summaryrefslogtreecommitdiff
blob: 2324517171ab83491640aa24536e21e47acfcdcb (plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
# Copyright 1999-2020 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2

EAPI=6

PYTHON_COMPAT=( python3_{6,7} )

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="stable_$((10#${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="https://lammps.sandia.gov/"
SRC_URI="https://github.com/lammps/lammps/archive/${MY_PV}.tar.gz -> ${MY_P}.tar.gz
	test? ( https://github.com/lammps/lammps-testing/archive/${MY_PV}.tar.gz -> ${PN}-testing-${MY_PV}.tar.gz )"

LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64 x86"
IUSE="cuda examples gzip kokkos lammps-memalign mpi netcdf python test"
RESTRICT="!test? ( test )"

DEPEND="
	app-arch/gzip
	media-libs/libpng:0
	sys-libs/zlib
	mpi? (
		virtual/mpi
		sci-libs/hdf5[mpi]
	)
	python? ( ${PYTHON_DEPS} )
	sci-libs/voro++
	virtual/blas
	virtual/lapack
	sci-libs/fftw:3.0
	netcdf? ( sci-libs/netcdf )
	cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
	kokkos? ( =dev-cpp/kokkos-3.0* )
	dev-cpp/eigen:3
	"
RDEPEND="${DEPEND}"

REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"

S="${WORKDIR}/${MY_P}/cmake"

src_configure() {
	local mycmakeargs=(
		-DCMAKE_INSTALL_SYSCONFDIR="${EPREFIX}/etc"
		-DBUILD_SHARED_LIBS=ON
		-DBUILD_MPI=$(usex mpi)
		-DBUILD_LIB=ON
		-DPKG_GPU=$(usex cuda)
		-DGPU_API=CUDA
		-DENABLE_TESTING=$(usex test)
		-DLAMMPS_TESTING_SOURCE_DIR=$(echo "${WORKDIR}"/lammps-testing-*)
		-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_KOKKOS=$(usex kokkos)
		$(use kokkos && echo -DEXTERNAL_KOKKOS=ON)
		-DPKG_MANYBODY=ON
		-DPKG_MC=ON
		-DPKG_MEAM=ON
		-DPKG_MISC=ON
		-DPKG_MOLECULE=ON
		-DPKG_PERI=ON
		-DPKG_QEQ=ON
		-DPKG_REAX=ON
		-DPKG_REPLICA=ON
		-DPKG_RIGID=ON
		-DPKG_SHOCK=ON
		-DPKG_SNAP=ON
		-DPKG_SRD=ON
		-DPKG_PYTHON=ON
		-DPKG_MPIIO=$(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
}