aboutsummaryrefslogtreecommitdiff
blob: e8c91fb43f9842d03a56f27b4e4ac98c44ccb530 (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
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
# Copyright 1999-2017 Gentoo Foundation
# 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-single-r1 toolchain-funcs

DATE="2014-09-10"

DESCRIPTION="Delivering High-Performance Computational Chemistry to Science"
HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page"
SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}.tar.gz
	http://www.nwchem-sw.org/images/Util_md_sockets.patch.gz
	http://www.nwchem-sw.org/images/Hbar.patch.gz
	http://www.nwchem-sw.org/images/Tcenxtask.patch.gz
	http://www.nwchem-sw.org/images/Hnd_giaxyz_noinline.patch.gz
	http://www.nwchem-sw.org/images/Parallelmpi.patch.gz
	http://www.nwchem-sw.org/images/Makefile_gcc4x.patch.gz
	http://www.nwchem-sw.org/images/Bcast_ccsd.patch.gz
	http://www.nwchem-sw.org/images/Elpa_syncs.patch.gz
	http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz
	http://www.nwchem-sw.org/images/Ifort15_fpp_offload.patch.gz
	http://www.nwchem-sw.org/images/Texas_iorb.patch.gz
	http://www.nwchem-sw.org/images/Dmapp_inc.patch.gz
	http://www.nwchem-sw.org/images/Print1e.patch.gz
	http://www.nwchem-sw.org/images/Hnd_rys.patch.gz
	http://www.nwchem-sw.org/images/Tddft_grad.patch.gz"

LICENSE="ECL-2.0"
SLOT="0"
KEYWORDS="~x86 ~amd64"
IUSE="blas cuda doc examples infiniband int64 lapack mrcc nwchem-tests openmp python scalapack"

REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
	scalapack? ( !int64 )
	lapack? ( blas )
	scalapack? ( blas )"

RDEPEND="
	sys-fs/sysfsutils
	blas? ( virtual/blas )
	lapack? ( virtual/lapack )
	scalapack? ( virtual/scalapack )
	cuda? ( dev-util/nvidia-cuda-sdk )
	int64? (
		blas? ( virtual/blas[int64] )
		lapack? ( virtual/lapack[int64] )
	)
	python? ( ${PYTHON_DEPS} )"
DEPEND="${RDEPEND}
	virtual/pkgconfig
	app-shells/tcsh
	virtual/mpi[fortran]
	infiniband? ( || (
		sys-cluster/openmpi[fortran,openmpi_fabrics_ofed]
		sys-cluster/mvapich2[fortran]
	) )
	doc? (
		dev-texlive/texlive-latex
		dev-tex/latex2html )"

LONG_S="${WORKDIR}/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}"
S="${WORKDIR}/${PN}"

pkg_setup() {
	# fortran-2.eclass does not handle mpi wrappers
	export FC="mpif90"
	export F77="mpif77"
	export CC="mpicc"
	export CXX="mpic++"

	use openmp && FORTRAN_NEED_OPENMP=1

	fortran-2_pkg_setup

	if use openmp; then
		# based on _fortran-has-openmp() of fortran-2.eclass
		local openmp=""
		local fcode=ebuild-openmp-flags.f
		local _fc=$(tc-getFC)

		pushd "${T}"
		cat <<- EOF > "${fcode}"
		1     call omp_get_num_threads
		2     end
		EOF

		for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
			"${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
		done

		rm -f "${fcode}.*"
		popd

#		append-flags "${openmp}"
#		append-ldflags "${openmp}
		export FC="${FC} ${openmp}"
		export F77="${F77} ${openmp}"
		export CC="${CC} ${openmp}"
		export CXX="${CXX} ${openmp}"
	fi

	use python && python-single-r1_pkg_setup
}

src_unpack() {
	unpack ${A}
	mv "${LONG_S}" "${S}"
}

src_prepare() {
	pushd "${S}"/src
		for p in Util_md_sockets Hbar Tcenxtask Parallelmpi Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 Ifort15_fpp_offload Texas_iorb Dmapp_inc Print1e Hnd_rys Tddft_grad
			do epatch "${WORKDIR}"/"${p}.patch"
		done
		cd NWints/hondo
		epatch "${WORKDIR}"/Hnd_giaxyz_noinline.patch
	popd
	epatch "${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch
	epatch "${FILESDIR}"/nwchem-6.5-icosahedron_zcoord.patch
	use python && epatch "${FILESDIR}"/nwchem-6.5-python_makefile.patch
	use doc && epatch "${FILESDIR}"/nwchem-6.3-r1-html_doc.patch

	sed \
		-e "s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
		-i src/basis/MakeFile src/basis/GNUmakefile || die
	sed \
		-e "s:DNWPW_LIBRARY=\"'\$(SRCDIR)'\":DNWPW_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
		-i src/nwpw/libraryps/GNUmakefile || die
	sed \
		-e "s:-DCOMPILATION_DIR=\"'\$(TOPDIR)'\":-DCOMPILATION_DIR=\"''\":g" \
		-i src/GNUmakefile src/MakeFile || die

	if [[ $(tc-getFC) == *-*-*-*-gfortran ]]; then
		sed \
			-e "s:ifneq (\$(FC),gfortran):ifneq (\$(FC),$(tc-getFC)):g" \
			-e "s:ifeq (\$(FC),gfortran):ifeq (\$(FC),$(tc-getFC)):g" \
			-i src/config/makefile.h || die
	fi
}

src_compile() {
	export NWCHEM_LONG_PATHS=Y
	use openmp && export USE_OPENMP=1
	export USE_MPI=y
	export USE_MPIF=y
	export USE_MPIF4=y
	export MPI_LOC="${EPREFIX}"/usr
	export MPI_INCLUDE=$MPI_LOC/include
	export MPI_LIB=$MPI_LOC/$(get_libdir)
	export LIBMPI="$(mpif90 -showme:link)"
	if use infiniband; then
		export ARMCI_NETWORK=OPENIB
		export MSG_COMMS=MPI
	else
		unset ARMCI_NETWORK
	fi
	if [ "$ARCH" = "amd64" ]; then
		export NWCHEM_TARGET=LINUX64
	elif [ "$ARCH" = "ia64" ]; then
		export NWCHEM_TARGET=LINUX64
	elif [ "$ARCH" = "x86" ]; then
		export NWCHEM_TARGET=LINUX
	elif [ "$ARCH" = "ppc" ]; then
		export NWCHEM_TARGET=LINUX
	else
		die "Unknown architecture"
	fi
	if use python ; then
		if [ "$ARCH" = "amd64" ] || [ "$ARCH" = "ia64" ]; then
			export USE_PYTHON64=yes
		fi
		export PYTHONHOME=/usr
		export PYTHONVERSION=$(eselect python show --python2 |awk -Fpython '{ print $2 }')
		export PYTHONPATH="./:${S}/contrib/python/"
		export NWCHEM_MODULES="all python"
	else
		export NWCHEM_MODULES="all"
	fi
	use mrcc && export MRCC_METHODS="TRUE" # Multi Reference Coupled Clusters
	export CCSDTQ="TRUE"                   # Coupled Clusters Singlets + Dublets + Triplets + Quadruplets
	export CCSDTLR="TRUE"                  # CCSDT (and CCSDTQ?) Linear Response
	export EACCSD="TRUE"                   # Electron Affinities at the CCSD level
	export IPCCSD="TRUE"                   # Ionisation Potentials at the CCSD level
	unset BLASOPT
	local blaspkg="blas"
	local lapackpkg="lapack"
	if use int64; then
		blaspkg="blas-int64"
		lapackpkg="lapack-int64"
	fi
	use blas && export BLASOPT="$($(tc-getPKG_CONFIG) --libs ${blaspkg})"
	use lapack && export BLASOPT+=" $($(tc-getPKG_CONFIG) --libs ${lapackpkg})"
	use scalapack && export BLASOPT+=" $($(tc-getPKG_CONFIG) --libs scalapack)"
	if use cuda; then
		export TCE_CUDA=Y
		export CUDA_PATH=/opt/cuda
		export CUDA=${CUDA_PATH}/bin/nvcc
		export CUDA_FLAGS="-arch=compute_20 -code=sm_20,compute_20"
		export CUDA_INCLUDE="-I${CUDA_PATH}/include"
		export CUDA_LIBS="-L${CUDA_PATH}/$(get_libdir) -lcublas -lcufft -lcudart -lcuda -lstdc++"
	fi
	export LARGE_FILES="TRUE"

	cd src
	if use blas && [ "$NWCHEM_TARGET" = "LINUX64" ]; then
		if use int64; then
			export BLAS_SIZE=8
			export LAPACK_SIZE=8
			export SCALAPACK_SIZE=8
		else
			emake \
				DIAG=PAR \
				FC="$(tc-getFC)" \
				CC="$(tc-getCC)" \
				CXX="$(tc-getCXX)" \
				NWCHEM_TOP="${S}" \
				clean
			emake \
				DIAG=PAR \
				FC="$(tc-getFC)" \
				CC="$(tc-getCC)" \
				CXX="$(tc-getCXX)" \
				NWCHEM_TOP="${S}" \
				64_to_32
			export BLAS_SIZE=4
			export LAPACK_SIZE=4
			export SCALAPACK_SIZE=4
			export USE_64TO32=y
		fi
	fi
	emake \
		DIAG=PAR \
		FC="$(tc-getFC)" \
		CC="$(tc-getCC)" \
		CXX="$(tc-getCXX)" \
		NWCHEM_TOP="${S}" \
		NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem" \
		nwchem_config
	emake \
		DIAG=PAR \
		FC="$(tc-getFC)" \
		CC="$(tc-getCC)" \
		CXX="$(tc-getCXX)" \
		NWCHEM_TOP="${S}" \
		NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem"

	if use doc; then
		cd "${S}"/doc
		export VARTEXFONTS="${T}/fonts"
		emake \
			DIAG=PAR \
			NWCHEM_TOP="${S}" \
			pdf html
	fi
}

src_install() {
	dobin bin/${NWCHEM_TARGET}/nwchem

	insinto /usr/share/NWChem/basis/
	doins -r src/basis/libraries src/data
	insinto /usr/share/NWChem/nwpw
	doins -r src/nwpw/libraryps

	insinto /etc
	doins nwchemrc

	use examples && \
		insinto /usr/share/NWChem/ && \
		doins -r examples

	use nwchem-tests && \
		insinto /usr/share/NWChem && \
		doins -r QA/tests

	use doc && \
		insinto /usr/share/doc/"${P}" && \
		doins -r doc/nwahtml && \
		doins -r web

}

pkg_postinst() {
	echo
	elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc"
	elog "or copy it in order to tell NWChem the right position of the"
	elog "basis library and other necessary data."
	echo
}