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authorNicolas Bock <nicolasbock@gentoo.org>2014-02-27 03:47:31 +0000
committerNicolas Bock <nicolasbock@gentoo.org>2014-02-27 03:47:31 +0000
commitd730ba9b1b64f222af557cb8069e95de87916936 (patch)
tree87799a70c8420a40c9b5a68734ed634b0b2a28a3 /sci-physics
parentVersion bump. (diff)
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sci-physics/lammps-20140214-r2: Add Voronoi package.
(Portage version: 2.2.7/cvs/Linux x86_64, signed Manifest commit with key AC91CA52)
Diffstat (limited to 'sci-physics')
-rw-r--r--sci-physics/lammps/ChangeLog8
-rw-r--r--sci-physics/lammps/lammps-20140214-r2.ebuild168
-rw-r--r--sci-physics/lammps/metadata.xml1
3 files changed, 176 insertions, 1 deletions
diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
index 5c7e21fa8849..a546b12325b3 100644
--- a/sci-physics/lammps/ChangeLog
+++ b/sci-physics/lammps/ChangeLog
@@ -1,6 +1,12 @@
# ChangeLog for sci-physics/lammps
# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.19 2014/02/19 22:49:50 nicolasbock Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.20 2014/02/27 03:47:31 nicolasbock Exp $
+
+*lammps-20140214-r2 (27 Feb 2014)
+
+ 27 Feb 2014; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20140214-r2.ebuild,
+ metadata.xml:
+ sci-physics/lammps-20140214-r2: Add Voronoi package.
19 Feb 2014; Nicolas Bock <nicolasbock@gentoo.org> lammps-20140214-r1.ebuild:
sci-physics/lammps-20140214-r1: Fixed some issues: * Fixed file collision of
diff --git a/sci-physics/lammps/lammps-20140214-r2.ebuild b/sci-physics/lammps/lammps-20140214-r2.ebuild
new file mode 100644
index 000000000000..d0e92e78f67b
--- /dev/null
+++ b/sci-physics/lammps/lammps-20140214-r2.ebuild
@@ -0,0 +1,168 @@
+# Copyright 1999-2014 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/lammps-20140214-r2.ebuild,v 1.1 2014/02/27 03:47:31 nicolasbock Exp $
+
+EAPI=5
+
+inherit eutils fortran-2 multilib
+
+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/${MY_P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64"
+IUSE="doc examples gzip lammps-memalign lammps-package-voronoi mpi static-libs"
+
+DEPEND="
+ mpi? ( virtual/mpi )
+ lammps-package-voronoi? ( sci-libs/voro++ )
+ "
+RDEPEND="${DEPEND}"
+
+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') \
+ "$@"
+}
+
+src_prepare() {
+ # Fix inconsistent use of SHFLAGS.
+ sed -i -e 's:$(CCFLAGS):$(CCFLAGS) -fPIC:' src/STUBS/Makefile || die
+ sed -i -e 's:$(F90FLAGS):$(F90FLAGS) -fPIC:' lib/meam/Makefile.gfortran || die
+ sed -i -e 's:$(F90FLAGS):$(F90FLAGS) -fPIC:' lib/reax/Makefile.gfortran || die
+ sed -i \
+ -e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \
+ -e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \
+ src/VORONOI/Makefile.lammps || die
+
+ # Fix missing .so name.
+ sed -i \
+ -e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
+ src/MAKE/Makefile.serial || die
+
+ # Fix makefile in tools.
+ sed -i \
+ -e 's:g++:$(CXX) $(CXXFLAGS):' \
+ -e 's:gcc:$(CC) $(CCFLAGS):' \
+ -e 's:ifort:$(FC) $(FCFLAGS):' \
+ tools/Makefile || die
+}
+
+src_compile() {
+ # Compile stubs for serial version.
+ use mpi || lmp_emake -C src stubs
+
+ # Build packages
+ emake -C src yes-dipole
+ emake -C src yes-kspace
+ emake -C src yes-mc
+ lmp_emake -C src yes-meam
+ lmp_emake -j1 -C lib/meam -f Makefile.gfortran
+ emake -C src yes-reax
+ emake -C src yes-replica
+ lmp_emake -j1 -C lib/reax -f Makefile.gfortran
+ emake -C src yes-rigid
+ emake -C src yes-shock
+ emake -C src yes-xtc
+ use lammps-package-voronoi && emake -C src yes-voronoi
+
+ if use static-libs; then
+ # Build static library.
+ lmp_emake -C src makelib
+ lmp_emake -C src -f Makefile.lib serial
+ fi
+
+ # Build shared library.
+ lmp_emake -C src makeshlib
+ lmp_emake -C src -f Makefile.shlib serial
+
+ # Compile main executable.
+ lmp_emake -C src serial
+
+ # Compile tools.
+ emake -C tools binary2txt
+}
+
+src_install() {
+ use static-libs && newlib.a src/liblammps_serial.a liblammps.a
+ newlib.so src/liblammps_serial.so liblammps.so.0.0.0
+ dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
+ dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
+ newbin src/lmp_serial lmp
+ dobin tools/binary2txt
+ # Don't forget to add header files of optional packages as they are added
+ # to this ebuild. There may also be .mod files from Fortran based
+ # packages.
+ insinto "/usr/include/${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
+
+ 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
+}
diff --git a/sci-physics/lammps/metadata.xml b/sci-physics/lammps/metadata.xml
index 9c421e140c75..35d3c000a437 100644
--- a/sci-physics/lammps/metadata.xml
+++ b/sci-physics/lammps/metadata.xml
@@ -26,6 +26,7 @@
<flag name="lammps-package-meam">modified EAM potential</flag>
<flag name="lammps-package-reax">ReaxFF potential</flag>
<flag name="lammps-package-rigid">rigid bodies</flag>
+ <flag name="lammps-package-voronoi">Voronoi tesselations</flag>
</use>
<herd>sci-physics</herd>
<maintainer>