summaryrefslogtreecommitdiff
blob: 51293ca71570ce4ac46a02125911e02c4f87802b (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
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
# Copyright 1999-2019 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2

EAPI=5

PYTHON_COMPAT=( python2_7 )

inherit eutils flag-o-matic fortran-2 multilib python-r1

convert_month() {
	local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
	echo ${months[${1#0}]}
}

MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2}

DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
HOMEPAGE="http://lammps.sandia.gov/"
SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz"

LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64 ~x86"
IUSE="doc examples gzip lammps-memalign mpi python static-libs"

DEPEND="
	mpi? (
		virtual/blas
		virtual/lapack
		virtual/mpi
	)
	gzip? ( app-arch/gzip )
	sci-libs/voro++
	python? ( ${PYTHON_DEPS} )
	"
RDEPEND="${DEPEND}"

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

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

lmp_emake() {
	local LAMMPS_INCLUDEFLAGS
	LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
	LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')"

	# The lammps makefile uses CC to indicate the C++ compiler.
	emake \
		ARCHIVE="$(tc-getAR)" \
		CC="$(usex mpi "mpic++" "$(tc-getCXX)")" \
		F90="$(usex mpi "mpif90" "$(tc-getFC)")" \
		LINK="$(usex mpi "mpic++" "$(tc-getCXX)")" \
		CCFLAGS="${CXXFLAGS}" \
		F90FLAGS="${FCFLAGS}" \
		LINKFLAGS="${LDFLAGS}" \
		LMP_INC="${LAMMPS_INCLUDEFLAGS}" \
		MPI_INC="$(usex mpi "" "-I../STUBS")" \
		MPI_PATH="$(usex mpi "" "-L../STUBS")" \
		MPI_LIB="$(usex mpi "" "-lmpi_stubs")" \
		user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\
		"$@"
}

lmp_activate_packages() {
	# Build packages
	local packages=( yes-asphere yes-body yes-class2 yes-colloid \
		yes-coreshell yes-dipole yes-fld yes-granular yes-kspace \
		yes-manybody yes-mc yes-meam yes-misc \
		$(usex mpi "yes-user-atc" "") \
		yes-molecule yes-opt yes-peri yes-poems yes-qeq yes-reax \
		yes-replica yes-rigid yes-shock yes-snap yes-srd \
		yes-user-eff yes-user-fep \
		$(usex mpi "yes-user-lb" "") \
		yes-user-phonon	yes-user-sph yes-voronoi yes-xtc )

	for p in ${packages[@]}; do
		lmp_emake -C src ${p}
	done
}

lmp_build_packages() {
	lmp_emake -C lib/meam -j1 -f Makefile.gfortran
	lmp_emake -C lib/poems -f Makefile.g++
	lmp_emake -C lib/reax -j1 -f Makefile.gfortran
	use mpi && lmp_emake -C lib/atc -f Makefile.g++
}

lmp_clean_packages() {
	lmp_emake -C lib/meam -f Makefile.gfortran clean
	lmp_emake -C lib/poems -f Makefile.g++ clean
	lmp_emake -C lib/reax -f Makefile.gfortran clean
	use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
}

src_prepare() {
	# Fix inconsistent use of SHFLAGS.
	sed -i \
		-e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \
		-e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \
		lib/voronoi/Makefile.lammps || die

	# Fix missing .so name.
	sed -i \
		-e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
		src/MAKE/Makefile.serial || die

	# Fix makefile in tools.
	sed -i \
		-e 's:g++:$(CXX) $(CXXFLAGS):' \
		-e 's:gcc:$(CC) $(CCFLAGS):' \
		-e 's:ifort:$(FC) $(FCFLAGS):' \
		tools/Makefile || die

	# Patch python.
	epatch "${FILESDIR}/lammps-python3-r1.patch"
	epatch "${FILESDIR}/python-shebang.patch"
}

src_compile() {
	# Fix atc...
	append-cxxflags -I../../src

	# Acticate packages.
	elog "Activating lammps packages..."
	lmp_activate_packages

	# STUBS/mpi.c is using '#include <mpi.h>' now instead of '#include
	# "mpi.h"' which requires an additional '-I.'.
	append-cxxflags -I.

	# Compile stubs for serial version.
	use mpi || lmp_emake -C src mpi-stubs

	elog "Building packages..."
	lmp_build_packages

	if use static-libs; then
		# Build static library.
		elog "Building static library..."
		lmp_emake -C src mode=lib serial
	fi

	# Clean out packages (that's not done by the build system with the clean
	# target), so we can rebuild the packages with -fPIC.
	elog "Cleaning packages..."
	lmp_clean_packages

	# The build system does not rebuild the packages with -fPIC, adding flag
	# manually.
	append-cxxflags -fPIC
	append-fflags -fPIC

	# Compile stubs for serial version.
	use mpi || lmp_emake -C src mpi-stubs

	elog "Building packages..."
	lmp_build_packages

	# Build shared library.
	elog "Building shared library..."
	lmp_emake -C src mode=shlib serial

	# Compile main executable. The shared library is always built, and
	# mode=shexe is simply a way to re-use the object files built in the
	# "shlib" step when linking the executable. The executable is not actually
	# using the shared library. If we have built the static library, then we
	# link that into the executable.
	elog "Linking executable..."
	if use static-libs; then
		lmp_emake -C src mode=exe serial
	else
		lmp_emake -C src mode=shexe serial
	fi

	# Compile tools.
	elog "Building tools..."
	lmp_emake -C tools binary2txt chain data2xmovie micelle2d
}

src_install() {
	use static-libs && newlib.a src/liblammps_serial.a liblammps.a
	newlib.so src/liblammps_serial.so liblammps.so.0.0.0
	dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
	dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
	newbin src/lmp_serial lmp
	dobin tools/binary2txt
	dobin tools/chain
	dobin tools/data2xmovie
	dobin tools/micelle2d
	# Don't forget to add header files of optional packages as they are added
	# to this ebuild. There may also be .mod files from Fortran based
	# packages.
	insinto "/usr/include/${PN}"
	doins -r src/*.h lib/meam/*.mod

	local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
	insinto "/${LAMMPS_POTENTIALS}"
	doins potentials/*
	echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
	doenvd 99lammps

	# Install python script.
	use python && python_foreach_impl python_domodule python/lammps.py

	if use examples; then
		local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
		insinto "${LAMMPS_EXAMPLES}"
		doins -r examples/*
	fi

	dodoc README
	if use doc; then
		dodoc doc/Manual.pdf
		dohtml -r doc/*
	fi
}