From 796cae72cf9ed18ba01256ac1f83a686a2a76036 Mon Sep 17 00:00:00 2001 From: V3n3RiX Date: Mon, 20 Nov 2017 18:45:28 +0000 Subject: gentoo resync : 20.11.2017 --- sci-physics/lammps/Manifest | 3 +- sci-physics/lammps/lammps-20170901-r1.ebuild | 131 +++++++++++++++++++++++++++ sci-physics/lammps/metadata.xml | 26 +++--- 3 files changed, 146 insertions(+), 14 deletions(-) create mode 100644 sci-physics/lammps/lammps-20170901-r1.ebuild (limited to 'sci-physics/lammps') diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest index 1a67d736b790..86c534857108 100644 --- a/sci-physics/lammps/Manifest +++ b/sci-physics/lammps/Manifest @@ -46,7 +46,8 @@ EBUILD lammps-20160407.ebuild 6121 SHA256 32f4f2f393736d48c77615483b424a40519b77 EBUILD lammps-20160730.ebuild 6059 SHA256 1c192f1359dd0787503c6c53663fff46536db64ff9c79b5f646cf5b6840b6718 SHA512 8fa9070d11b0fae9b164b61981b1fa932d94e2b057e5fd8f528f46eb43d583b6194028f6d2d151211cfc8703c70d5d159a318479ed67111265065dceafd4d420 WHIRLPOOL a0a0f27b530dadfe8e7b30273a49cba3e37602491c4cae5165a7a3b67d5fbaca90dd0f3789312999a9e9f0d5a0d0a4d01dd6170cb95662594530d10146d1b178 EBUILD lammps-20170109.ebuild 6065 SHA256 eb3fae5034409a59d3759c443d513726dd95146fad53b85ec85133fd1f5aa00c SHA512 378c5492381ee3cd2b13fb1f916cf29998177a375aa53e882730e9e1bbd356b8b61eef016a5d8bb6aecdf6f67fd3a037a9e10c0bca19d91667365088a79412f9 WHIRLPOOL d9ba9f27163e2b17b850bad46d07bc7dad2a23aef6db7d63712de92890a4d2a5d0f778eb4ed4b10dfde5d06c1466bdd09dd8109c360949d12c77f45f81a83323 EBUILD lammps-20170706.ebuild 6029 SHA256 0484ac0c7c7dcf419bc115945d0ae79204dfeaec3597344af44e6b36e02e75bc SHA512 1d2ec7049133298285399a61a7be362bd76f003dbe237a7c60e634b8a88ddd38829c05fef1f8da9bd38278051d807c72239317cffd36c87fa7e1d39845132049 WHIRLPOOL 3e7a77c4c3811f0e7092689e51b46ae2a12465a802e84e4934ea1ca3fd47b2f25cd9df5997f997d8a9d3d36282b4a8b417cec35afaf8edee4f179167f5aadd1f +EBUILD lammps-20170901-r1.ebuild 3040 SHA256 36382fa5f8f9517b1577e21f11e5df294a23690ee597393be9d8b2c1bddd1061 SHA512 33e4171aade9ae9da8f9e050aa675faed0ed77989e5862995e0a18df52fff1b416343cc2209a09b48f3d0d37ec935fd5ae1e5a966667010383b7f1a04697a8df WHIRLPOOL e92c735c42646096b764333bb29adee4f398249d601acbc37c87d58d8f458a30600104461b564fbddbb89f3fa27447de91eeb44328410980afaab7c9ab68856f EBUILD lammps-20170901.ebuild 3008 SHA256 5a1fa3a904952c9ea3df1a50839bd3119f3127a542d3f13273a7c4df538a75ec SHA512 766c140ce1e0889ec3b88c65047cec54668058ca53f0e3dc61312cedb716beeb402328632dcab4c32aaaeca8af7f733d03cec60fe9a0f342d1f0ae0eb50d6ad4 WHIRLPOOL 0c61c6b8d690ca07c8e3e3be28f445b60f6eb898457f6b125f6c0f8e219e20503fa4292b376ac66334ab8ae7ce52eb276304538a29f6f3202e117c19aa625030 MISC ChangeLog 10890 SHA256 a7c40f457801d7f49ed871c9f788c61609336b8b8332d07d7af3ae0afbce500b SHA512 5882f8d6252dae73677c60894cb5fa8a7d71b7b68d8f74685f05c7cd0c3a08755e40dd737205a2b5c6cc04dcada0b0d4f12ad1b51cff2c99436a96addcca757c WHIRLPOOL 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b3556e8444b4cb42d1fa80cc8735e11e07cd2928af67104d4518b874e167d5755840c3585e3ffefa88057f84d711cafe0a60405323b4ad6a9546c19d4a5d94bd WHIRLPOOL df8adbc89484d5b136b8fc89ece9dc4fb0256ebec6dfb7c572093760d52983d4ae9b99d964d0c5d6be9aea8923ba87cf0d04ecbec98eec6c88f2c7c5f6e38b53 diff --git a/sci-physics/lammps/lammps-20170901-r1.ebuild b/sci-physics/lammps/lammps-20170901-r1.ebuild new file mode 100644 index 000000000000..6d06f933adae --- /dev/null +++ b/sci-physics/lammps/lammps-20170901-r1.ebuild @@ -0,0 +1,131 @@ +# Copyright 1999-2017 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 +} diff --git a/sci-physics/lammps/metadata.xml b/sci-physics/lammps/metadata.xml index 8f2d53d1312a..be0e36d7abee 100644 --- a/sci-physics/lammps/metadata.xml +++ b/sci-physics/lammps/metadata.xml @@ -1,7 +1,7 @@ - + LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. @@ -15,18 +15,18 @@ techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality. - - Enables the use of the posix_memalign() + + Enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Aliengnment is on 16 byte boundaries. - Enable cuda non-bonded kernels - - - nicolasbock@gentoo.org - Nicolas Bock - - - sci-physics@gentoo.org - Gentoo Physics Project - + Enable cuda non-bonded kernels + + + nicolasbock@gentoo.org + Nicolas Bock + + + sci-physics@gentoo.org + Gentoo Physics Project + -- cgit v1.2.3