sci-chemistry/openbabel: Fix openmp support, add a desktop file.

Closes: https://bugs.gentoo.org/659148
Package-Manager: Portage-2.3.76, Repoman-2.3.17
Signed-off-by: Pacho Ramos <pacho@gentoo.org>

diff --git a/sci-chemistry/openbabel/Manifest b/sci-chemistry/openbabel/Manifest
index ac268758e8cb44175c88780de3d4ad699d97aeb0..b22751d4a860b0690220c635667ab0e296bf9ee0 100644 (file)
--- a/sci-chemistry/openbabel/Manifest
+++ b/sci-chemistry/openbabel/Manifest
@@ -1 +1,2 @@
 DIST openbabel-2.4.1.tar.gz 11618304 BLAKE2B 8fc051e83add9be6456e281a109bd6bbec282a64ffc83309819f0decbf167b4914fbb7f1966e95e103f268754045b804317f51c79a952ace707c6af2bd320125 SHA512 427e678f0a911bd27b9a8a05e60b6e09f113be4e5dd180daaf80c28d06368e52b57501261755ab3817a8d31f2754db24471fd0ceee706d029386d6f70800e9c6
+DIST openbabel.png 29060 BLAKE2B 8d217d92125cc73462437411dd4e0cc05179cb0934f5ed15a307acc6b549b8ebab250a48a05ef7657f48c6df394f37da9b659de61efb1477b79b573a5b393ad3 SHA512 bbcaaa37663b526c9038ccb9edaf05ccc3ad1a861739a737f05f363098d8402a10b36e341fcc0aca636e809c6c32db99bf987b41719a0c756bf5e31444d3eb70

diff --git a/sci-chemistry/openbabel/openbabel-2.4.1-r1.ebuild b/sci-chemistry/openbabel/openbabel-2.4.1-r1.ebuild
new file mode 100644 (file)
index 0000000..0834c41
--- /dev/null
+++ b/sci-chemistry/openbabel/openbabel-2.4.1-r1.ebuild
@@ -0,0 +1,101 @@
+# Copyright 1999-2019 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+WX_GTK_VER="3.0"
+
+inherit cmake-utils desktop eutils wxwidgets
+
+DESCRIPTION="Interconverts file formats used in molecular modeling"
+HOMEPAGE="http://openbabel.org/wiki/Main_Page"
+SRC_URI="
+       mirror://sourceforge/openbabel/${P}.tar.gz
+       https://openbabel.org/docs/dev/_static/babel130.png -> ${PN}.png
+"
+
+# See src/CMakeLists.txt for LIBRARY_VERSION
+SLOT="0/5.0.0"
+LICENSE="GPL-2"
+KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~ppc-macos"
+IUSE="doc openmp test wxwidgets"
+
+RDEPEND="
+       dev-cpp/eigen:3
+       dev-libs/libxml2:2
+       sci-libs/inchi
+       sys-libs/zlib
+       wxwidgets? ( x11-libs/wxGTK:${WX_GTK_VER}[X] )
+"
+DEPEND="${RDEPEND}"
+BDEPEND="
+       >=dev-util/cmake-2.4.8
+       doc? ( app-doc/doxygen )
+"
+
+DOCS=( AUTHORS NEWS.md README.md THANKS doc/dioxin.{inc,mol2} doc/README.{dioxin.pov,povray} )
+
+PATCHES=(
+       "${FILESDIR}"/${PN}-2.3.2-gcc-6_and_7-backport.patch
+       "${FILESDIR}"/${P}-gcc-8.patch
+)
+
+pkg_setup() {
+       if use openmp; then
+               if [[ $(tc-getCC) == *gcc ]] && ! tc-has-openmp; then
+                       ewarn "OpenMP is not available in your current selected gcc"
+                       die "need openmp capable gcc"
+               fi
+               FORTRAN_NEED_OPENMP=1
+       fi
+}
+
+src_prepare() {
+       sed \
+               -e '/__GNUC__/s:== 4:>= 4:g' \
+               -i include/openbabel/shared_ptr.h || die
+       cmake-utils_src_prepare
+}
+
+src_configure() {
+       use wxwidgets && setup-wxwidgets
+       local mycmakeargs=(
+               -DOPENBABEL_USE_SYSTEM_INCHI=ON
+               -DENABLE_OPENMP=$(usex openmp)
+               -DBUILD_GUI=$(usex wxwidgets)
+       )
+
+       cmake-utils_src_configure
+}
+
+src_install() {
+       docinto html
+       dodoc doc/{*.html,*.png}
+       if use doc ; then
+               docinto html/API
+               dodoc -r doc/API/html/*
+       fi
+
+       make_desktop_entry obgui "Open Babel" "${PN}"
+       doicon "${DISTDIR}/${PN}.png"
+
+       cmake-utils_src_install
+}
+
+src_test() {
+       local mycmakeargs=(
+               -DOPENBABEL_USE_SYSTEM_INCHI=ON
+               -DPYTHON_EXECUTABLE=false
+               -DOPENMP=$(usex openmp)
+               -DBUILD_GUI=$(usex wxwidgets)
+               -DTESTS=$(usex test)
+       )
+
+       cmake-utils_src_configure
+       cmake-utils_src_compile
+       cmake-utils_src_test -E py
+}
+
+pkg_postinst() {
+       optfeature "perl support" sci-chemistry/openbabel-perl
+       optfeature "python support" sci-chemistry/openbabel-python
+}