summaryrefslogtreecommitdiff
blob: b4641769ecfa39d1c41c71aea823dfb8cc0b5671 (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
# Copyright 1999-2023 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2

EAPI=8

PYTHON_COMPAT=( python3_{9..11} )
WX_GTK_VER=3.2-gtk3

inherit cmake desktop flag-o-matic perl-functions python-r1 toolchain-funcs wxwidgets xdg-utils

DESCRIPTION="Interconverts file formats used in molecular modeling"
HOMEPAGE="https://openbabel.org/"

if [[ "${PV}" == *9999* ]]; then
	inherit git-r3
	EGIT_REPO_URI="https://github.com/openbabel/${PN}.git"
else
	if [[ "${PV}" == *_p* ]]; then	# eg., openbabel-3.1.1_p20210325
		# Set to commit hash
		OPENBABEL_COMMIT=
		SRC_URI="https://github.com/${PN}/${PN}/archive/${OPENBABEL_COMMIT}.tar.gz -> ${P}.tar.gz"
		S="${WORKDIR}/${PN}-${OPENBABEL_COMMIT}"
	else
		MY_P="${PN}-$(ver_rs 1- -)"
		SRC_URI="https://github.com/${PN}/${PN}/archive/${MY_P}.tar.gz -> ${P}.tar.gz"
		S="${WORKDIR}/${PN}-${MY_P}"
	fi
	KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~ppc-macos"
fi

SRC_URI="${SRC_URI}
	https://openbabel.org/docs/dev/_static/babel130.png -> ${PN}.png
	https://openbabel.org/OBTitle.jpg ->  ${PN}.jpg"

# See src/CMakeLists.txt for LIBRARY_VERSION
SLOT="0/7.0.0"
LICENSE="GPL-2"
IUSE="cpu_flags_arm_neon cpu_flags_x86_sse2 cpu_flags_x86_sse4_2 doc examples +inchi json minimal openmp perl png python test wxwidgets"

RESTRICT="!test? ( test )"

# Inaccurate dependency logic upstream
REQUIRED_USE="
	python? ( ${PYTHON_REQUIRED_USE} )
	test? ( inchi json !minimal wxwidgets )
"

BDEPEND="
	dev-lang/perl
	doc? (
		app-doc/doxygen
		dev-texlive/texlive-latex
	)
	perl? ( >=dev-lang/swig-2 )
	python? ( >=dev-lang/swig-2 )
	test? ( dev-lang/python )
"

COMMON_DEPEND="
	dev-cpp/eigen:3
	dev-libs/libxml2:2
	sys-libs/zlib:=
	inchi? ( sci-libs/inchi )
	json? ( >=dev-libs/rapidjson-1.1.0 )
	png? ( x11-libs/cairo )
	python? ( ${PYTHON_DEPS} )
	wxwidgets? ( x11-libs/wxGTK:${WX_GTK_VER}[X] )
"

DEPEND="
	${COMMON_DEPEND}
	perl? ( dev-lang/perl )
"

RDEPEND="
	${COMMON_DEPEND}
	perl? (
		dev-lang/perl:=
		!sci-chemistry/openbabel-perl
	)
"

pkg_pretend() {
	[[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp
}

pkg_setup() {
	[[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp
}

prepare_python_bindings() {
	mkdir -p scripts/${EPYTHON} || die
	# Appends to scripts/CMakeLists.txt, substituting the correct tags, for
	# each valid python implementation,
	cat "${FILESDIR}"/${PN}-python.cmake | \
		sed -e "s|@@EPYTHON@@|${EPYTHON}|" \
			-e "s|@@PYTHON_INCUDE_DIR@@|$(python_get_includedir)|" \
			-e "s|@@PYTHON_LIBS@@|$(python_get_LIBS)|" \
			-e "s|@@PYTHON_SITEDIR@@|$(python_get_sitedir)|" >> \
				scripts/CMakeLists.txt || die
}

src_prepare() {
	cmake_src_prepare

	if use perl; then
		perl_set_version

		sed -e "/\${LIB_INSTALL_DIR}\/auto/s|\${LIB_INSTALL_DIR}|${VENDOR_ARCH}|" \
			-e "/\${LIB_INSTALL_DIR}\/Chemistry/s|\${LIB_INSTALL_DIR}|${VENDOR_ARCH}|" \
			-i scripts/CMakeLists.txt || die
	fi

	if use python; then
		# Skip the python bindings sections as we'll append our own
		sed -e '/^if (PYTHON_BINDINGS)$/s|PYTHON_BINDINGS|false|' \
			-i {scripts,test}/CMakeLists.txt || die
		if use test; then
			# Problems with testbindings built with -O2
			local test_skip="@unittest.skip('Similar to Issue #2138')"
			sed -e "/def testTemplates/s|^|    ${test_skip}\\n|" \
				-i test/testbindings.py || die
			test_skip="@unittest.skip('Similar to Issue #2246')"
			sed -e "/^def test_write_string/s|^|${test_skip}\\n|" \
				-i test/testobconv_writers.py || die
			fi
		python_foreach_impl prepare_python_bindings
	fi

	# Remove dependency automagic
	if ! use png; then
		sed -e '/^find_package(Cairo/d' -i CMakeLists.txt || die
	fi
	if ! use wxwidgets; then
		sed -e '/^find_package(wxWidgets/d' -i CMakeLists.txt || die
	fi
	if ! use inchi; then
		sed -e '/^else()$/s|else\(\)|elseif\(false\)|' \
			-i cmake/modules/FindInchi.cmake || die
	fi

	# Don't install example bins to /usr/bin
	if use examples; then
		sed -e "/RUNTIME DESTINATION/s|bin|share/doc/${PF}/examples|" \
			-i doc/examples/CMakeLists.txt || die
	fi

	# boost is only used if building with gcc-3.x, which isn't supported in
	# Gentoo. Still, it shouldn't look for, and include, its headers
	sed -e '/find_package(Boost/d' -i {{tools,src}/,}CMakeLists.txt || die
}

src_configure() {
	if use json; then
		# -DOPTIMIZE_NATIVE=ON also forces -march=native so use
		# cpu_flags to set defines instead
		use cpu_flags_x86_sse2 && append-cppflags -DRAPIDJSON_SSE2
		use cpu_flags_x86_sse4_2 && append-cppflags -DRAPIDJSON_SSE42
		use cpu_flags_arm_neon && append-cppflags -DRAPIDJSON_NEON
	fi

	use wxwidgets && setup-wxwidgets

	use_bindings() {
		(use perl || use python) && (echo 'yes' || die) || (echo 'no' || die)
	}

	local mycmakeargs=(
		-DBUILD_DOCS=$(usex doc)
		-DBUILD_EXAMPLES=$(usex examples)
		-DBUILD_GUI=$(usex wxwidgets)
		-DENABLE_OPENMP=$(usex openmp)
		-DENABLE_TESTS=$(usex test)
		-DMINIMAL_BUILD=$(usex minimal)
		# Set this, otherwise it defaults to true and forces WITH_INCHI=true
		-DOPENBABEL_USE_SYSTEM_INCHI=$(usex inchi)
		-DOPTIMIZE_NATIVE=OFF
		-DPERL_BINDINGS=$(usex perl)
		-DPYTHON_BINDINGS=$(usex python)
		-DRUN_SWIG=$(use_bindings)
		-DWITH_COORDGEN=false
		-DWITH_INCHI=$(usex inchi)
		-DWITH_JSON=$(usex json)
		-DWITH_MAEPARSER=false
	)

	if use test; then
		# Help cmake find the python interpreter when dev-lang/python-exec is built
		# without native-symlinks support.
		python_setup
		mycmakeargs+=( -DPYTHON_EXECUTABLE="${PYTHON}" )
	fi

	cmake_src_configure
}

src_test() {
	# Wierd deadlock causes system_load to keep rising
	cmake_src_test -j1
}

openbabel-optimize() {
	python_optimize "${D}/$(python_get_sitedir)"/openbabel || die
}

src_install() {
	cmake_src_install

	docinto html
	for x in doc/*.html; do
		[[ ${x} != doc/api*.html ]] && dodoc ${x}
	done
	# Rendered in some html pages
	newdoc "${DISTDIR}"/${PN}.png babel130.png
	newdoc "${DISTDIR}"/${PN}.jpg OBTitle.jpg

	if use doc; then
		cmake_src_install docs
		docinto html/API
		dodoc -r doc/API/html/.
	fi

	if use examples; then
		# no compression since we want ready-to-run scripts
		docompress -x /usr/share/doc/${PF}/examples

		# ${PV} doesn't correspond to the internal BABEL_VERSION for
		# live or patch release builds so we grep it
		local babel_ver=$(
			grep '^#define BABEL_VERSION' < \
				"${BUILD_DIR}"/include/openbabel/babelconfig.h | \
				cut -d \" -f 2 || die
		)
		docinto examples/povray
		dodoc doc/dioxin.* doc/README*.pov*
		# Needed by the povray example
		dosym ../../../../${PN}/${babel_ver}/babel_povray3.inc \
			/usr/share/doc/${PF}/examples/povray/babel31.inc

	fi

	if use perl; then
		docinto /
		newdoc scripts/perl/Changes Changes.perl
		newdoc scripts/perl/README README.perl
		if use examples; then
			docinto examples/perl
			dodoc -r scripts/perl/examples/.
		fi
	fi

	if use python; then
		python_foreach_impl openbabel-optimize
		docinto /
		newdoc scripts/python/README.rst README.python.rst
		docinto html
		dodoc scripts/python/*.html
		if use examples; then
			docinto examples/python
			dodoc -r scripts/python/examples/.
		fi
	fi

	if use wxwidgets; then
		make_desktop_entry obgui "Open Babel" ${PN}
		doicon "${DISTDIR}"/${PN}.png
	fi
}

pkg_postinst() {
	use wxwidgets && xdg_desktop_database_update
}

pkg_postrm() {
	use wxwidgets && xdg_desktop_database_update
}