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Diffstat (limited to 'sci-physics/lammps/lammps-20180822.ebuild')
-rw-r--r--sci-physics/lammps/lammps-20180822.ebuild129
1 files changed, 129 insertions, 0 deletions
diff --git a/sci-physics/lammps/lammps-20180822.ebuild b/sci-physics/lammps/lammps-20180822.ebuild
new file mode 100644
index 00000000000..dfa18f8327b
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+++ b/sci-physics/lammps/lammps-20180822.ebuild
@@ -0,0 +1,129 @@
+# Copyright 1999-2018 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=6
+
+PYTHON_COMPAT=( python{2_7,3_4,3_5,3_6} )
+
+inherit cmake-utils fortran-2 python-r1
+
+convert_month() {
+ local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
+ echo ${months[${1#0}]}
+}
+
+MY_PV="patch_$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:0:4}"
+MY_P="${PN}-${MY_PV}"
+
+DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
+HOMEPAGE="http://lammps.sandia.gov/"
+SRC_URI="https://github.com/lammps/lammps/archive/${MY_PV}.tar.gz -> ${MY_P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="cuda examples gzip lammps-memalign mpi netcdf python test"
+
+DEPEND="
+ app-arch/gzip
+ media-libs/libpng:0
+ sys-libs/zlib
+ mpi? (
+ virtual/mpi
+ sci-libs/hdf5[mpi]
+ )
+ python? ( ${PYTHON_DEPS} )
+ sci-libs/voro++
+ virtual/blas
+ virtual/lapack
+ sci-libs/fftw:3.0
+ netcdf? ( sci-libs/netcdf )
+ cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
+ dev-cpp/eigen:3
+ "
+RDEPEND="${DEPEND}"
+
+REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
+
+# https://github.com/lammps/lammps/pull/1080
+PATCHES=( "${FILESDIR}/1080.patch" )
+
+S="${WORKDIR}/${MY_P}/cmake"
+
+src_configure() {
+ local mycmakeargs=(
+ -DCMAKE_INSTALL_SYSCONFDIR="${EPREFIX}/etc"
+ -DBUILD_SHARED_LIBS=ON
+ -DBUILD_MPI=$(usex mpi)
+ -DPKG_GPU=$(usex cuda)
+ -DGPU_API=CUDA
+ -DENABLE_TESTING=$(usex test)
+ -DPKG_ASPHERE=ON
+ -DPKG_BODY=ON
+ -DPKG_CLASS2=ON
+ -DPKG_COLLOID=ON
+ -DPKG_COMPRESS=ON
+ -DPKG_CORESHELL=ON
+ -DPKG_DIPOLE=ON
+ -DPKG_GRANULAR=ON
+ -DPKG_KSPACE=ON
+ -DFFT=FFTW3
+ -DPKG_MANYBODY=ON
+ -DPKG_MC=ON
+ -DPKG_MEAM=ON
+ -DPKG_MISC=ON
+ -DPKG_MOLECULE=ON
+ -DPKG_PERI=ON
+ -DPKG_QEQ=ON
+ -DPKG_REAX=ON
+ -DPKG_REPLICA=ON
+ -DPKG_RIGID=ON
+ -DPKG_SHOCK=ON
+ -DPKG_SNAP=ON
+ -DPKG_SRD=ON
+ -DPKG_PYTHON=ON
+ -DPKG_MPIIO=$(usex mpi)
+ -DPKG_VORONOI=ON
+ -DPKG_USER-ATC=ON
+ -DPKG_USER-AWPMD=ON
+ -DPKG_USER-CGDNA=ON
+ -DPKG_USER-CGSDK=ON
+ -DPKG_USER-COLVARS=ON
+ -DPKG_USER-DIFFRACTION=ON
+ -DPKG_USER-DPD=ON
+ -DPKG_USER-DRUDE=ON
+ -DPKG_USER-EFF=ON
+ -DPKG_USER-FEP=ON
+ -DPKG_USER-H5MD=$(usex mpi)
+ -DPKG_USER-LB=$(usex mpi)
+ -DPKG_USER-MANIFOLD=ON
+ -DPKG_USER-MEAMC=ON
+ -DPKG_USER-MGPT=ON
+ -DPKG_USER-MISC=ON
+ -DPKG_USER-MOLFILE=ON
+ -DPKG_USER-NETCDF=$(usex netcdf)
+ -DPKG_USER-PHONON=ON
+ -DPKG_USER-QTB=ON
+ -DPKG_USER-REAXC=ON
+ -DPKG_USER-SMD=ON
+ -DPKG_USER-SMTBQ=ON
+ -DPKG_USER-SPH=ON
+ -DPKG_USER-TALLY=ON
+ )
+ cmake-utils_src_configure
+}
+
+src_install() {
+ cmake-utils_src_install
+
+ # Install python script.
+ use python && python_foreach_impl python_domodule "${S}"/../python/lammps.py
+
+ if use examples; then
+ for d in examples bench; do
+ local LAMMPS_EXAMPLES="/usr/share/${PN}/${d}"
+ insinto "${LAMMPS_EXAMPLES}"
+ doins -r "${S}"/../${d}/*
+ done
+ fi
+}