sci-physics/espresso: update to version 4.2.0

Closes: https://bugs.gentoo.org/846287
Closes: https://bugs.gentoo.org/811186
Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>

4 files changed, 153 insertions, 14 deletions

diff --git a/sci-physics/espresso/Manifest b/sci-physics/espresso/Manifest
index 366b7e767003..949e4ac778c0 100644
--- a/sci-physics/espresso/Manifest
+++ b/sci-physics/espresso/Manifest
@@ -1 +1,2 @@
 DIST espresso-4.1.3.tar.gz 16947336 BLAKE2B 14d3513eda87f62a8473a0cac0c273b3590bf78ed48b96e76d10c106713f7bbd7d37de951bd3d9210062b34c02bd83a68f3aaf1ca8215ed1dcde590e4e99b113 SHA512 1fe82683eddb7bfd9bae6e446b0f42a50087d755995963905cd419473ad17b204f20049d0cf4af9264898dd6fee36f02744b38fa45cd0e33086374cf2aebd934
+DIST espresso-4.2.0.tar.gz 14000445 BLAKE2B 79de0e364cd932e534b0e1ee9433ae90e4deeb1ade262aa6877a30c8656f03155ca77b8feafdd5607f83e36ee4f47ad7ec28be353bc3358216a9c9f8c0902323 SHA512 b80afb1bef57911fd79b88378a5b2e31b07a18d415fe17fcd5ed28fb448eeca5922f98af8df42117e9e869645765d55ecfb3aae615fa6a53c915f7d8a63081c5
diff --git a/sci-physics/espresso/espresso-4.2.0.ebuild b/sci-physics/espresso/espresso-4.2.0.ebuild
new file mode 100644
index 000000000000..fb6b55b2bc12
--- /dev/null
+++ b/sci-physics/espresso/espresso-4.2.0.ebuild
@@ -0,0 +1,124 @@
+# Copyright 1999-2022 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+PYTHON_COMPAT=( python3_{8..11} )
+CMAKE_MAKEFILE_GENERATOR="emake"
+
+inherit cmake cuda python-single-r1 savedconfig
+
+DESCRIPTION="Extensible Simulation Package for Research on Soft matter"
+HOMEPAGE="http://espressomd.org"
+
+if [[ ${PV} = 9999 ]]; then
+	EGIT_REPO_URI="https://github.com/${PN}md/${PN}.git"
+	EGIT_BRANCH="python"
+	inherit git-r3
+else
+	SRC_URI="https://github.com/${PN}md/${PN}/releases/download/${PV}/${P}.tar.gz"
+	KEYWORDS="~amd64 ~x86 ~amd64-linux"
+fi
+S="${WORKDIR}/${PN}"
+
+LICENSE="GPL-3"
+SLOT="0"
+IUSE="cuda doc examples +fftw +hdf5 test"
+
+# unittest_decorators not packaged
+RESTRICT="test"
+
+REQUIRED_USE="
+	${PYTHON_REQUIRED_USE}"
+
+RDEPEND="
+	${PYTHON_DEPS}
+	$(python_gen_cond_dep '
+		>=dev-python/cython-0.26.1[${PYTHON_USEDEP}]
+		dev-python/numpy[${PYTHON_USEDEP}]
+	')
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
+	fftw? ( sci-libs/fftw:3.0 )
+	dev-libs/boost:=[mpi]
+	hdf5? ( sci-libs/hdf5:=[mpi] )
+"
+
+DEPEND="${RDEPEND}
+	doc? (
+		app-doc/doxygen[dot]
+		dev-texlive/texlive-latexextra
+		virtual/latex-base
+	)
+"
+
+DOCS=( AUTHORS NEWS Readme.md ChangeLog )
+
+PATCHES=(
+	"${FILESDIR}/${P}-fix-disable-test.patch"
+)
+
+src_prepare() {
+	use cuda && cuda_src_prepare
+	cmake_src_prepare
+}
+
+src_configure() {
+	mycmakeargs=(
+		-DWITH_CUDA=$(usex cuda)
+		-DPYTHON_EXECUTABLE="${PYTHON}"
+		-DWITH_TESTS=$(usex test)
+		-DINSTALL_PYPRESSO=OFF
+		-DCMAKE_DISABLE_FIND_PACKAGE_FFTW3=$(usex !fftw)
+		-DWITH_HDF5=$(usex hdf5)
+		-DCMAKE_DISABLE_FIND_PACKAGE_HDF5=$(usex !hdf5)
+		-DCMAKE_SKIP_RPATH=YES
+	)
+	cmake_src_configure
+}
+
+src_compile() {
+	cmake_src_compile
+	use doc && cmake_build doxygen
+	[[ ${PV} = 9999 ]] && use doc && cmake_build ug dg tutorials
+}
+
+src_test() {
+	LD_PRELOAD="${BUILD_DIR}/src/core/Espresso_core.so" cmake_src_test
+}
+
+src_install() {
+	local i docdir="${S}"
+
+	cmake_src_install
+
+	python_optimize
+
+	insinto /usr/share/${PN}/
+	doins "${BUILD_DIR}/myconfig-sample.hpp"
+
+	save_config "${BUILD_DIR}/src/config/myconfig-final.hpp"
+
+	if use doc; then
+		dodoc -r "${BUILD_DIR}/doc/doxygen/html"
+	fi
+
+	if use examples; then
+		insinto "/usr/share/${PN}/examples/python"
+		doins -r samples/${i}/.
+	fi
+}
+
+pkg_postinst() {
+	echo
+	elog "Please read and cite:"
+	elog "ESPResSo, Comput. Phys. Commun. 174(9) ,704, 2006."
+	elog "https://dx.doi.org/10.1016/j.cpc.2005.10.005"
+	echo
+	elog "If you need more features, change"
+	elog "/etc/portage/savedconfig/${CATEGORY}/${PF}"
+	elog "and reemerge with USE=savedconfig"
+	echo
+	elog "For a full feature list see:"
+	elog "/usr/share/${PN}/myconfig-sample.hpp"
+	echo
+}
diff --git a/sci-physics/espresso/espresso-9999.ebuild b/sci-physics/espresso/espresso-9999.ebuild
index 19e9be04e85a..0373c76056bf 100644
--- a/sci-physics/espresso/espresso-9999.ebuild
+++ b/sci-physics/espresso/espresso-9999.ebuild
@@ -1,9 +1,9 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
 
-PYTHON_COMPAT=( python3_{8,9} )
+PYTHON_COMPAT=( python3_{8..11} )
 CMAKE_MAKEFILE_GENERATOR="emake"
 
 inherit cmake cuda python-single-r1 savedconfig
@@ -19,11 +19,14 @@ else
 	SRC_URI="https://github.com/${PN}md/${PN}/releases/download/${PV}/${P}.tar.gz"
 	KEYWORDS="~amd64 ~x86 ~amd64-linux"
 fi
+S="${WORKDIR}/${PN}"
 
 LICENSE="GPL-3"
 SLOT="0"
 IUSE="cuda doc examples +fftw +hdf5 test"
-RESTRICT="!test? ( test )"
+
+# unittest_decorators not packaged
+RESTRICT="test"
 
 REQUIRED_USE="
 	${PYTHON_REQUIRED_USE}"
@@ -37,17 +40,18 @@ RDEPEND="
 	cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
 	fftw? ( sci-libs/fftw:3.0 )
 	dev-libs/boost:=[mpi]
-	hdf5? ( sci-libs/hdf5:=[mpi] )"
+	hdf5? ( sci-libs/hdf5:=[mpi] )
+"
 
 DEPEND="${RDEPEND}
 	doc? (
 		app-doc/doxygen[dot]
 		dev-texlive/texlive-latexextra
-		virtual/latex-base )"
+		virtual/latex-base
+	)
+"
 
-DOCS=( AUTHORS NEWS README ChangeLog )
-
-S="${WORKDIR}/${PN}"
+DOCS=( AUTHORS NEWS Readme.md ChangeLog )
 
 src_prepare() {
 	use cuda && cuda_src_prepare
@@ -74,6 +78,10 @@ src_compile() {
 	[[ ${PV} = 9999 ]] && use doc && cmake_build ug dg tutorials
 }
 
+src_test() {
+	LD_PRELOAD="${BUILD_DIR}/src/core/Espresso_core.so" cmake_src_test
+}
+
 src_install() {
 	local i docdir="${S}"
 
@@ -85,12 +93,6 @@ src_install() {
 	save_config "${BUILD_DIR}/src/config/myconfig-final.hpp"
 
 	if use doc; then
-		[[ ${PV} = 9999 ]] && docdir="${BUILD_DIR}"
-		newdoc "${docdir}"/doc/dg/dg.pdf developer_guide.pdf
-		newdoc "${docdir}"/doc/ug/ug.pdf user_guide.pdf
-		for i in "${docdir}/doc/tutorials/python"/*/[0-9]*.pdf; do
-			newdoc "${i}" "tutorial_${i##*/}"
-		done
 		dodoc -r "${BUILD_DIR}/doc/doxygen/html"
 	fi
 
diff --git a/sci-physics/espresso/files/espresso-4.2.0-fix-disable-test.patch b/sci-physics/espresso/files/espresso-4.2.0-fix-disable-test.patch
new file mode 100644
index 000000000000..83c133df4bdd
--- /dev/null
+++ b/sci-physics/espresso/files/espresso-4.2.0-fix-disable-test.patch
@@ -0,0 +1,12 @@
+diff --git a/src/script_interface/CMakeLists.txt b/src/script_interface/CMakeLists.txt
+index a799571..9d03f33 100644
+--- a/src/script_interface/CMakeLists.txt
++++ b/src/script_interface/CMakeLists.txt
+@@ -54,4 +54,6 @@ target_link_libraries(
+ target_include_directories(Espresso_script_interface
+                            PUBLIC ${CMAKE_SOURCE_DIR}/src)
+ 
+-add_subdirectory(tests)
++if(WITH_TESTS)
++  add_subdirectory(tests)
++endif(WITH_TESTS)