diff options
Diffstat (limited to 'sci-physics')
| -rw-r--r-- | sci-physics/lammps/ChangeLog | 7 | ||||
| -rw-r--r-- | sci-physics/lammps/lammps-20140304.ebuild | 168 |
2 files changed, 174 insertions, 1 deletions
diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog index 1c77386b59e6..5a62a9b98ded 100644 --- a/sci-physics/lammps/ChangeLog +++ b/sci-physics/lammps/ChangeLog @@ -1,6 +1,11 @@ # 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 1.24 2014/03/04 19:51:55 nicolasbock Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.25 2014/03/06 15:29:20 nicolasbock Exp $ + +*lammps-20140304 (06 Mar 2014) + + 06 Mar 2014; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20140304.ebuild: + sci-physics/lammps-20140304: Version bump. 04 Mar 2014; Nicolas Bock <nicolasbock@gentoo.org> -lammps-20140122.ebuild, -lammps-20140129.ebuild: diff --git a/sci-physics/lammps/lammps-20140304.ebuild b/sci-physics/lammps/lammps-20140304.ebuild new file mode 100644 index 000000000000..821b04f79476 --- /dev/null +++ b/sci-physics/lammps/lammps-20140304.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-20140304.ebuild,v 1.1 2014/03/06 15:29:20 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 +} |