0,0 +1,221 @@
+# Copyright 1999-2017 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Id$
+
+EAPI=6
+
+PYTHON_COMPAT=( python{2_7,3_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"
+
+# blas/lapack is needed by the ATC package which is only built with MPI.
+DEPEND="
+       gzip? ( app-arch/gzip )
+       mpi? (
+               virtual/mpi
+       )
+       python? ( ${PYTHON_DEPS} )
+       sci-libs/voro++
+       virtual/blas
+       virtual/lapack
+       "
+RDEPEND="${DEPEND}"
+
+REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
+
+S="${WORKDIR}/${MY_P}"
+
+PATCHES=(
+       "${FILESDIR}/fm_exp.patch"
+)
+
+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) $(FCFLAGS):' \
+               tools/Makefile || die
+
+       eapply "${PATCHES[@]}"
+       eapply_user
+}
+
+src_compile() {
+       # Fix atc...
+       append-cxxflags -I../../src
+
+       # Acticate packages.
+       elog "Activating lammps packages..."
+       lmp_activate_packages
+
+       # STUBS/mpi.c is using '#include <mpi.h>' now instead of '#include
+       # "mpi.h"' which requires an additional '-I.'.
+       append-cxxflags -I.
+
+       # 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
+}

Reply via email to