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:
Anna (cybertailor) Vyalkova
2024-07-09 20:56:46 +05:00
parent e9427f8954
commit 1a76004eaa
3 changed files with 20 additions and 21 deletions

View File

@@ -4,7 +4,7 @@
EAPI=8
PYTHON_COMPAT=( python3_{10..12} )
BOINC_APP_OPTIONAL="true"
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"
@@ -15,14 +15,11 @@ S="${WORKDIR}/${PN}-v${PV}"
LICENSE="LGPL-3 ZLIB"
SLOT="0/${PV}"
KEYWORDS="~amd64"
IUSE="apidoc boinc cpu_flags_x86_sse2 doc test"
IUSE="apidoc cpu_flags_x86_sse2 doc test"
# Flaky tests
RESTRICT="test"
RDEPEND="
boinc? ( sci-misc/boinc-wrapper )
"
DEPEND="
dev-cpp/eigen:3
>=dev-cpp/indicators-2.3-r1
@@ -58,6 +55,8 @@ 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
@@ -77,7 +76,7 @@ src_prepare() {
src_configure() {
# very weird directory layout
local emesonargs=(
--prefix="${INSTALL_PREFIX}"
--prefix="${INSTALL_PREFIX:?}"
$(meson_use apidoc)
$(meson_use doc)
$(meson_use test tests)
@@ -90,22 +89,22 @@ src_configure() {
src_install() {
meson_src_install
python_optimize "${D}${INSTALL_PREFIX}"/bin
python_optimize "${D}${INSTALL_PREFIX:?}"/bin
if use boinc; then
doappinfo "${FILESDIR}"/app_info_${PV}.xml
dowrapper cmdock-l
boinc_install_appinfo "${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
newexe "${D}${INSTALL_PREFIX}"/bin/cmdock cmdock-${PV}
doexe "${D}${INSTALL_PREFIX:?}"/bin/cmdock
# install a blank file
touch "${T}"/docking_out || die
insinto "$(get_project_root)"
insopts --owner root --group boinc
doins "${T}"/docking_out
insopts -m 0644 --owner root --group boinc
newins - docking_out
fi
}

View File

@@ -1,22 +1,22 @@
<app_info>
<app>
<name>cmdock-l</name>
<user_friendly_name>CurieMarieDock 0.2.0 long tasks</user_friendly_name>
<user_friendly_name>CurieMarieDock @PV@ long tasks</user_friendly_name>
</app>
<file_info>
<name>cmdock-l_wrapper_@PV@</name>
<name>cmdock-l_wrapper</name>
<sticky/>
<executable/>
</file_info>
<file_info>
<name>cmdock-@PV@</name>
<name>cmdock</name>
<sticky/>
<executable/>
</file_info>
<file_info>
<name>cmdock-l_job_@PV@.xml</name>
<name>cmdock-l_job.xml</name>
<sticky/>
</file_info>
<file_info>
@@ -28,16 +28,16 @@
<app_name>cmdock-l</app_name>
<version_num>100</version_num>
<file_ref>
<file_name>cmdock-l_wrapper_@PV@</file_name>
<file_name>cmdock-l_wrapper</file_name>
<main_program/>
</file_ref>
<file_ref>
<file_name>cmdock-@PV@</file_name>
<file_name>cmdock</file_name>
<open_name>cmdock</open_name>
<copy_file/>
</file_ref>
<file_ref>
<file_name>cmdock-l_job_@PV@.xml</file_name>
<file_name>cmdock-l_job.xml</file_name>
<open_name>job.xml</open_name>
<copy_file/>
</file_ref>

View File

@@ -2,7 +2,7 @@
<task>
<application>cmdock</application>
<stdout_filename>docking_log</stdout_filename>
<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>
<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>
<checkpoint_filename>docking_out.chk</checkpoint_filename>
<fraction_done_filename>docking_out.progress</fraction_done_filename>
<setenv>CMDOCK_ROOT=@PREFIX@</setenv>