sci-physics/lammps/lammps-20190807.ebuild

   1 # Copyright 1999-2020 Gentoo Authors
   2 # Distributed under the terms of the GNU General Public License v2
   3
   4 EAPI=6
   5
   6 PYTHON_COMPAT=( python{2_7,3_6} )
   7
   8 inherit cmake-utils fortran-2 python-r1
   9
  10 convert_month() {
  11         local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
  12         echo ${months[${1#0}]}
  13 }
  14
  15 MY_PV="patch_$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:0:4}"
  16 MY_P="${PN}-${MY_PV}"
  17
  18 DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
  19 HOMEPAGE="https://lammps.sandia.gov/"
  20 TCOMMIT=d0394a77fa2b4b2d545a73ea092cf6de7616aac8
  21 SRC_URI="https://github.com/lammps/lammps/archive/${MY_PV}.tar.gz -> ${MY_P}.tar.gz
  22         test? ( https://github.com/lammps/lammps-testing/archive/${TCOMMIT}.tar.gz -> ${PN}-testing-${TCOMMIT}.tar.gz )"
  23
  24 LICENSE="GPL-2"
  25 SLOT="0"
  26 KEYWORDS="~amd64 ~x86"
  27 IUSE="cuda examples gzip lammps-memalign mpi netcdf python test"
  28 RESTRICT="!test? ( test )"
  29
  30 DEPEND="
  31         app-arch/gzip
  32         media-libs/libpng:0
  33         sys-libs/zlib
  34         mpi? (
  35                 virtual/mpi
  36                 sci-libs/hdf5[mpi]
  37         )
  38         python? ( ${PYTHON_DEPS} )
  39         sci-libs/voro++
  40         virtual/blas
  41         virtual/lapack
  42         sci-libs/fftw:3.0
  43         netcdf? ( sci-libs/netcdf )
  44         cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
  45         dev-cpp/eigen:3
  46         "
  47 RDEPEND="${DEPEND}"
  48
  49 REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
  50
  51 S="${WORKDIR}/${MY_P}/cmake"
  52
  53 src_configure() {
  54         local mycmakeargs=(
  55                 -DCMAKE_INSTALL_SYSCONFDIR="${EPREFIX}/etc"
  56                 -DBUILD_SHARED_LIBS=ON
  57                 -DBUILD_MPI=$(usex mpi)
  58                 -DBUILD_LIB=ON
  59                 -DPKG_GPU=$(usex cuda)
  60                 -DGPU_API=CUDA
  61                 -DENABLE_TESTING=$(usex test)
  62                 -DLAMMPS_TESTING_SOURCE_DIR=$(echo "${WORKDIR}"/lammps-testing-*)
  63                 -DPKG_ASPHERE=ON
  64                 -DPKG_BODY=ON
  65                 -DPKG_CLASS2=ON
  66                 -DPKG_COLLOID=ON
  67                 -DPKG_COMPRESS=ON
  68                 -DPKG_CORESHELL=ON
  69                 -DPKG_DIPOLE=ON
  70                 -DPKG_GRANULAR=ON
  71                 -DPKG_KSPACE=ON
  72                 -DFFT=FFTW3
  73                 -DPKG_MANYBODY=ON
  74                 -DPKG_MC=ON
  75                 -DPKG_MEAM=ON
  76                 -DPKG_MISC=ON
  77                 -DPKG_MOLECULE=ON
  78                 -DPKG_PERI=ON
  79                 -DPKG_QEQ=ON
  80                 -DPKG_REAX=ON
  81                 -DPKG_REPLICA=ON
  82                 -DPKG_RIGID=ON
  83                 -DPKG_SHOCK=ON
  84                 -DPKG_SNAP=ON
  85                 -DPKG_SRD=ON
  86                 -DPKG_PYTHON=ON
  87                 -DPKG_MPIIO=$(usex mpi)
  88                 -DPKG_VORONOI=ON
  89                 -DPKG_USER-ATC=ON
  90                 -DPKG_USER-AWPMD=ON
  91                 -DPKG_USER-CGDNA=ON
  92                 -DPKG_USER-CGSDK=ON
  93                 -DPKG_USER-COLVARS=ON
  94                 -DPKG_USER-DIFFRACTION=ON
  95                 -DPKG_USER-DPD=ON
  96                 -DPKG_USER-DRUDE=ON
  97                 -DPKG_USER-EFF=ON
  98                 -DPKG_USER-FEP=ON
  99                 -DPKG_USER-H5MD=$(usex mpi)
 100                 -DPKG_USER-LB=$(usex mpi)
 101                 -DPKG_USER-MANIFOLD=ON
 102                 -DPKG_USER-MEAMC=ON
 103                 -DPKG_USER-MGPT=ON
 104                 -DPKG_USER-MISC=ON
 105                 -DPKG_USER-MOLFILE=ON
 106                 -DPKG_USER-NETCDF=$(usex netcdf)
 107                 -DPKG_USER-PHONON=ON
 108                 -DPKG_USER-QTB=ON
 109                 -DPKG_USER-REAXC=ON
 110                 -DPKG_USER-SMD=ON
 111                 -DPKG_USER-SMTBQ=ON
 112                 -DPKG_USER-SPH=ON
 113                 -DPKG_USER-TALLY=ON
 114         )
 115         cmake-utils_src_configure
 116 }
 117
 118 src_install() {
 119         cmake-utils_src_install
 120
 121         # Install python script.
 122         use python && python_foreach_impl python_domodule "${S}"/../python/lammps.py
 123
 124         if use examples; then
 125                 for d in examples bench; do
 126                         local LAMMPS_EXAMPLES="/usr/share/${PN}/${d}"
 127                         insinto "${LAMMPS_EXAMPLES}"
 128                         doins -r "${S}"/../${d}/*
 129                 done
 130         fi
 131 }