diff --git a/sci-biology/cmdock/cmdock-0.2.0-r2.ebuild b/sci-biology/cmdock/cmdock-0.2.0-r2.ebuild deleted file mode 100644 index 1b0157ac30..0000000000 --- a/sci-biology/cmdock/cmdock-0.2.0-r2.ebuild +++ /dev/null @@ -1,118 +0,0 @@ -# Copyright 2021-2024 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=8 - -PYTHON_COMPAT=( python3_12 ) -BOINC_APP_OPTIONAL=1 -inherit boinc-app flag-o-matic meson optfeature python-any-r1 - -DESCRIPTION="Program for docking ligands to proteins and nucleic acids" -HOMEPAGE="https://gitlab.com/Jukic/cmdock" -SRC_URI="https://gitlab.com/Jukic/${PN}/-/archive/v${PV}/${PN}-v${PV}.tar.bz2" -S="${WORKDIR}/${PN}-v${PV}" - -LICENSE="LGPL-3 ZLIB" -SLOT="0/${PV}" -KEYWORDS="~amd64" -IUSE="apidoc cpu_flags_x86_sse2 doc test" - -# Flaky tests -RESTRICT="test" - -DEPEND=" - dev-cpp/eigen:3 - >=dev-cpp/indicators-2.3-r1 - >=dev-cpp/pcg-cpp-0.98.1_p20210406-r1 - >=dev-libs/cxxopts-3 -" -BDEPEND=" - apidoc? ( - app-text/doxygen - dev-texlive/texlive-fontutils - ) - doc? ( - $(python_gen_any_dep ' - dev-python/insipid-sphinx-theme[${PYTHON_USEDEP}] - dev-python/sphinx[${PYTHON_USEDEP}] - ') - ) - test? ( ${PYTHON_DEPS} ) -" - -PATCHES=( - "${FILESDIR}"/${P}-include.patch - "${FILESDIR}"/${P}-cxxopts.patch -) - -DOCS=( README.md changelog.md ) - -BOINC_MASTER_URL="https://www.sidock.si/sidock/" -BOINC_INVITATION_CODE="Crunch_4Science" -BOINC_APP_HELPTEXT=\ -"The easiest way to do something useful with this application -is to attach it to SiDock@home BOINC project." - -INSTALL_PREFIX="${EPREFIX}/opt/${P}" - -boinc-app_add_deps - -python_check_deps() { - use doc || return 0 - - python_has_version "dev-python/sphinx[${PYTHON_USEDEP}]" && - python_has_version "dev-python/insipid-sphinx-theme[${PYTHON_USEDEP}]" -} - -foreach_wrapper_job() { - sed -e "s:@PREFIX@:${INSTALL_PREFIX}:g" -i "${1}" || die -} - -src_prepare() { - default - python_fix_shebang "${S}"/bin -} - -src_configure() { - # very weird directory layout - local emesonargs=( - --prefix="${INSTALL_PREFIX:?}" - $(meson_use apidoc) - $(meson_use doc) - $(meson_use test tests) - -Ddocdir="${EPREFIX}"/usr/share/doc/${PF} - ) - meson_src_configure - - use cpu_flags_x86_sse2 || append-cppflags "-DBUNDLE_NO_SSE" -} - -src_install() { - meson_src_install - python_optimize "${D}${INSTALL_PREFIX:?}"/bin - - if use boinc; then - boinc_install_appinfo "${FILESDIR}"/app_info_0.2.0-r1.xml - boinc_install_wrapper cmdock-l_wrapper \ - "${FILESDIR}"/cmdock-l_job_0.2.0-r1.xml cmdock-l_job.xml - - # install cmdock executable - exeinto "$(get_project_root)" - exeopts --owner root --group boinc - doexe "${D}${INSTALL_PREFIX:?}"/bin/cmdock - - # install a blank file - insinto "$(get_project_root)" - insopts -m 0644 --owner root --group boinc - newins - docking_out - fi -} - -pkg_postinst() { - optfeature "sdtether.py and sdrmsd.py scripts" "dev-python/numpy sci-chemistry/openbabel[python]" - use boinc && boinc-app_pkg_postinst -} - -pkg_postrm() { - use boinc && boinc-app_pkg_postrm -} diff --git a/sci-biology/cmdock/cmdock-0.2.0-r3.ebuild b/sci-biology/cmdock/cmdock-0.2.0-r4.ebuild similarity index 76% rename from sci-biology/cmdock/cmdock-0.2.0-r3.ebuild rename to sci-biology/cmdock/cmdock-0.2.0-r4.ebuild index 394b454452..7df9beea5e 100644 --- a/sci-biology/cmdock/cmdock-0.2.0-r3.ebuild +++ b/sci-biology/cmdock/cmdock-0.2.0-r4.ebuild @@ -3,7 +3,7 @@ EAPI=8 -PYTHON_COMPAT=( python3_{12..13} ) +PYTHON_COMPAT=( python3_{12..14} ) BOINC_APP_OPTIONAL=1 inherit boinc-app flag-o-matic meson optfeature python-any-r1 @@ -13,18 +13,20 @@ SRC_URI="https://gitlab.com/Jukic/${PN}/-/archive/v${PV}/${PN}-v${PV}.tar.bz2" S="${WORKDIR}/${PN}-v${PV}" LICENSE="LGPL-3 ZLIB" -SLOT="0/${PV}" +SLOT="0" KEYWORDS="~amd64" IUSE="apidoc cpu_flags_x86_sse2 doc test" # Flaky tests RESTRICT="test" +RDEPEND="dev-libs/icu:=" DEPEND=" + ${RDEPEND} dev-cpp/eigen:3 >=dev-cpp/indicators-2.3-r1 >=dev-cpp/pcg-cpp-0.98.1_p20210406-r1 - >=dev-libs/cxxopts-3 + >=dev-libs/cxxopts-3.1[icu] " BDEPEND=" apidoc? ( @@ -48,7 +50,6 @@ PATCHES=( DOCS=( README.md changelog.md ) BOINC_MASTER_URL="https://www.sidock.si/sidock/" -BOINC_INVITATION_CODE="Crunch_4Science" BOINC_APP_HELPTEXT=\ "The easiest way to do something useful with this application is to attach it to SiDock@home BOINC project." @@ -74,13 +75,28 @@ src_prepare() { } src_configure() { - # very weird directory layout + mkdir "${T}/pkg-config" || die + export PKG_CONFIG_PATH="${T}/pkg-config${PKG_CONFIG_PATH+:${PKG_CONFIG_PATH}}" + cat >> "${T}/pkg-config/pcg-cpp.pc" <<-EOF || die + Name: pcg-cpp + Version: 9999 + Description: + EOF + cat >> "${T}/pkg-config/icu-cu.pc" <<-EOF || die + Name: icu-cu + Version: 9999 + Description: + Requires: icu-uc + EOF + + # extremely weird directory layout local emesonargs=( --prefix="${INSTALL_PREFIX:?}" $(meson_use apidoc) $(meson_use doc) $(meson_use test tests) -Ddocdir="${EPREFIX}"/usr/share/doc/${PF} + -Dcpp_std=c++17 ) meson_src_configure @@ -92,16 +108,16 @@ src_install() { python_optimize "${D}${INSTALL_PREFIX:?}"/bin if use boinc; then - boinc_install_appinfo "${FILESDIR}"/app_info_0.2.0-r1.xml - boinc_install_wrapper cmdock-l_wrapper \ - "${FILESDIR}"/cmdock-l_job_0.2.0-r1.xml cmdock-l_job.xml + boinc_install_appinfo "${FILESDIR}"/app_info_0.2.0-r2.xml + boinc_install_wrapper cmdock_wrapper \ + "${FILESDIR}"/sidock_job_0.2.0.xml sidock_job.xml - # install cmdock executable + # install the main executable exeinto "$(get_project_root)" exeopts --owner root --group boinc doexe "${D}${INSTALL_PREFIX:?}"/bin/cmdock - # install a blank file + # install an empty file insinto "$(get_project_root)" insopts -m 0644 --owner root --group boinc newins - docking_out diff --git a/sci-biology/cmdock/files/app_info_0.2.0-r1.xml b/sci-biology/cmdock/files/app_info_0.2.0-r2.xml similarity index 67% rename from sci-biology/cmdock/files/app_info_0.2.0-r1.xml rename to sci-biology/cmdock/files/app_info_0.2.0-r2.xml index b9eb040fbd..fed302a07a 100644 --- a/sci-biology/cmdock/files/app_info_0.2.0-r1.xml +++ b/sci-biology/cmdock/files/app_info_0.2.0-r2.xml @@ -1,11 +1,11 @@ - cmdock-l - CurieMarieDock @PV@ long tasks + sidock + SiDock@home CurieMarieDock - cmdock-l_wrapper + cmdock_wrapper @@ -16,7 +16,7 @@ - cmdock-l_job.xml + sidock_job.xml @@ -25,19 +25,19 @@ - cmdock-l + sidock 100 - cmdock-l_wrapper + cmdock_wrapper cmdock - cmdock + sidock - cmdock-l_job.xml + sidock_job.xml job.xml @@ -46,5 +46,6 @@ docking_out + diff --git a/sci-biology/cmdock/files/cmdock-l_job_0.2.0-r1.xml b/sci-biology/cmdock/files/sidock_job_0.2.0.xml similarity index 94% rename from sci-biology/cmdock/files/cmdock-l_job_0.2.0-r1.xml rename to sci-biology/cmdock/files/sidock_job_0.2.0.xml index 6d626fb826..99d3627add 100644 --- a/sci-biology/cmdock/files/cmdock-l_job_0.2.0-r1.xml +++ b/sci-biology/cmdock/files/sidock_job_0.2.0.xml @@ -1,6 +1,6 @@ - cmdock + sidock docking_log -c -j 1 -b 1 -r target.prm -p "@PREFIX@/data/scripts/dock.prm" -f htvs.ptc -i ligands.sdf -o docking_out docking_out.chk diff --git a/sci-biology/cmdock/metadata.xml b/sci-biology/cmdock/metadata.xml index 3a84323920..234b93fc4c 100644 --- a/sci-biology/cmdock/metadata.xml +++ b/sci-biology/cmdock/metadata.xml @@ -7,7 +7,7 @@ Jukic/cmdock - https://gitlab.com/Jukic/cmdock/-/issues + https://gitlab.com/Jukic/cmdock/-/work_items https://rxdock.gitlab.io/documentation/devel/html/