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Diffstat (limited to 'sci-physics/lammps/lammps-20130917.ebuild')
-rw-r--r--sci-physics/lammps/lammps-20130917.ebuild115
1 files changed, 115 insertions, 0 deletions
diff --git a/sci-physics/lammps/lammps-20130917.ebuild b/sci-physics/lammps/lammps-20130917.ebuild
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+++ b/sci-physics/lammps/lammps-20130917.ebuild
@@ -0,0 +1,115 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/lammps-20130526.ebuild,v 1.1 2013/06/26 23:53:11 ottxor Exp $
+
+EAPI=5
+
+FORTRAN_NEEDED="package-meam"
+
+inherit eutils fortran-2
+
+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/${MY_P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64"
+IUSE="doc examples gzip lammps-memalign mpi package-dipole package-meam package-rigid"
+
+DEPEND="mpi? ( virtual/mpi )"
+RDEPEND="${DEPEND}"
+
+S="${WORKDIR}/${MY_P}"
+
+lmp_emake() {
+ local LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
+ LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN' '')"
+
+ # Note: 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') \
+ "$@"
+}
+
+src_compile() {
+ # Compile stubs for serial version.
+ use mpi || lmp_emake -C src stubs
+
+ # Build optional packages.
+ if use package-meam; then
+ lmp_emake -C src yes-meam
+ lmp_emake -j1 -C lib/meam -f Makefile.gfortran
+ fi
+ use package-dipole && emake -C src yes-dipole
+ use package-rigid && emake -C src yes-rigid
+
+ # Compile.
+ lmp_emake -C src serial
+}
+
+src_install() {
+ newbin "src/lmp_serial" "lmp"
+
+ local LAMMPS_POTENTIALS="/usr/share/${PF}/potentials"
+ insinto "${LAMMPS_POTENTIALS}"
+ doins potentials/*
+ echo "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS}" > 99lammps
+ doenvd 99lammps
+
+ if use examples; then
+ local LAMMPS_EXAMPLES="/usr/share/${PF}/examples"
+ elog "The examples can be found in ${LAMMPS_EXAMPLES}"
+ insinto "${LAMMPS_EXAMPLES}"
+ doins -r examples/*
+ fi
+
+ dodoc README
+ if use doc; then
+ dodoc doc/Manual.pdf
+ dohtml -r doc/*
+ fi
+}