diff options
| -rw-r--r-- | sci-physics/lammps/Manifest | 1 | ||||
| -rw-r--r-- | sci-physics/lammps/lammps-20180308.ebuild | 131 |
2 files changed, 132 insertions, 0 deletions
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest index 47c93a0d4db4..fd9838b6ba26 100644 --- a/sci-physics/lammps/Manifest +++ b/sci-physics/lammps/Manifest @@ -21,3 +21,4 @@ DIST lammps-9Jan17.tar.gz 109694893 BLAKE2B dc3af18d4a7db43d22bc4d2ed79366f7f1b7 DIST lammps-patch_17Jan2018.tar.gz 91721592 BLAKE2B d606a5fd699f3e7aaa777065532f778e96a5b21b88de3fcce69e79c4931fea233ed1ad68f56120865061623c6e33282b9f23f927a7a9820f8f824a241e5cd823 SHA512 533ada073882e9bfc6431db62c4899005983d9efbbb043bcb50b2b0a7af2b11c411bbcc6523b2ffbd5d46531b24573f4b98a07dc757bacbc2f27bb056d7956ff DIST lammps-patch_1Sep2017.tar.gz 88751184 BLAKE2B 013ba612c67767c0e11b64f0b726a81c534ceb763ac9eba9a94ef9e02166278c28cb5937162b83f783b80fef6471b0e265e45245cc5594eaa2b27ec2d5f972cf SHA512 01b56484d6e9d03c0cdc2f8100f571d6e0a354b08bda7f22176744f2724e566443514e7d8abb0571d4207709155441644d4c6dbcf17ee2a8dc4f10cb6c3e8ac1 DIST lammps-patch_22Feb2018.tar.gz 91869050 BLAKE2B 09d364b489d4402145b879ca40b290a4e33f39b6e5e4183bcccb09001002cb742917c8792f942a8b64bd992cde5c0f8dcd8b76506048f1392d33d1192aa4551d SHA512 8d4ac0f9cdcf4caa10bfb48129eec21cf31f7ce881b4cbd803c20fb638f7e55a1e645d314e172fe70eab473a4976c7f482e8c059e0c4e82527eb9438437ae146 +DIST lammps-patch_8Mar2018.tar.gz 91878683 BLAKE2B a4cf307769b1ac27c9cbe781a70f307d5275d2ccd4f6f77a2a21f00413ffa0af499577207afd23afd95ef6126071e8b779f6c52d50ff7117afb63161613c9f5b SHA512 57885d12e9e0ea9a6735cc2f7a2a8a9314dacbe9eaf5a46cb6d20fd7e2d0e8b0ebb3e24731eb750861973efe4d3cf0cf5a739cc9d51407f26bf3d556243c186f diff --git a/sci-physics/lammps/lammps-20180308.ebuild b/sci-physics/lammps/lammps-20180308.ebuild new file mode 100644 index 000000000000..1f8951205bb4 --- /dev/null +++ b/sci-physics/lammps/lammps-20180308.ebuild @@ -0,0 +1,131 @@ +# 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? ( ${PYTHON_REQUIRED_USE} )" + +S="${WORKDIR}/${MY_P}/cmake" + +src_configure() { + local mycmakeargs=( + -DBUILD_SHARED_LIBS=ON + -DENABLE_MPI=$(usex mpi) + -DENABLE_GPU=$(usex cuda) + -DENABLE_TESTING=$(usex test) + -DENABLE_ASPHERE=ON + -DENABLE_BODY=ON + -DENABLE_CLASS2=ON + -DENABLE_COLLOID=ON + -DENABLE_COMPRESS=ON + -DENABLE_CORESHELL=ON + -DENABLE_DIPOLE=ON + -DENABLE_GRANULAR=ON + -DENABLE_KSPACE=ON + -DFFT=FFTW3 + -DENABLE_MANYBODY=ON + -DENABLE_MC=ON + -DENABLE_MEAM=ON + -DENABLE_MISC=ON + -DLAMMPS_XDR=ON #630444 + -DENABLE_MOLECULE=ON + -DENABLE_PERI=ON + -DENABLE_QEQ=ON + -DENABLE_REAX=ON + -DENABLE_REPLICA=ON + -DENABLE_RIGID=ON + -DENABLE_SHOCK=ON + -DENABLE_SNAP=ON + -DENABLE_SRD=ON + -DENABLE_PYTHON=ON + -DENABLE_MPIIO=$(usex mpi) + -DENABLE_VORONOI=ON + -DENABLE_USER-ATC=ON + -DENABLE_USER-AWPMD=ON + -DENABLE_USER-CGDNA=ON + -DENABLE_USER-CGSDK=ON + -DENABLE_USER-COLVARS=ON + -DENABLE_USER-DIFFRACTION=ON + -DENABLE_USER-DPD=ON + -DENABLE_USER-DRUDE=ON + -DENABLE_USER-EFF=ON + -DENABLE_USER-FEP=ON + -DENABLE_USER-H5MD=$(usex mpi) + -DENABLE_USER-LB=$(usex mpi) + -DENABLE_USER-MANIFOLD=ON + -DENABLE_USER-MEAMC=ON + -DENABLE_USER-MGPT=ON + -DENABLE_USER-MISC=ON + -DENABLE_USER-MOLFILE=ON + -DENABLE_USER-NETCDF=$(usex netcdf) + -DENABLE_USER-PHONON=ON + -DENABLE_USER-QTB=ON + -DENABLE_USER-REAXC=ON + -DENABLE_USER-SMD=ON + -DENABLE_USER-SMTBQ=ON + -DENABLE_USER-SPH=ON + -DENABLE_USER-TALLY=ON + ) + cmake-utils_src_configure +} + +src_install() { + cmake-utils_src_install + + local LAMMPS_POTENTIALS="usr/share/${PN}/potentials" + insinto "/${LAMMPS_POTENTIALS}" + doins "${S}"/../potentials/* + echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps + doenvd 99lammps + + # Install python script. + use python && python_foreach_impl python_domodule "${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 +} |