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sci-biology/cmdock: boinc fixes
* Update cmdline to the upstream current. Particularly, the option that causes CmDock to get stuck in an infinite loop in 1-5% of runs is removed. * Sync with boinc-app.eclass updates. Closes: https://bugs.gentoo.org/935231 Signed-off-by: Anna (cybertailor) Vyalkova <cyber+gentoo@sysrq.in>
This commit is contained in:
@@ -4,7 +4,7 @@
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EAPI=8
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EAPI=8
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PYTHON_COMPAT=( python3_{10..12} )
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PYTHON_COMPAT=( python3_{10..12} )
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BOINC_APP_OPTIONAL="true"
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BOINC_APP_OPTIONAL=1
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inherit boinc-app flag-o-matic meson optfeature python-any-r1
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inherit boinc-app flag-o-matic meson optfeature python-any-r1
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DESCRIPTION="Program for docking ligands to proteins and nucleic acids"
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DESCRIPTION="Program for docking ligands to proteins and nucleic acids"
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@@ -15,14 +15,11 @@ S="${WORKDIR}/${PN}-v${PV}"
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LICENSE="LGPL-3 ZLIB"
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LICENSE="LGPL-3 ZLIB"
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SLOT="0/${PV}"
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SLOT="0/${PV}"
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KEYWORDS="~amd64"
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KEYWORDS="~amd64"
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IUSE="apidoc boinc cpu_flags_x86_sse2 doc test"
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IUSE="apidoc cpu_flags_x86_sse2 doc test"
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# Flaky tests
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# Flaky tests
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RESTRICT="test"
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RESTRICT="test"
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RDEPEND="
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boinc? ( sci-misc/boinc-wrapper )
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"
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DEPEND="
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DEPEND="
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dev-cpp/eigen:3
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dev-cpp/eigen:3
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>=dev-cpp/indicators-2.3-r1
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>=dev-cpp/indicators-2.3-r1
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@@ -58,6 +55,8 @@ is to attach it to SiDock@home BOINC project."
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INSTALL_PREFIX="${EPREFIX}/opt/${P}"
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INSTALL_PREFIX="${EPREFIX}/opt/${P}"
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boinc-app_add_deps
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python_check_deps() {
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python_check_deps() {
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use doc || return 0
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use doc || return 0
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@@ -77,7 +76,7 @@ src_prepare() {
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src_configure() {
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src_configure() {
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# very weird directory layout
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# very weird directory layout
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local emesonargs=(
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local emesonargs=(
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--prefix="${INSTALL_PREFIX}"
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--prefix="${INSTALL_PREFIX:?}"
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$(meson_use apidoc)
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$(meson_use apidoc)
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$(meson_use doc)
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$(meson_use doc)
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$(meson_use test tests)
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$(meson_use test tests)
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@@ -90,22 +89,22 @@ src_configure() {
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src_install() {
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src_install() {
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meson_src_install
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meson_src_install
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python_optimize "${D}${INSTALL_PREFIX}"/bin
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python_optimize "${D}${INSTALL_PREFIX:?}"/bin
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if use boinc; then
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if use boinc; then
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doappinfo "${FILESDIR}"/app_info_${PV}.xml
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boinc_install_appinfo "${FILESDIR}"/app_info_0.2.0-r1.xml
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dowrapper cmdock-l
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boinc_install_wrapper cmdock-l_wrapper \
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"${FILESDIR}"/cmdock-l_job_0.2.0-r1.xml cmdock-l_job.xml
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# install cmdock executable
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# install cmdock executable
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exeinto "$(get_project_root)"
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exeinto "$(get_project_root)"
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exeopts --owner root --group boinc
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exeopts --owner root --group boinc
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newexe "${D}${INSTALL_PREFIX}"/bin/cmdock cmdock-${PV}
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doexe "${D}${INSTALL_PREFIX:?}"/bin/cmdock
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# install a blank file
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# install a blank file
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touch "${T}"/docking_out || die
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insinto "$(get_project_root)"
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insinto "$(get_project_root)"
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insopts --owner root --group boinc
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insopts -m 0644 --owner root --group boinc
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doins "${T}"/docking_out
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newins - docking_out
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fi
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fi
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}
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}
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@@ -1,22 +1,22 @@
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<app_info>
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<app_info>
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<app>
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<app>
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<name>cmdock-l</name>
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<name>cmdock-l</name>
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<user_friendly_name>CurieMarieDock 0.2.0 long tasks</user_friendly_name>
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<user_friendly_name>CurieMarieDock @PV@ long tasks</user_friendly_name>
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</app>
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</app>
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<file_info>
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<file_info>
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<name>cmdock-l_wrapper_@PV@</name>
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<name>cmdock-l_wrapper</name>
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<sticky/>
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<sticky/>
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<executable/>
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<executable/>
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</file_info>
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</file_info>
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<file_info>
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<file_info>
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<name>cmdock-@PV@</name>
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<name>cmdock</name>
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<sticky/>
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<sticky/>
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<executable/>
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<executable/>
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</file_info>
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</file_info>
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<file_info>
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<file_info>
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<name>cmdock-l_job_@PV@.xml</name>
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<name>cmdock-l_job.xml</name>
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<sticky/>
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<sticky/>
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</file_info>
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</file_info>
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<file_info>
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<file_info>
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@@ -28,16 +28,16 @@
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<app_name>cmdock-l</app_name>
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<app_name>cmdock-l</app_name>
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<version_num>100</version_num>
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<version_num>100</version_num>
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<file_ref>
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<file_ref>
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<file_name>cmdock-l_wrapper_@PV@</file_name>
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<file_name>cmdock-l_wrapper</file_name>
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<main_program/>
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<main_program/>
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</file_ref>
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</file_ref>
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<file_ref>
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<file_ref>
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<file_name>cmdock-@PV@</file_name>
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<file_name>cmdock</file_name>
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<open_name>cmdock</open_name>
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<open_name>cmdock</open_name>
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<copy_file/>
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<copy_file/>
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</file_ref>
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</file_ref>
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<file_ref>
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<file_ref>
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<file_name>cmdock-l_job_@PV@.xml</file_name>
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<file_name>cmdock-l_job.xml</file_name>
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<open_name>job.xml</open_name>
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<open_name>job.xml</open_name>
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<copy_file/>
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<copy_file/>
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</file_ref>
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</file_ref>
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@@ -2,7 +2,7 @@
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<task>
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<task>
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<application>cmdock</application>
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<application>cmdock</application>
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<stdout_filename>docking_log</stdout_filename>
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<stdout_filename>docking_log</stdout_filename>
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<command_line>-c -j 1 -b 1 -x -r target.prm -p "@PREFIX@/data/scripts/dock.prm" -f htvs.ptc -i ligands.sdf -o docking_out</command_line>
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<command_line>-c -j 1 -b 1 -r target.prm -p "@PREFIX@/data/scripts/dock.prm" -f htvs.ptc -i ligands.sdf -o docking_out</command_line>
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<checkpoint_filename>docking_out.chk</checkpoint_filename>
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<checkpoint_filename>docking_out.chk</checkpoint_filename>
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<fraction_done_filename>docking_out.progress</fraction_done_filename>
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<fraction_done_filename>docking_out.progress</fraction_done_filename>
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<setenv>CMDOCK_ROOT=@PREFIX@</setenv>
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<setenv>CMDOCK_ROOT=@PREFIX@</setenv>
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