commit: 2999a4ed11a7d01eecdf64b0321fcfcbeb924abb
Author: Eli Schwartz <eschwartz <AT> gentoo <DOT> org>
AuthorDate: Tue Sep 9 05:09:45 2025 +0000
Commit: Eli Schwartz <eschwartz <AT> gentoo <DOT> org>
CommitDate: Tue Sep 9 20:52:39 2025 +0000
URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=2999a4ed
sci-physics/espresso: add 4.2.2
Signed-off-by: Eli Schwartz <eschwartz <AT> gentoo.org>
sci-physics/espresso/Manifest | 1 +
sci-physics/espresso/espresso-4.2.2.ebuild | 154 +++++++++++++++++++++++++++++
2 files changed, 155 insertions(+)
diff --git a/sci-physics/espresso/Manifest b/sci-physics/espresso/Manifest
index 8fc3c5ca8d45..d69858c4c98e 100644
--- a/sci-physics/espresso/Manifest
+++ b/sci-physics/espresso/Manifest
@@ -1 +1,2 @@
DIST espresso-4.2.0.tar.gz 14000445 BLAKE2B
79de0e364cd932e534b0e1ee9433ae90e4deeb1ade262aa6877a30c8656f03155ca77b8feafdd5607f83e36ee4f47ad7ec28be353bc3358216a9c9f8c0902323
SHA512
b80afb1bef57911fd79b88378a5b2e31b07a18d415fe17fcd5ed28fb448eeca5922f98af8df42117e9e869645765d55ecfb3aae615fa6a53c915f7d8a63081c5
+DIST espresso-4.2.2.tar.gz 13463564 BLAKE2B
c67d41f975c16bae701602a410e10ec787618d3f7a800b9c4d6cc2c3757091fd3ab5d108b239ccf5961590f1206b9a042be06700e54bdf900cb10292aece2434
SHA512
874137d11d6403c9a4c944ecb847ca2e83cc13d9299672028d5c889d8c8c055d77ce02edda341b5b749166a4cacc65b9947b659fe3c02684087328c024a32487
diff --git a/sci-physics/espresso/espresso-4.2.2.ebuild
b/sci-physics/espresso/espresso-4.2.2.ebuild
new file mode 100644
index 000000000000..faa88fa89fb1
--- /dev/null
+++ b/sci-physics/espresso/espresso-4.2.2.ebuild
@@ -0,0 +1,154 @@
+# Copyright 1999-2025 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+PYTHON_COMPAT=( python3_{9..12} )
+
+inherit cmake cuda python-single-r1 savedconfig
+
+DESCRIPTION="Extensible Simulation Package for Research on Soft matter"
+HOMEPAGE="https://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}/${P}.tar.gz";
+ KEYWORDS="~amd64 ~x86 ~amd64-linux"
+ S="${WORKDIR}/${PN}"
+fi
+
+LICENSE="GPL-3"
+SLOT="0"
+IUSE="cuda doc examples +fftw +hdf5 test"
+RESTRICT="!test? ( test )"
+
+REQUIRED_USE="
+ ${PYTHON_REQUIRED_USE}"
+
+RDEPEND="
+ ${PYTHON_DEPS}
+ $(python_gen_cond_dep '
+ >=dev-python/cython-0.26.1[${PYTHON_USEDEP}]
+ <dev-python/numpy-2[${PYTHON_USEDEP}]
+ ')
+ cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
+ fftw? ( sci-libs/fftw:3.0 )
+ dev-libs/boost:=[mpi]
+ hdf5? ( <sci-libs/hdf5-1.13:=[mpi] )
+"
+
+DEPEND="${RDEPEND}
+ doc? (
+ app-text/doxygen[dot]
+ dev-texlive/texlive-latexextra
+ virtual/latex-base
+ )
+ test? (
+ $(python_gen_cond_dep '
+ dev-python/scipy[${PYTHON_USEDEP}]
+ ')
+ )
+"
+
+DOCS=( AUTHORS NEWS Readme.md ChangeLog )
+
+PATCHES=(
+ "${FILESDIR}/${PN}-4.2.0-fix-disable-test.patch"
+
"${FILESDIR}"/0001-allow-building-test-deps-without-running-ctest-indir.patch
+)
+
+src_prepare() {
+ use cuda && cuda_src_prepare
+ cmake_src_prepare
+
+ # These produce tests that aren't run by "make check", but ctest picks
+ # them up by default, against upstream's intention.
+ cd testsuite || die
+ cmake_comment_add_subdirectory cmake scripts
+}
+
+src_configure() {
+ local mycmakeargs=(
+ -DWITH_CUDA=$(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)
+ )
+ cmake_src_configure
+}
+
+src_compile() {
+ cmake_src_compile
+ use doc && cmake_build doxygen
+ [[ ${PV} = 9999 ]] && use doc && cmake_build ug dg tutorials
+}
+
+src_test() {
+ CMAKE_SKIP_TESTS=(
+ # These 13 tests fail with
+ # "The MPI_Type_free() function was called before MPI_INIT was
invoked."
+ #
+ # I do not know why. But, we didn't used to run any tests at
all,
+ # so, baby steps.
+ SingleReaction_test
+ reaction_methods_utils_test
+ rotation_test
+ grid_test
+ Lattice_test
+ lb_exceptions
+ thermostats_test
+ bonded_interactions_map_test
+ ObjectHandle_test
+ AutoParameters_test
+ Accumulators_test
+ Constraints_test
+ Actors_test
+ )
+
+ # testsuite uses exclude_from_all, and lists all targets as deps for
their custom rule
+ cmake_build check
+ cmake_src_test
+}
+
+src_install() {
+ local i docdir="${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
+}
