sci-physics/lammps/lammps-20170901.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 SRC_URI="https://github.com/lammps/lammps/archive/${MY_PV}.tar.gz -> ${MY_P}.tar.gz"
  21
  22 LICENSE="GPL-2"
  23 SLOT="0"
  24 KEYWORDS="~amd64 ~x86"
  25 IUSE="cuda examples gzip lammps-memalign mpi netcdf python test"
  26 RESTRICT="!test? ( test )"
  27
  28 DEPEND="
  29         app-arch/gzip
  30         media-libs/libpng:0
  31         sys-libs/zlib
  32         mpi? (
  33                 virtual/mpi
  34                 sci-libs/hdf5[mpi]
  35         )
  36         python? ( ${PYTHON_DEPS} )
  37         sci-libs/voro++
  38         virtual/blas
  39         virtual/lapack
  40         sci-libs/fftw:3.0
  41         netcdf? ( sci-libs/netcdf )
  42         cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
  43         dev-cpp/eigen:3
  44         "
  45 RDEPEND="${DEPEND}"
  46
  47 REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
  48
  49 S="${WORKDIR}/${MY_P}/cmake"
  50
  51 src_configure() {
  52         local mycmakeargs=(
  53             -DBUILD_SHARED_LIBS=ON
  54                 -DENABLE_MPI=$(usex mpi)
  55                 -DENABLE_GPU=$(usex cuda)
  56                 -DENABLE_TESTING=$(usex test)
  57                 -DENABLE_ASPHERE=ON
  58                 -DENABLE_BODY=ON
  59                 -DENABLE_CLASS2=ON
  60                 -DENABLE_COLLOID=ON
  61                 -DENABLE_COMPRESS=ON
  62                 -DENABLE_CORESHELL=ON
  63                 -DENABLE_DIPOLE=ON
  64                 -DENABLE_GRANULAR=ON
  65                 -DENABLE_KSPACE=ON
  66                 -DFFT=FFTW3
  67                 -DENABLE_MANYBODY=ON
  68                 -DENABLE_MC=ON
  69                 -DENABLE_MEAM=ON
  70                 -DENABLE_MISC=ON
  71                 -DLAMMPS_XDR=ON #630444
  72                 -DENABLE_MOLECULE=ON
  73                 -DENABLE_PERI=ON
  74                 -DENABLE_QEQ=ON
  75                 -DENABLE_REAX=ON
  76                 -DENABLE_REPLICA=ON
  77                 -DENABLE_RIGID=ON
  78                 -DENABLE_SHOCK=ON
  79                 -DENABLE_SNAP=ON
  80                 -DENABLE_SRD=ON
  81                 -DENABLE_PYTHON=ON
  82                 -DENABLE_MPIIO=$(usex mpi)
  83                 -DENABLE_VORONOI=ON
  84                 -DENABLE_USER-ATC=ON
  85                 -DENABLE_USER-AWPMD=ON
  86                 -DENABLE_USER-CGDNA=ON
  87                 -DENABLE_USER-CGSDK=ON
  88                 -DENABLE_USER-COLVARS=ON
  89                 -DENABLE_USER-DIFFRACTION=ON
  90                 -DENABLE_USER-DPD=ON
  91                 -DENABLE_USER-DRUDE=ON
  92                 -DENABLE_USER-EFF=ON
  93                 -DENABLE_USER-FEP=ON
  94                 -DENABLE_USER-H5MD=$(usex mpi)
  95                 -DENABLE_USER-LB=$(usex mpi)
  96                 -DENABLE_USER-MANIFOLD=ON
  97                 -DENABLE_USER-MEAMC=ON
  98                 -DENABLE_USER-MGPT=ON
  99                 -DENABLE_USER-MISC=ON
 100                 -DENABLE_USER-MOLFILE=ON
 101                 -DENABLE_USER-NETCDF=$(usex netcdf)
 102                 -DENABLE_USER-PHONON=ON
 103                 -DENABLE_USER-QTB=ON
 104                 -DENABLE_USER-REAXC=ON
 105                 -DENABLE_USER-SMD=ON
 106                 -DENABLE_USER-SMTBQ=ON
 107                 -DENABLE_USER-SPH=ON
 108                 -DENABLE_USER-TALLY=ON
 109         )
 110         cmake-utils_src_configure
 111 }
 112
 113 src_install() {
 114         cmake-utils_src_install
 115
 116         local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
 117         insinto "/${LAMMPS_POTENTIALS}"
 118         doins "${S}"/../potentials/*
 119         echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
 120         doenvd 99lammps
 121
 122         # Install python script.
 123         use python && python_foreach_impl python_domodule "${S}"/../python/lammps.py
 124
 125         if use examples; then
 126                 local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
 127                 insinto "${LAMMPS_EXAMPLES}"
 128                 doins -r "${S}"/../examples/*
 129         fi
 130 }