sci-physics/lammps: Version bump

Package-Manager: portage-2.2.18/cvs/Linux x86_64
Manifest-Sign-Key: 0xAC91CA52

diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
index 9e8390a7a218d82b37db4534e884f9ff10844abd..4a974a7a879a16e2ef060692341e048dacf50c72 100644 (file)
--- a/sci-physics/lammps/ChangeLog
+++ b/sci-physics/lammps/ChangeLog
@@ -1,6 +1,11 @@
 # ChangeLog for sci-physics/lammps
 # Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.100 2015/04/22 07:01:00 jlec Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.101 2015/04/30 12:48:39 nicolasbock Exp $
+
+*lammps-20150428 (30 Apr 2015)
+
+  30 Apr 2015; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20150428.ebuild:
+  sci-physics/lammps: Version bump
 
   22 Apr 2015; Justin Lecher <jlec@gentoo.org> -lammps-20140628.ebuild,
   -lammps-20141030.ebuild, -lammps-20141209.ebuild, -lammps-20150224.ebuild,

diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 7cb1a792b259a23238c81f85154b8d783ae6f9ce..d8bb5362886bfd2dc99044595e06379146f335f3 100644 (file)
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -1,32 +1,26 @@
 -----BEGIN PGP SIGNED MESSAGE-----
-Hash: SHA512
+Hash: SHA256
 
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 DIST lammps-10Feb15.tar.gz 62912048 SHA256 59373e9b5592f7b697a144bbce1fb742726e03536b7bb355dac7a9e013ddf9b8 SHA512 a7804377a23f03f338bdaf443439dffcdc52293b4c45e6369b340a1107510fed0b8a198e3b5afcff2e04e109985b52ee62e7b28276697bae37ac6f783d1ab9f2 WHIRLPOOL 09f29cadf8b072d388abe45ec219341d2a14a6c9cc9e4010a0f7945e930e9984738f7837748d117ab95ca76ce0c8d9160fe88dcec17e8d21b81f385dec8f7005
 DIST lammps-16Apr15.tar.gz 63842472 SHA256 65aecf6f25a055734ef113890a86ecbf7f8478105238c507e5f9bcbeb657bc99 SHA512 95639145db66e76bd27a865849dc0ad15d3920f7ca9f1fb9a426e457376d0c939c57440e89fa6903d1989ca5e5c6c97d8d283928e1dbf33dd94ba88dbb05a252 WHIRLPOOL 422f6814093f22820cfd8fada1d97735c1a8f0388b34e6bad49e361e411b254ea89e6bf7afa8390c0cba1371a6d038fa84cf93583568c5223e42d95210f13515
 DIST lammps-18Apr15.tar.gz 63883297 SHA256 4ce74978da738383a1d808a37481c3c43d4f8f44d919770b3f2cdd4fcf03345b SHA512 be088ec59b7fe495fff3cdfcc5ccb52d2705eec20deb5c8694a215943786652c9dc22a81ba48324707495c3f56c0c347af964d1952ae077c8db02258cf31387a WHIRLPOOL c90403147cc4eda5b4f581cd1bd18bcc8f45a73b1d0e51dcd64c52fc636116c9d57337b89b5753c86e1bbf386f8a2391a9813a6e32154a819f3e35cfc816b5e2
+DIST lammps-28Apr15.tar.gz 63883556 SHA256 6e7c32690cf8bb5a4fb147bab6029cc1d03594ec7b3ea3833e7dc89acc596d8a SHA512 414c786e8666cddd31a3200baedc76974371280dc219636914dd7863f03e32e11f637a9c184af78d8d4da22afe4cf734b6a0eb32c78d6f53ee95d796a3e080c0 WHIRLPOOL c57a91f9d5e977d26cdb2076b5bbd2f3b5791396c23b5326f16cc609b9646e80c602a492b312b4e5f78d1d638c4a6b66e9a49b1ced02274ad7202821a2884975
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diff --git a/sci-physics/lammps/lammps-20150428.ebuild b/sci-physics/lammps/lammps-20150428.ebuild
new file mode 100644 (file)
index 0000000..3d594a2
--- /dev/null
+++ b/sci-physics/lammps/lammps-20150428.ebuild
@@ -0,0 +1,267 @@
+# Copyright 1999-2015 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/lammps-20150428.ebuild,v 1.1 2015/04/30 12:48:39 nicolasbock Exp $
+
+EAPI=5
+
+PYTHON_COMPAT=( python{2_7,3_3} )
+
+inherit eutils flag-o-matic fortran-2 multilib python-r1
+
+convert_month() {
+       case $1 in
+               01) echo Jan
+                       ;;
+               02) echo Feb
+                       ;;
+               03) echo Mar
+                       ;;
+               04) echo Apr
+                       ;;
+               05) echo May
+                       ;;
+               06) echo Jun
+                       ;;
+               07) echo Jul
+                       ;;
+               08) echo Aug
+                       ;;
+               09) echo Sep
+                       ;;
+               10) echo Oct
+                       ;;
+               11) echo Nov
+                       ;;
+               12) echo Dec
+                       ;;
+               *)  echo unknown
+                       ;;
+       esac
+}
+
+MY_P=${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+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN' '')"
+
+       # The lammps makefile uses CC to indicate the C++ compiler.
+       emake \
+               ARCHIVE=$(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
+       lmp_emake -C src yes-asphere
+       lmp_emake -C src yes-body
+       lmp_emake -C src yes-class2
+       lmp_emake -C src yes-colloid
+       lmp_emake -C src yes-coreshell
+       lmp_emake -C src yes-dipole
+       lmp_emake -C src yes-fld
+       #lmp_emake -C src yes-gpu
+       lmp_emake -C src yes-granular
+       # Need OpenKIM external dependency.
+       #lmp_emake -C src yes-kim
+       # Need Kokkos external dependency.
+       #lmp_emake -C src yes-kokkos
+       lmp_emake -C src yes-kspace
+       lmp_emake -C src yes-manybody
+       lmp_emake -C src yes-mc
+       lmp_emake -C src yes-meam
+       lmp_emake -C src yes-misc
+       lmp_emake -C src yes-molecule
+       #lmp_emake -C src yes-mpiio
+       lmp_emake -C src yes-opt
+       lmp_emake -C src yes-peri
+       lmp_emake -C src yes-poems
+       lmp_emake -C src yes-qeq
+       lmp_emake -C src yes-reax
+       lmp_emake -C src yes-replica
+       lmp_emake -C src yes-rigid
+       lmp_emake -C src yes-shock
+       lmp_emake -C src yes-snap
+       lmp_emake -C src yes-srd
+       lmp_emake -C src yes-voronoi
+       lmp_emake -C src yes-xtc
+
+       if use mpi; then
+               lmp_emake -C src yes-user-atc
+       fi
+       lmp_emake -C src yes-user-eff
+       lmp_emake -C src yes-user-fep
+       use mpi && lmp_emake -C src yes-user-lb
+       lmp_emake -C src yes-user-phonon
+       lmp_emake -C src yes-user-sph
+}
+
+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.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
+}