Mercurial > repos > galaxyp > openms_mapaligneridentification
view test-data.sh @ 9:77b66c1c5415 draft default tip
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 5c080b1e2b99f1c88f4557e9fec8c45c9d23b906
author | galaxyp |
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date | Fri, 14 Jun 2024 21:29:16 +0000 |
parents | 8434f070e939 |
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#!/usr/bin/env bash # set -x VERSION=3.1 FILETYPES="aux/filetypes.txt" CONDAPKG="https://anaconda.org/bioconda/openms/3.1.0/download/linux-64/openms-3.1.0-h8964181_1.tar.bz2" # install conda if [ -z "$tmp" ]; then tmp=$(mktemp -d) created="yes" fi export OPENMSGIT="$tmp/OpenMS$VERSION.0-git" export OPENMSPKG="$tmp/OpenMS$VERSION-pkg/" export OPENMSENV="OpenMS$VERSION-env" if [ -z "$CTDCONVERTER" ]; then export CTDCONVERTER="$tmp/CTDConverter" fi if [[ -z "$1" ]]; then autotests="/dev/null" else autotests="$1" fi if type conda > /dev/null; then true else wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh bash Miniconda3-latest-Linux-x86_64.sh -b -p "$tmp/miniconda" source "$tmp/miniconda/bin/activate" fi eval "$(conda shell.bash hook)" ############################################################################### ## get ## - conda environment (for executing the binaries) and ## - the git clone of OpenMS (for generating the tests) ############################################################################### echo "Clone OpenMS $VERSION sources" if [[ ! -d $OPENMSGIT ]]; then if [[ "$created" == "yes" ]]; then GIT_DIR=$(mktemp -d --dry-run) GIT_EXTRA_OPTS="--separate-git-dir=$GIT_DIR" fi git clone -b release/$VERSION.0 --depth 1 --recurse-submodules=THIRDPARTY --shallow-submodules $GIT_EXTRA_OPTS https://github.com/OpenMS/OpenMS.git $OPENMSGIT ## save some space by just keeping the needed binaries find $OPENMSGIT/THIRDPARTY/ -type f -not \( -name maracluster -o -name spectrast \) -delete find $OPENMSGIT/THIRDPARTY/ -empty -type d -delete if [[ "$created" == "yes" ]]; then rm -rf $GIT_DIR fi else cd $OPENMSGIT git pull origin release/$VERSION.0 cd - fi echo "Create OpenMS $VERSION conda env" # TODO currently add lxml (needed by CTDConverter) # TODO for some reason a to recent openjdk is used if conda env list | grep "$OPENMSENV"; then true else conda create -y --quiet --solver libmamba --override-channels --strict-channel-priority --channel conda-forge --channel bioconda -n $OPENMSENV openms=$VERSION openms-thirdparty=$VERSION ctdopts=1.5 lxml # chmod -R u-w $OPENMSENV fi ############################################################################### ## get the ## - conda package (for easy access and listing of the OpenMS binaries), ############################################################################### echo "Download OpenMS $VERSION package $CONDAPKG" if [[ ! -d $OPENMSPKG ]]; then mkdir $OPENMSPKG wget -q -P $OPENMSPKG/ "$CONDAPKG" tar -xf $OPENMSPKG/"$(basename $CONDAPKG)" -C $OPENMSPKG/ rm $OPENMSPKG/"$(basename $CONDAPKG)" fi ############################################################################### ## Get python libaries for CTD -> Galaxy conversion ## TODO fix to main repo OR conda packkage if PRs are merged ############################################################################### echo "Clone CTDConverter" if [[ ! -d $CTDCONVERTER ]]; then #git clone https://github.com/WorkflowConversion/CTDConverter.git CTDConverter git clone -b topic/fix-selects2 https://github.com/bernt-matthias/CTDConverter.git $CTDCONVERTER else cd $CTDCONVERTER git pull origin topic/fix-selects2 cd - fi conda activate $OPENMSENV cd $CTDCONVERTER python -m pip install . --no-deps cd - conda deactivate # # ############################################################################### # # ## copy all the test data files to test-data # # ## most of it (outputs) will be overwritten later, but its needed for # # ## prepare_test_data # # ############################################################################### echo "Get test data" find test-data -type f,l,d ! -name "*fa" ! -name "*loc" ! -name "test-data" ! -name MetaboliteSpectralDB.mzML -delete cp $(find $OPENMSGIT/src/tests/topp/ -type f | grep -Ev "third_party_tests.cmake|CMakeLists.txt|check_ini") test-data/ cp -r $OPENMSGIT/share/OpenMS/MAPPING/ test-data/ cp -r $OPENMSGIT/share/OpenMS/CHEMISTRY test-data/ cp -r $OPENMSGIT/share/OpenMS/examples/ test-data/ if [ ! -f test-data/MetaboliteSpectralDB.mzML ]; then wget -nc https://raw.githubusercontent.com/sneumann/OpenMS/master/share/OpenMS/CHEMISTRY/MetaboliteSpectralDB.mzML # wget -nc https://abibuilder.cs.uni-tuebingen.de/archive/openms/Tutorials/Data/latest/Example_Data/Metabolomics/databases/MetaboliteSpectralDB.mzML mv MetaboliteSpectralDB.mzML test-data/ fi ln -fs TOFCalibration_ref_masses test-data/TOFCalibration_ref_masses.txt ln -fs TOFCalibration_const test-data/TOFCalibration_const.csv # if [ ! -d test-data/pepnovo_models/ ]; then # mkdir -p /tmp/pepnovo # wget -nc http://proteomics.ucsd.edu/Software/PepNovo/PepNovo.20120423.zip # unzip PepNovo.20120423.zip -d /tmp/pepnovo/ # mv /tmp/pepnovo/Models test-data/pepnovo_models/ # rm PepNovo.20120423.zip # rm -rf /tmp/pepnovo # fi ############################################################################### ## generate ctd files using the binaries in the conda package ############################################################################### echo "Create CTD files" conda activate $OPENMSENV rm -rf ctd mkdir -p ctd for i in $OPENMSPKG/bin/* do b=$(basename $i) echo $b $b -write_ctd ctd/ sed -i -e 's/²/^2/' ctd/$b.ctd done ############################################################################### ## fix ini files: OpenMS test data contains ini files with outdated ini files. ## e.g. variables might be in different nodes, outdated variables present, new ## variables missing, ... ## OpenMS tools fix this on the fly (so its no problem for the OpenMS tests) ## but it is for the generation of the tests ## see https://github.com/OpenMS/OpenMS/issues/4462 ############################################################################### echo "Update test INI files" for ini in test-data/*ini do tool=$(cat $ini | grep 'NODE name="' | head -n 1 | sed 's/.*name="\([^"]\+\)".*/\1/') bin=$(which $tool) if [[ -z $bin ]]; then >&2 echo "missing binary to convert $ini" continue fi cp $ini $ini.backup $bin -ini $ini -write_ini $ini > $ini.stdout 2> $ini.stderr if [[ "$?" -ne "0" ]]; then >&2 echo "could not convert $ini" fi done ############################################################################### ## create script to create results for the tests and run it ############################################################################### # parse data preparation calls from OpenMS sources for a tool with a given id function prepare_test_data { # id=$1 # | egrep -i "$id\_.*[0-9]+(_prepare\"|_convert)?" OLD_OSW_PARAM=$(cat $OPENMSGIT/src/tests/topp/CMakeLists.txt |sed 's/#.*$//'| sed 's/^\s*//; s/\s*$//' |awk '{printf("%s@NEWLINE@", $0)}' | sed 's/)@NEWLINE@/)\n/g' | sed 's/@NEWLINE@/ /g' | grep OLD_OSW_PARAM | head -n 1 | sed 's/^[^"]\+//; s/)$//; s/"//g') # TODO SiriusAdapter depends on online service which may timeout .. so keep disabled https://github.com/OpenMS/OpenMS/pull/5010 cat $OPENMSGIT/src/tests/topp/CMakeLists.txt $OPENMSGIT/src/tests/topp/THIRDPARTY/third_party_tests.cmake | sed "s/\${OLD_OSW_PARAM}/$OLD_OSW_PARAM/" | grep -v "\.ini\.json" | sed 's/.ini.json /ini /' | sed 's/#.*$//'| sed 's/^\s*//; s/\s*$//' | grep -v "^$" | awk '{printf("%s@NEWLINE@", $0)}' | sed 's/)@NEWLINE@/)\n/g' | sed 's/@NEWLINE@/ /g' | sed 's/degenerate_cases\///' | egrep -v "WRITEINI|WRITECTD|INVALIDVALUE|DIFF" | grep add_test | egrep "TOPP|UTILS" | sed 's@${DATA_DIR_SHARE}/@@g;'| sed 's@${TMP_RIP_PATH}@./@g'| sed 's@TOFCalibration_ref_masses @TOFCalibration_ref_masses.txt @g; s@TOFCalibration_const @TOFCalibration_const.csv @'| sed 's/\("TOPP_SiriusAdapter_4".*\)-sirius:database all\(.*\)/\1-sirius:database pubchem\2/' | while read line do test_id=$(echo "$line" | sed 's/add_test(//; s/"//g; s/)[^)]*$//; s/\${TOPP_BIN_PATH}\///g;s/\${DATA_DIR_TOPP}\///g; s#THIRDPARTY/##g' | cut -d" " -f1) if grep -lq "$test_id"'\".* PROPERTIES WILL_FAIL 1' $OPENMSGIT/src/tests/topp/CMakeLists.txt $OPENMSGIT/src/tests/topp/THIRDPARTY/third_party_tests.cmake; then >&2 echo " skip failing "$test_id continue fi line=$(echo "$line" | sed 's/add_test("//; s/)[^)]*$//; s/\${TOPP_BIN_PATH}\///g;s/\${DATA_DIR_TOPP}\///g; s#THIRDPARTY/##g' | cut -d" " -f2-) # line="$(fix_tmp_files $line)" echo 'echo executing "'$test_id'"' echo "$line > $test_id.stdout 2> $test_id.stderr" echo "if [[ \"\$?\" -ne \"0\" ]]; then >&2 echo '$test_id failed'; >&2 echo -e \"stderr:\n\$(cat $test_id.stderr | sed 's/^/ /')\"; echo -e \"stdout:\n\$(cat $test_id.stdout)\";fi" done } echo "Create test shell script" echo -n "" > prepare_test_data.sh echo 'export COMET_BINARY="comet"' >> prepare_test_data.sh echo 'export CRUX_BINARY="crux"' >> prepare_test_data.sh echo 'export FIDOCHOOSEPARAMS_BINARY="FidoChooseParameters"' >> prepare_test_data.sh echo 'export FIDO_BINARY="Fido"' >> prepare_test_data.sh echo 'export LUCIPHOR_BINARY="$(dirname $(realpath $(which luciphor2)))/luciphor2.jar"' >> prepare_test_data.sh echo 'export MARACLUSTER_BINARY="'"$OPENMSGIT"'/THIRDPARTY/Linux/64bit/MaRaCluster/maracluster"'>> prepare_test_data.sh echo 'export MSFRAGGER_BINARY="/home/berntm/Downloads/MSFragger-3.5/MSFragger-3.5.jar"'>> prepare_test_data.sh echo 'export MSGFPLUS_BINARY="$(msgf_plus -get_jar_path)"' >> prepare_test_data.sh echo 'export MYRIMATCH_BINARY="myrimatch"'>> prepare_test_data.sh echo 'export NOVOR_BINARY="/home/berntm/Downloads/novor/lib/novor.jar"' >> prepare_test_data.sh echo 'export PERCOLATOR_BINARY="percolator"'>> prepare_test_data.sh echo 'export SIRIUS_BINARY="$(which sirius)"' >> prepare_test_data.sh echo 'export SPECTRAST_BINARY="'"$OPENMSGIT"'/THIRDPARTY/Linux/64bit/SpectraST/spectrast"' >> prepare_test_data.sh echo 'export XTANDEM_BINARY="xtandem"' >> prepare_test_data.sh echo 'export THERMORAWFILEPARSER_BINARY="ThermoRawFileParser.exe"' >> prepare_test_data.sh echo 'export SAGE_BINARY=sage' >> prepare_test_data.sh prepare_test_data >> prepare_test_data.sh #tmp_test_data.sh echo "Execute test shell script" chmod u+x prepare_test_data.sh cd ./test-data || exit ../prepare_test_data.sh cd - || exit # ############################################################################### # ## create/update test data for the manually generated tests # ## - run convert once with the manual tests only and # ## - update test-data (needs to run 2x) # ############################################################################### echo "Execute test shell script for manually curated tests" chmod u+x prepare_test_data_manual.sh cd ./test-data || exit ../prepare_test_data_manual.sh cd - || exit ############################################################################### ## auto generate tests ############################################################################### echo "Write test macros to $autotests" echo "<macros>" > "$autotests" for i in $(ls ctd/*ctd) do b=$(basename "$i" .ctd) ./get_tests.py --id "$b" --cmake "$OPENMSGIT"/src/tests/topp/CMakeLists.txt "$OPENMSGIT"/src/tests/topp/THIRDPARTY/third_party_tests.cmake >> "$autotests" wc -l "$autotests" done echo "</macros>" >> "$autotests" # tests for tools using output_prefix parameters can not be auto generated # hence we output the tests for manual curation in macros_test.xml # and remove them from the autotests # -> OpenSwathFileSplitter IDRipper MzMLSplitter SeedListGenerator # TODO reevaluate in >2.8 # - https://github.com/OpenMS/OpenMS/pull/5873 # - https://github.com/OpenMS/OpenMS/pull/5912 # # Furthermore we remove tests for tools without binaries in conda # -> MSFragger MaRaClusterAdapter NovorAdapter # # not able to specify composite test data # -> SpectraSTSearchAdapter echo "Discard some tests" if [[ ! -z "$1" ]]; then echo "" > macros_discarded_auto.xml for i in OpenSwathFileSplitter IDRipper MzMLSplitter SeedListGenerator MSFraggerAdapter MaRaClusterAdapter NovorAdapter SpectraSTSearchAdapter do echo "<xml name=\"manutest_$i\">" >> macros_discarded_auto.xml xmlstarlet sel -t -c "/macros/xml[@name='autotest_$i']/test" macros_autotest.xml >> macros_discarded_auto.xml echo "</xml>" >> macros_discarded_auto.xml xmlstarlet ed -d "/macros/xml[@name='autotest_$i']/test" macros_autotest.xml > tmp mv tmp macros_autotest.xml done >&2 echo "discarded autogenerated macros for curation in macros_discarded_auto.xml" fi conda deactivate ## remove broken symlinks in test-data find test-data/ -xtype l -delete if [[ "$created" == "yes" ]]; then echo "Removing temporary directory" rm -rf "$tmp" fi