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changeset 0:f483ffdc7014 draft default tip

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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 5c080b1e2b99f1c88f4557e9fec8c45c9d23b906
author galaxyp
date Fri, 14 Jun 2024 21:32:42 +0000
parents
children
files JSONExporter.xml fill_ctd.py get_tests.py macros.xml prepare_test_data_manual.sh readme.md test-data.sh test-data/pepnovo_models.loc test-data/random.fa test-data/random_RNA.fa tool-data/pepnovo_models.loc.sample tool_data_table_conf.xml.sample tool_data_table_conf.xml.test
diffstat 13 files changed, 1424 insertions(+), 0 deletions(-) [+]
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/JSONExporter.xml	Fri Jun 14 21:32:42 2024 +0000
@@ -0,0 +1,101 @@
+<!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTDConverter.-->
+<!--Proposed Tool Section: [[for Developers]]-->
+<tool id="JSONExporter" name="JSONExporter" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="21.05">
+  <description>Exports .oms (SQLite) files in JSON format</description>
+  <macros>
+    <token name="@EXECUTABLE@">JSONExporter</token>
+    <import>macros.xml</import>
+  </macros>
+  <expand macro="requirements"/>
+  <expand macro="stdio"/>
+  <command detect_errors="exit_code"><![CDATA[@QUOTE_FOO@
+@EXT_FOO@
+#import re
+
+## Preprocessing
+mkdir in &&
+cp '$in' 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)' &&
+mkdir out &&
+
+## Main program call
+
+set -o pipefail &&
+@EXECUTABLE@ -write_ctd ./ &&
+python3 '$__tool_directory__/fill_ctd.py' '@EXECUTABLE@.ctd' '$args_json' '$hardcoded_json' &&
+@EXECUTABLE@ -ini @EXECUTABLE@.ctd
+-in
+'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)'
+-out
+'out/output.${gxy2omsext("json")}'
+
+## Postprocessing
+&& mv 'out/output.${gxy2omsext("json")}' '$out'
+#if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
+  && mv '@EXECUTABLE@.ctd' '$ctd_out'
+#end if]]></command>
+  <configfiles>
+    <inputs name="args_json" data_style="paths"/>
+    <configfile name="hardcoded_json"><![CDATA[{"log": "log.txt", "threads": "\${GALAXY_SLOTS:-1}", "no_progress": true}]]></configfile>
+  </configfiles>
+  <inputs>
+    <param argument="-in" type="data" format="sqlite" label="Input file" help=" select sqlite data sets(s)"/>
+    <expand macro="adv_opts_macro">
+      <param argument="-force" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Overrides tool-specific checks" help=""/>
+      <param argument="-test" type="hidden" value="False" label="Enables the test mode (needed for internal use only)" help="" optional="true">
+        <expand macro="list_string_san" name="test"/>
+      </param>
+    </expand>
+    <param name="OPTIONAL_OUTPUTS" type="select" optional="true" multiple="true" label="Optional outputs">
+      <option value="ctd_out_FLAG">Output used ctd (ini) configuration file</option>
+    </param>
+  </inputs>
+  <outputs>
+    <data name="out" label="${tool.name} on ${on_string}: out" format="json"/>
+    <data name="ctd_out" format="xml" label="${tool.name} on ${on_string}: ctd">
+      <filter>OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS</filter>
+    </data>
+  </outputs>
+  <tests>
+    <!-- TOPP_JSONExporter_1 -->
+    <test expect_num_outputs="2">
+      <section name="adv_opts">
+        <param name="force" value="false"/>
+        <param name="test" value="true"/>
+      </section>
+      <param name="in" value="JSONExporter_protein.oms"/>
+      <output name="out" value="JSONExporter_1_output.json" compare="sim_size" delta_frac="0.7" ftype="json"/>
+      <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
+      <output name="ctd_out" ftype="xml">
+        <assert_contents>
+          <is_valid_xml/>
+        </assert_contents>
+      </output>
+      <assert_stdout>
+        <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
+      </assert_stdout>
+    </test>
+    <!-- TOPP_JSONExporter_2 -->
+    <test expect_num_outputs="2">
+      <section name="adv_opts">
+        <param name="force" value="false"/>
+        <param name="test" value="true"/>
+      </section>
+      <param name="in" value="JSONExporter_RNA.oms"/>
+      <output name="out" value="JSONExporter_2_output.json" compare="sim_size" delta_frac="0.7" ftype="json"/>
+      <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
+      <output name="ctd_out" ftype="xml">
+        <assert_contents>
+          <is_valid_xml/>
+        </assert_contents>
+      </output>
+      <assert_stdout>
+        <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
+      </assert_stdout>
+    </test>
+  </tests>
+  <help><![CDATA[Exports .oms (SQLite) files in JSON format
+
+
+For more information, visit https://openms.de/doxygen/release/3.1.0/html/TOPP_JSONExporter.html]]></help>
+  <expand macro="references"/>
+</tool>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/fill_ctd.py	Fri Jun 14 21:32:42 2024 +0000
@@ -0,0 +1,197 @@
+import collections
+import json
+import operator
+import os
+import re
+import subprocess
+import sys
+from functools import reduce  # forward compatibility for Python 3
+
+from CTDopts.CTDopts import (
+    _Choices,
+    _InFile,
+    _Null,
+    _NumericRange,
+    CTDModel
+)
+
+
+def getFromDict(dataDict, mapList):
+    return reduce(operator.getitem, mapList, dataDict)
+
+
+def setInDict(dataDict, mapList, value):
+    getFromDict(dataDict, mapList[:-1])[mapList[-1]] = value
+
+
+def mergeDicts(d, e):
+    """
+    insert values from the dict e into dict d
+    no values of d are overwritten
+    """
+    for k, v in e.items():
+        if (k in d and isinstance(d[k], dict) and isinstance(e[k], collections.abc.Mapping)):
+            mergeDicts(d[k], e[k])
+        elif k not in d:
+            d[k] = e[k]
+        else:
+            sys.stderr.write("fill_ctd.py: could not merge key %s for %s in %s" % (k, d, e))
+            sys.exit(1)
+
+
+def _json_object_hook_noenvlookup(d):
+    return _json_object_hook(d, envlookup=False)
+
+
+def _json_object_hook(d, envlookup=True):
+    """
+    wee helper to transform the json written by galaxy
+    while loading
+    - True/False (bool objects) -> "true"/"false" (lowercase string)
+    - data inputs with multiple and optional true give [None] if no file is given -> []
+    - None -> "" (empty string)
+    - replace bash expressions (if envlookup is True):
+      - environment variables (need to consist capital letters and _) by their value
+      - expressions
+    """
+    for k in d.keys():
+        # if type(d[k]) is bool:
+        #     d[k] = str(d[k]).lower()
+        # else
+        if type(d[k]) is list and len(d[k]) == 1 and d[k][0] is None:
+            d[k] = []
+        elif d[k] is None:
+            d[k] = ""
+        elif envlookup and type(d[k]) is str and d[k].startswith("$"):
+            m = re.fullmatch(r"\$([A-Z_]+)", d[k])
+            if m:
+                d[k] = os.environ.get(m.group(1), "")
+                continue
+            m = re.fullmatch(r"\$(\{[A-Z_]+):-(.*)\}", d[k])
+            if m:
+                d[k] = os.environ.get(m.group(1), m.group(2))
+                continue
+
+            try:
+                p = subprocess.run("echo %s" % d[k], shell=True, check=True, stdout=subprocess.PIPE, encoding="utf8")
+                d[k] = p.stdout.strip()
+            except subprocess.CalledProcessError:
+                sys.stderr.write("fill_ctd error: Could not evaluate %s" % d[k])
+                continue
+    return d
+
+
+def qstring2list(qs):
+    """
+    transform a space separated string that is quoted by " into a list
+    """
+    lst = list()
+    qs = qs.split(" ")
+    quoted = False
+    for p in qs:
+        if p == "":
+            continue
+        if p.startswith('"') and p.endswith('"'):
+            lst.append(p[1:-1])
+        elif p.startswith('"'):
+            quoted = True
+            lst.append(p[1:] + " ")
+        elif p.endswith('"'):
+            quoted = False
+            lst[-1] += p[:-1]
+        else:
+            if quoted:
+                lst[-1] += p + " "
+            else:
+                lst.append(p)
+    return lst
+
+
+def fix_underscores(args):
+    if type(args) is dict:
+        for k in list(args.keys()):
+            v = args[k]
+            if type(v) is dict:
+                fix_underscores(args[k])
+            if k.startswith("_"):
+                args[k[1:]] = v
+                del args[k]
+    elif type(args) is list:
+        for i, v in enumerate(args):
+            if type(v) is dict:
+                fix_underscores(args[i])
+
+
+input_ctd = sys.argv[1]
+
+# load user specified parameters from json
+with open(sys.argv[2]) as fh:
+    args = json.load(fh, object_hook=_json_object_hook_noenvlookup)
+
+# load hardcoded parameters from json
+with open(sys.argv[3]) as fh:
+    hc_args = json.load(fh, object_hook=_json_object_hook)
+
+# insert the hc_args into the args
+mergeDicts(args, hc_args)
+
+# put the contents of the advanced options section into the main dict
+if "adv_opts" in args:
+    args.update(args["adv_opts"])
+    del args["adv_opts"]
+
+# IDMapper has in and spectra:in params, in is used in out as format_source",
+# which does not work in Galaxy: https://github.com/galaxyproject/galaxy/pull/9493"
+# therefore hardcoded params change the name of spectra:in to spectra:_in
+# which is corrected here again
+# TODO remove once PR is in and adapt profile accordingly
+fix_underscores(args)
+
+model = CTDModel(from_file=input_ctd)
+
+# transform values from json that correspond to
+# - old style booleans (string + restrictions) -> transformed to a str
+# - new style booleans that get a string (happens for hidden parameters [-test])
+#   are transformed to a bool
+# - unrestricted ITEMLIST which are represented as strings
+#   ("=quoted and space separated) in Galaxy -> transform to lists
+# - optional data input parameters that have defaults and for which no
+#   value is given -> overwritte with the default
+for p in model.get_parameters():
+
+    # check if the parameter is in the arguments from the galaxy tool
+    # (from the json file(s)), since advanced parameters are absent
+    # if the conditional is set to basic parameters
+    try:
+        getFromDict(args, p.get_lineage(name_only=True))
+    except KeyError:
+        # few tools use dashes in parameters which are automatically replaced
+        # by underscores by Galaxy. in these cases the dictionary needs to be
+        # updated (better: then dash and the underscore variant are in the dict)
+        # TODO might be removed later https://github.com/OpenMS/OpenMS/pull/4529
+        try:
+            lineage = [_.replace("-", "_") for _ in p.get_lineage(name_only=True)]
+            val = getFromDict(args, lineage)
+        except KeyError:
+            continue
+        else:
+            setInDict(args, p.get_lineage(name_only=True), val)
+
+    if p.type is str and type(p.restrictions) is _Choices and set(p.restrictions.choices) == set(["true", "false"]):
+        v = getFromDict(args, p.get_lineage(name_only=True))
+        setInDict(args, p.get_lineage(name_only=True), str(v).lower())
+    elif p.type is bool:
+        v = getFromDict(args, p.get_lineage(name_only=True))
+        if isinstance(v, str):
+            v = (v.lower() == "true")
+            setInDict(args, p.get_lineage(name_only=True), v)
+    elif p.is_list and (p.restrictions is None or type(p.restrictions) is _NumericRange):
+        v = getFromDict(args, p.get_lineage(name_only=True))
+        if type(v) is str:
+            setInDict(args, p.get_lineage(name_only=True), qstring2list(v))
+    elif p.type is _InFile and not (p.default is None or type(p.default) is _Null):
+        v = getFromDict(args, p.get_lineage(name_only=True))
+        if v in [[], ""]:
+            setInDict(args, p.get_lineage(name_only=True), p.default)
+
+model.write_ctd(input_ctd, arg_dict=args)
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/get_tests.py	Fri Jun 14 21:32:42 2024 +0000
@@ -0,0 +1,344 @@
+#!/usr/bin/env python
+
+import argparse
+import os.path
+import re
+import shlex
+import sys
+import tempfile
+from typing import (
+    Dict,
+    List,
+    Optional,
+    TextIO,
+    Tuple,
+)
+
+from ctdconverter.common.utils import (
+    ParameterHardcoder,
+    parse_hardcoded_parameters,
+    parse_input_ctds,
+)
+from ctdconverter.galaxy.converter import convert_models
+from CTDopts.CTDopts import (
+    CTDModel,
+    ModelTypeError,
+    Parameters,
+)
+
+SKIP_LIST = [
+    r"_prepare\"",
+    r"_convert",
+    r"WRITEINI",
+    r"WRITECTD",
+    r"INVALIDVALUE",
+    r"\.ini\.json",
+    r"OpenSwathMzMLFileCacher .*-convert_back",  # - OpenSwathMzMLFileCacher with -convert_back argument https://github.com/OpenMS/OpenMS/issues/4399
+    r"MaRaClusterAdapter.*-consensus_out",  # - MaRaCluster with -consensus_out (parameter blacklister: https://github.com/OpenMS/OpenMS/issues/4456)
+    r"FileMerger_1_input1.dta2d.*FileMerger_1_input2.dta ",  # - FileMerger with mixed dta dta2d input (ftype can not be specified in the test, dta can not be sniffed)
+    r'^(TOPP_OpenSwathAnalyzer_test_3|TOPP_OpenSwathAnalyzer_test_4)$',  # no  suppert for cached mzML
+    r'TOPP_SiriusAdapter_[0-9]+$',  # Do not test SiriusAdapter https://github.com/OpenMS/OpenMS/issues/7000 .. will be removed anyway
+    r'TOPP_AssayGeneratorMetabo_(7|8|9|10|11|12|13|14|15|16|17|18)$'  # Skip AssayGeneratorMetabo tests using Sirius  https://github.com/OpenMS/OpenMS/issues/7150 (will be replaced by two tools)
+]
+
+
+def get_failing_tests(cmake: List[str]) -> List[str]:
+    failing_tests = []
+    re_fail = re.compile(r"set_tests_properties\(\"([^\"]+)\" PROPERTIES WILL_FAIL 1\)")
+
+    for cmake in args.cmake:
+        with open(cmake) as cmake_fh:
+            for line in cmake_fh:
+                match = re_fail.search(line)
+                if match:
+                    failing_tests.append(match.group(1))
+    return failing_tests
+
+
+def fix_tmp_files(line: str, diff_pairs: Dict[str, str]) -> str:
+    """
+    OpenMS tests output to tmp files and compare with FuzzyDiff to the expected file.
+    problem: the extension of the tmp files is unusable for test generation.
+    unfortunately the extensions used in the DIFF lines are not always usable for the CLI
+    (e.g. for prepare_test_data, e.g. CLI expects csv but test file is txt)
+    this function replaces the tmp file by the expected file.
+    """
+    cmd = shlex.split(line)
+    for i, e in enumerate(cmd):
+        if e in diff_pairs:
+            dst = os.path.join("test-data", diff_pairs[e])
+            if os.path.exists(dst):
+                os.unlink(dst)
+            sys.stderr.write(f"symlink {e} {dst}\n")
+            os.symlink(e, dst)
+            cmd[i] = diff_pairs[e]
+    return shlex.join(cmd)
+
+
+def get_ini(line: str, tool_id: str) -> Tuple[str, str]:
+    """
+    if there is an ini file then we use this to generate the test
+    otherwise the ctd file is used
+    other command line parameters are inserted later into this xml
+    """
+    cmd = shlex.split(line)
+    ini = None
+    for i, e in enumerate(cmd):
+        if e == "-ini":
+            ini = cmd[i + 1]
+            cmd = cmd[:i] + cmd[i + 2:]
+    if ini:
+        return os.path.join("test-data", ini), shlex.join(cmd)
+    else:
+        return os.path.join("ctd", f"{tool_id}.ctd"), line
+
+
+def unique_files(line: str):
+    """
+    some tests use the same file twice which does not work in planemo tests
+    hence we create symlinks for each file used twice
+    """
+    cmd = shlex.split(line)
+    # print(f"{cmd}")
+    files = {}
+    # determine the list of indexes where each file argument (anything appearing in test-data/) appears
+    for idx, e in enumerate(cmd):
+        p = os.path.join("test-data", e)
+        if not os.path.exists(p) and not os.path.islink(p):
+            continue
+        try:
+            files[e].append(idx)
+        except KeyError:
+            files[e] = [idx]
+    # print(f"{files=}")
+    for f in files:
+        if len(files[f]) < 2:
+            continue
+        for i, idx in enumerate(files[f]):
+            f_parts = f.split(".")
+            f_parts[0] = f"{f_parts[0]}_{i}"
+            new_f = ".".join(f_parts)
+            # if os.path.exists(os.path.join("test-data", new_f)):
+            #     os.unlink(os.path.join("test-data", new_f))
+            sys.stderr.write(
+                f'\tsymlink {os.path.join("test-data", new_f)} {f}\n'
+            )
+            try:
+                os.symlink(f, os.path.join("test-data", new_f))
+            except FileExistsError:
+                pass
+            cmd[idx] = new_f
+    return shlex.join(cmd)
+
+
+def fill_ctd_clargs(ini: str, line: str, ctd_tmp: TextIO) -> None:
+    cmd = shlex.split(line)
+
+    # load CTDModel
+    ini_model = None
+    try:
+        ini_model = CTDModel(from_file=ini)
+    except ModelTypeError:
+        pass
+    try:
+        ini_model = Parameters(from_file=ini)
+    except ModelTypeError:
+        pass
+    assert ini_model is not None, "Could not parse %s, seems to be no CTD/PARAMS" % (
+        args.ini_file
+    )
+
+    # get a dictionary of the ctd arguments where the values of the parameters
+    # given on the command line are overwritten
+    ini_values = ini_model.parse_cl_args(cl_args=cmd, ignore_required=True)
+    ini_model.write_ctd(ctd_tmp, ini_values)
+
+
+def process_test_line(
+    id: str,
+    line: str,
+    failing_tests: List[str],
+    skip_list: List[str],
+    diff_pairs: Dict[str, str],
+) -> Optional[str]:
+
+    re_test_id = re.compile(r"add_test\(\"([^\"]+)\" ([^ ]+) (.*)")
+    re_id_out_test = re.compile(r"_out_?[0-9]?")
+
+    # TODO auto extract from  set(OLD_OSW_PARAM ... lin
+    line = line.replace(
+        "${OLD_OSW_PARAM}",
+        " -test -mz_extraction_window 0.05 -mz_extraction_window_unit Th -ms1_isotopes 0 -Scoring:TransitionGroupPicker:compute_peak_quality -Scoring:Scores:use_ms1_mi false -Scoring:Scores:use_mi_score false",
+    )
+
+    line = line.replace("${TOPP_BIN_PATH}/", "")
+    line = line.replace("${DATA_DIR_TOPP}/", "")
+    line = line.replace("THIRDPARTY/", "")
+    line = line.replace("${DATA_DIR_SHARE}/", "")
+    # IDRipper PATH gets empty causing problems. TODO But overall the option needs to be handled differently
+    line = line.replace("${TMP_RIP_PATH}/", "")
+    # some input files are originally in a subdir (degenerated cases/), but not in test-data
+    line = line.replace("degenerate_cases/", "")
+    # determine the test and tool ids and remove the 1) add_test("TESTID" 2) trailing )
+    match = re_test_id.match(line)
+    if not match:
+        sys.exit(f"Ill formated test line {line}\n")
+    test_id = match.group(1)
+    tool_id = match.group(2)
+
+    line = f"{match.group(2)} {match.group(3)}"
+
+    if test_id in failing_tests:
+        sys.stderr.write(f"    skip failing {test_id} {line}\n")
+        return
+
+    if id != tool_id:
+        sys.stderr.write(f"    skip {test_id} ({id} != {tool_id}) {line}\n")
+        return
+
+    if re_id_out_test.search(test_id):
+        sys.stderr.write(f"    skip {test_id} {line}\n")
+        return
+
+    for skip in skip_list:
+        if re.search(skip, line):
+            return
+        if re.search(skip, test_id):
+            return
+
+    line = fix_tmp_files(line, diff_pairs)
+    # print(f"fix {line=}")
+    line = unique_files(line)
+    # print(f"unq {line=}")
+    ini, line = get_ini(line, tool_id)
+
+    from dataclasses import dataclass, field
+
+    @dataclass
+    class CTDConverterArgs:
+        input_files: list
+        output_destination: str
+        default_executable_path: Optional[str] = None
+        hardcoded_parameters: Optional[str] = None
+        parameter_hardcoder: Optional[ParameterHardcoder] = None
+        xsd_location: Optional[str] = None
+        formats_file: Optional[str] = None
+        add_to_command_line: str = ""
+        required_tools_file: Optional[str] = None
+        skip_tools_file: Optional[str] = None
+        macros_files: Optional[List[str]] = field(default_factory=list)
+        test_macros_files: Optional[List[str]] = field(default_factory=list)
+        test_macros_prefix: Optional[List[str]] = field(default_factory=list)
+        test_test: bool = False
+        test_only: bool = False
+        test_unsniffable: Optional[List[str]] = field(default_factory=list)
+        test_condition: Optional[List[str]] = ("compare=sim_size", "delta_frac=0.05")
+        tool_version: str = None
+        tool_profile: str = None
+        bump_file: str = None
+
+    # create an ini/ctd file where the values are equal to the arguments from the command line
+    # and transform it to xml
+    test = [f"<!-- {test_id} -->\n"]
+    with tempfile.NamedTemporaryFile(
+        mode="w+", delete_on_close=False
+    ) as ctd_tmp, tempfile.NamedTemporaryFile(
+        mode="w+", delete_on_close=False
+    ) as xml_tmp:
+        fill_ctd_clargs(ini, line, ctd_tmp)
+        ctd_tmp.close()
+        xml_tmp.close()
+        parsed_ctd = parse_input_ctds(None, [ctd_tmp.name], xml_tmp.name, "xml")
+        ctd_args = CTDConverterArgs(
+            input_files=[ctd_tmp.name],
+            output_destination=xml_tmp.name,
+            macros_files=["macros.xml"],
+            skip_tools_file="aux/tools_blacklist.txt",
+            formats_file="aux/filetypes.txt",
+            # tool_conf_destination = "tool.conf",
+            hardcoded_parameters="aux/hardcoded_params.json",
+            tool_version="3.1",
+            test_only=True,
+            test_unsniffable=[
+                "csv",
+                "tsv",
+                "txt",
+                "dta",
+                "dta2d",
+                "edta",
+                "mrm",
+                "splib",
+            ],
+            test_condition=["compare=sim_size", "delta_frac=0.7"],
+        )
+        ctd_args.parameter_hardcoder = parse_hardcoded_parameters(
+            ctd_args.hardcoded_parameters
+        )
+        convert_models(ctd_args, parsed_ctd)
+        xml_tmp = open(xml_tmp.name, "r")
+        for l in xml_tmp:
+            test.append(l)
+
+    return "".join(test)
+
+
+parser = argparse.ArgumentParser(description="Create Galaxy tests for a OpenMS tools")
+parser.add_argument("--id", dest="id", help="tool id")
+parser.add_argument("--cmake", nargs="+", help="OpenMS test CMake files")
+args = parser.parse_args()
+sys.stderr.write(f"generate tests for {args.id}\n")
+
+re_comment = re.compile("#.*")
+re_empty_prefix = re.compile(r"^\s*")
+re_empty_suffix = re.compile(r"\s*$")
+re_add_test = re.compile(r"add_test\(\"(TOPP|UTILS)_.*/" + args.id)
+re_diff = re.compile(r"\$\{DIFF\}.* -in1 ([^ ]+) -in2 ([^ ]+)")
+failing_tests = get_failing_tests(args.cmake)
+tests = []
+
+# process the given CMake files and compile lists of
+# - test lines .. essentially add_test(...)
+# - and pairs of files that are diffed
+jline = ""
+test_lines = []
+diff_pairs = {}
+for cmake in args.cmake:
+    with open(cmake) as cmake_fh:
+        for line in cmake_fh:
+            # remove comments, empty prefixes and suffixes
+            line = re_comment.sub("", line)
+            line = re_empty_prefix.sub("", line)
+            line = re_empty_suffix.sub("", line)
+            # skip empty lines
+            if line == "":
+                continue
+
+            # join test statements that are split over multiple lines
+            if line.endswith(")"):
+                jline += " " + line[:-1]
+            else:
+                jline = line
+                continue
+            line, jline = jline.strip(), ""
+            match = re_diff.search(line)
+            if match:
+                in1 = match.group(1).split("/")[-1]
+                in2 = match.group(2).split("/")[-1]
+                if in1 != in2:
+                    diff_pairs[in1] = in2
+            elif re_add_test.match(line):
+                test_lines.append(line)
+
+for line in test_lines:
+    test = process_test_line(args.id, line, failing_tests, SKIP_LIST, diff_pairs)
+    if test:
+        tests.append(test)
+
+tests = "\n".join(tests)
+print(
+    f"""
+<xml name="autotest_{args.id}">
+{tests}
+</xml>
+"""
+)
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml	Fri Jun 14 21:32:42 2024 +0000
@@ -0,0 +1,125 @@
+<?xml version='1.0' encoding='UTF-8'?>
+<!-- CTD2Galaxy depends on this file and on the stdio, advanced_options macros!
+     You can edit this file to add your own macros, if you so desire, or you can
+     add additional macro files using the m/macros parameter -->
+<macros>
+  <token name="@TOOL_VERSION@">3.1</token>
+  <token name="@VERSION_SUFFIX@">0</token>
+  <token name="@TEST_DATA_LOCATION@"/>
+  <xml name="requirements">
+    <requirements>
+      <requirement type="package" version="@TOOL_VERSION@">openms</requirement>
+      <requirement type="package" version="@TOOL_VERSION@">openms-thirdparty</requirement>
+      <!-- omssa (which has been excluded from 3rdparty) and makeblastdb for OMSSAAdapter -->
+      <requirement type="package" version="2.14.1">blast</requirement>
+      <!--<requirement type="package" version="5.0.0">tpp</requirement>-->
+      <!-- for realpath (used e.g. in LuciphorAdapter) -->
+	  <!--<requirement type="package" version="8.25">coreutils</requirement>-->
+	  <requirement type="package" version="1.5">ctdopts</requirement>
+      <yield/>
+    </requirements>
+  </xml>
+  <xml name="stdio">
+    <stdio>
+      <regex match="std::bad_alloc" level="fatal_oom" description="Could not allocate memory"/>
+      <regex match="OutOfMemoryError" level="fatal_oom" description="Could not allocate memory"/>
+      <regex match="Could not allocate metaspace" level="fatal_oom" description="Java memory Exception"/>
+      <regex match="Cannot create VM thread" level="fatal_oom" description="Java memory Exception"/>
+      <regex match="qUncompress: could not allocate enough memory to uncompress data" level="fatal_oom" description="Java memory Exception"/>
+      <regex match="OMSSA ran out of RAM" level="fatal_oom" description="Could not allocate memory"/>
+      <regex match="comet' crashed hard (segfault-like). Please check the log." level="fatal_oom" description="Could not allocate memory"/>
+    </stdio>
+  </xml>
+  <xml name="references">
+    <citations>
+      <citation type="doi">doi:10.1186/1471-2105-9-163</citation>
+    </citations>
+  </xml>
+  <xml name="adv_opts_macro">
+    <section name="adv_opts" title="Advanced Options" expanded="false">
+      <yield/>
+    </section>
+  </xml>
+
+  <!-- sanitizers and validators -->
+  <xml name="list_string_val" token_name="">
+    <validator type="regex" message="parameter @NAME@: must not start with $">^[^$]</validator>
+    <validator type="regex" message="parameter @NAME@: a space separated list of string is needed (strings that contain spaces can be quoted with &quot;)">^ *((?:\"[^\"]*\" +)|(?:[^ \"]+ +))*((?:\"[^\"]*\")|(?:[^ \"]+)) *$</validator>
+  </xml>
+  <xml name="list_string_san">
+    <sanitizer>
+      <valid initial="string.printable">
+<!--        <remove value="'"/>-->
+<!--        <remove value="\"/>--><!-- otherwise the user could quote the final quote -->
+<!--        <remove value="`"/>-->
+<!--        <remove value="$"/>-->
+<!--        <remove value="&lt;"/>-->
+	<!--<remove value="&amp;"/> removed for MascotAdapterOnline -Mascot_server:export_params which is a URL POST string which can contain & .. could be mapped to &amp; but there is still a & -->
+        <!--<remove value=";"/>-->
+<!--        <remove value="#"/>-->
+      </valid>
+    </sanitizer>
+  </xml>
+  <xml name="list_float_valsan" token_name="">
+    <validator type="regex" message="parameter @NAME@: a space separated list of float values is required">^ *[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?( *[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?)* *$</validator>
+    <yield/>
+    <sanitizer>
+      <valid initial="string.digits">
+        <add value=" "/>
+        <add value="."/>
+        <add value="E"/>
+        <add value="e"/>
+        <add value="+"/>
+        <add value="-"/>
+      </valid>
+    </sanitizer>
+  </xml>
+  <xml name="list_integer_valsan" token_name="">
+    <validator type="regex" message="parameter @NAME@: a space separated list of integer values is required">^ *[+-]?[0-9]+( *[+-]?[0-9]+)* *$</validator>
+    <yield/>
+    <sanitizer>
+      <valid initial="string.digits">
+        <add value=" "/>
+        <add value="+"/>
+        <add value="-"/>
+      </valid>
+    </sanitizer>
+  </xml>
+
+  <!-- helper function to quote space separated strings -->
+  <token name="@QUOTE_FOO@">
+#def quote(s):
+    #set $s = [ _ for _ in $s.split(" ") if _ != "" ]
+    #set $q = False
+    #for $i, $p in enumerate($s):
+        #if $p == "":
+            #continue
+        #end if
+        #if $p.startswith('"'):
+            #set $q = True
+        #end if
+##        #if p.startswith('-'):
+##            #set p = "\\" + p
+##        #elif p.startswith('"-'):
+##            #set p = "\\" + p[1:]
+##        #end if
+        #if not $q:
+            #set $s[i] = '"%s"' % p
+        #end if
+        #if $p.endswith('"'):
+            #set $q = False
+        #end if
+    #end for
+    #return " ".join($s)
+#end def
+  </token>
+
+<token name="@EXT_FOO@"><![CDATA[#def oms2gxyext(o)
+    #set m={'txt': 'txt', 'tsv': 'tabular', 'bioml': 'xml', 'consensusXML': 'consensusxml', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fa': 'fasta', 'fas': 'fasta', 'fasta': 'fasta', 'FASTA': 'fasta', 'featureXML': 'featurexml', 'featurexml': 'featurexml', 'html': 'html', 'HTML': 'html', 'idXML': 'idxml', 'json': 'json', 'kroenik': 'kroenik', 'mascotXML': 'mascotxml', 'mgf': 'mgf', 'mrm': 'mrm', 'ms': 'sirius.ms', 'ms2': 'ms2', 'msp': 'msp', 'mzData': 'mzdata', 'mzid': 'mzid', 'mzML': 'mzml', 'mzml': 'mzml', 'mzq': 'mzq', 'mzQC': 'mzqc', 'mzTab': 'mztab', 'mzXML': 'mzxml', 'novor': 'txt', 'obo': 'obo', 'oms': 'sqlite', 'omssaXML': 'idxml', 'osw': 'osw', 'OSW': 'osw', 'params': 'txt', 'paramXML': 'paramxml', 'peplist': 'peplist', 'pep.xml': 'pepxml', 'pepXML': 'pepxml', 'png': 'png', 'PNG': 'png', 'protXML': 'protxml', 'psms': 'psms', 'pqp': 'pqp', 'qcML': 'qcml', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqMass': 'sqmass', 'tandem.xml': 'tandem', 'trafoXML': 'trafoxml', 'traML': 'traml', 'TraML': 'traml', 'tab': 'tabular', 'raw': 'thermo.raw', 'xls': 'tsv', 'XML': 'xml', 'xml': 'xml', 'xquest.xml': 'xquest.xml', 'xsd': 'xsd', 'zip': 'zip'}
+    #return m[o]
+#end def
+#def gxy2omsext(g)
+    #set m={'txt': 'txt', 'tabular': 'tsv', 'xml': 'bioml', 'consensusxml': 'consensusXML', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fasta': 'fa', 'featurexml': 'featureXML', 'html': 'html', 'idxml': 'idXML', 'json': 'json', 'kroenik': 'kroenik', 'mascotxml': 'mascotXML', 'mgf': 'mgf', 'mrm': 'mrm', 'sirius.ms': 'ms', 'ms2': 'ms2', 'msp': 'msp', 'mzdata': 'mzData', 'mzid': 'mzid', 'mzml': 'mzML', 'mzq': 'mzq', 'mzqc': 'mzQC', 'mztab': 'mzTab', 'mzxml': 'mzXML', 'obo': 'obo', 'sqlite': 'oms', 'osw': 'osw', 'paramxml': 'paramXML', 'peff': 'fasta', 'peplist': 'peplist', 'pepxml': 'pep.xml', 'png': 'png', 'protxml': 'protXML', 'psms': 'psms', 'pqp': 'pqp', 'qcml': 'qcML', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqmass': 'sqMass', 'tandem': 'tandem.xml', 'trafoxml': 'trafoXML', 'traml': 'traML', 'thermo.raw': 'raw', 'tsv': 'xls', 'xquest.xml': 'xquest.xml', 'xsd': 'xsd', 'zip': 'zip'}
+    #return m[g]
+#end def
+]]></token></macros>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/prepare_test_data_manual.sh	Fri Jun 14 21:32:42 2024 +0000
@@ -0,0 +1,127 @@
+
+ClusterMassTracesByPrecursor -test -in_ms1 ConsensusMapNormalizer_input.consensusXML -in_swath ConsensusMapNormalizer_input.consensusXML -out ClusterMassTracesByPrecursor.mzml > ClusterMassTracesByPrecursor.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'ClusterMassTracesByPrecursor failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+ClusterMassTraces -test -in ConsensusMapNormalizer_input.consensusXML -out ClusterMassTraces.mzml > ClusterMassTraces.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'ClusterMassTraces failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+CVInspector -test -cv_files CHEMISTRY/XLMOD.obo -cv_names XLMOD -mapping_file MAPPING/ms-mapping.xml -html CVInspector.html > CVInspector.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'CVInspector failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+# TODO DeMeanderize
+
+# TODO DigestorMotif
+
+Digestor -test -in random.fa -out Digestor.fasta -out_type fasta > Digestor.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'Digestor failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+EICExtractor -test -in spectra.mzML -pos FileConverter_10_input.edta -out EICExtractor.csv > EICExtractor.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'EICExtractor failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+#TODO ERPairFinder
+
+FeatureFinderIsotopeWavelet -test -in FeatureFinderCentroided_1_input.mzML -out  FeatureFinderIsotopeWavelet.featureXML > FeatureFinderIsotopeWavelet.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'FeatureFinderIsotopeWavelet failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+
+# TODO? deprecated IDDecoyProbability
+
+IDExtractor -test -in MSGFPlusAdapter_1_out.idXML -best_hits -number_of_peptides  1 -out  IDExtractor.idXML   > IDExtractor.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'IDExtractor failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+MapStatistics -test -in SiriusAdapter_3_input.featureXML -out MapStatistics.txt > MapStatistics_1.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'MapStatistics_1 failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+MapStatistics -test -in ConsensusXMLFile_1.consensusXML -out MapStatistics2.txt > MapStatistics_2.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'MapStatistics_2 failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+MetaboliteSpectralMatcher -test -in spectra.mzML -database MetaboliteSpectralDB.mzML -out MetaboliteSpectralMatcher.mzTab > MetaboliteSpectralMatcher.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'MetaboliteSpectralMatcher failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+# TODO MRMPairFinder
+
+# generate two inputs for OpenSwathDIAPreScoring
+OpenSwathDIAPreScoring -tr OpenSwathWorkflow_1_input.TraML -swath_files OpenSwathAnalyzer_2_swathfile.mzML -output_files OpenSwathDIAPreScoring.tsv > OpenSwathDIAPreScoring.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'OpenSwathDIAPreScoring failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+# generate two inputs for OpenSwathDIAPreScoring by linking
+ln -s OpenSwathAnalyzer_2_swathfile.mzML OpenSwathDIAPreScoring_in1.mzML
+ln -s OpenSwathAnalyzer_2_swathfile.mzML OpenSwathDIAPreScoring_in2.mzML
+OpenSwathDIAPreScoring -tr OpenSwathWorkflow_1_input.TraML -swath_files OpenSwathDIAPreScoring_in1.mzML OpenSwathDIAPreScoring_in2.mzML -output_files OpenSwathDIAPreScoring_2_1.tsv OpenSwathDIAPreScoring_2_2.tsv > OpenSwathDIAPreScoring.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'OpenSwathDIAPreScoring failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+OpenSwathRewriteToFeatureXML -featureXML OpenSwathFeatureXMLToTSV_input.featureXML -out OpenSwathRewriteToFeatureXML.featureXML > OpenSwathRewriteToFeatureXML.stdout 2> stderr
+# if [[ "$?" -ne "0" ]]; then >&2 echo 'OpenSwathRewriteToFeatureXML failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+# TODO PhosphoScoring 
+PhosphoScoring -in spectra.mzML -id MSGFPlusAdapter_1_out1.tmp -out PhosphoScoring.idxml > PhosphoScoring.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'PhosphoScoring failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+# TODO PSMFeatureExtractor should have auto tests with 2.7 https://github.com/OpenMS/OpenMS/pull/5087 
+PSMFeatureExtractor -test -in MSGFPlusAdapter_1_out.idXML XTandemAdapter_1_out.idXML -multiple_search_engines -skip_db_check -out_type idXML -out PSMFeatureExtractor.idxml > PSMFeatureExtractor_1.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'PSMFeatureExtractor_1 failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+PSMFeatureExtractor -test -in MSGFPlusAdapter_1_out.idXML XTandemAdapter_1_out.idXML -multiple_search_engines -skip_db_check -out_type mzid -out PSMFeatureExtractor.mzid > PSMFeatureExtractor_2.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'PSMFeatureExtractor_2 failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+PSMFeatureExtractor -test -in MSGFPlusAdapter_1_out.idXML -out_type idXML -out PSMFeatureExtractor_3.idXML > PSMFeatureExtractor_3.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'PSMFeatureExtractor_3 failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+QCCalculator -test -in OpenPepXL_input.mzML -out QCCalculator1.qcML > QCCalculator_1.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'QCCalculator_1 failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+QCCalculator -test -in OpenPepXL_input.mzML -id OpenPepXL_output.idXML -consensus OpenPepXL_input.consensusXML -out QCCalculator2.qcML > QCCalculator_2.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'QCCalculator_2 failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+QCCalculator -test -in IDMapper_4_input.mzML -id IDMapper_4_input.idXML -feature IDMapper_4_input.featureXML -out QCCalculator3.qcML > QCCalculator_3.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'QCCalculator_3 failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+# TODO QCEmbedder
+# TODO QCExporter
+# TODO QCExtractor
+# TODO QCImporter
+
+QCMerger -test -in QCCalculator1.qcML QCCalculator3.qcML -out QCMerger.qcML > QCMerger.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'QCMerger failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+QCShrinker -test -in QCCalculator1.qcML -out QCShrinker.qcML > QCShrinker.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'QCShrinker failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+RNADigestor -test -in random_RNA.fa -out RNADigestor.fasta > RNADigestor.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'RNADigestor failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+RNPxlXICFilter -test -control FileFilter_1_input.mzML -treatment FileFilter_1_input.mzML -out RNPxlXICFilter.mzML > RNPxlXICFilter.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'RNPxlXICFilter failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+SemanticValidator -test -in FileFilter_1_input.mzML -mapping_file MAPPING/ms-mapping.xml > SemanticValidator.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'SemanticValidator failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+IDFilter -in PeptideIndexer_1.idXML -best:strict -out SequenceCoverageCalculator_1.idXML > IDFilter.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'IDFilter failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+SequenceCoverageCalculator -test -in_database  PeptideIndexer_1.fasta -in_peptides  SequenceCoverageCalculator_1.idXML  -out  SequenceCoverageCalculator.txt > SequenceCoverageCalculator.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'SequenceCoverageCalculator failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+# TODO SpecLibCreator
+
+SpectraFilterBernNorm -test -in  SpectraFilterSqrtMower_1_input.mzML -out  SpectraFilterBernNorm.mzML > SpectraFilterBernNorm.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'SpectraFilterBernNorm failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+SpectraFilterMarkerMower -test -in  SpectraFilterSqrtMower_1_input.mzML -out  SpectraFilterMarkerMower.mzML > SpectraFilterMarkerMower.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'SpectraFilterMarkerMower failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+SpectraFilterNLargest -test -in  SpectraFilterSqrtMower_1_input.mzML -out  SpectraFilterNLargest.mzML > SpectraFilterNLargest.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'SpectraFilterNLargest failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+SpectraFilterNormalizer -test -in  SpectraFilterSqrtMower_1_input.mzML -out  SpectraFilterNormalizer.mzML > SpectraFilterNormalizer.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'SpectraFilterNormalizer failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+SpectraFilterParentPeakMower -test -in  SpectraFilterSqrtMower_1_input.mzML -out  SpectraFilterParentPeakMower.mzML > SpectraFilterParentPeakMower.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'SpectraFilterParentPeakMower failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+SpectraFilterScaler -test -in  SpectraFilterSqrtMower_1_input.mzML -out  SpectraFilterScaler.mzML > SpectraFilterScaler.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'SpectraFilterScaler failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+SpectraFilterThresholdMower -test -in  SpectraFilterSqrtMower_1_input.mzML -out  SpectraFilterThresholdMower.mzML > SpectraFilterThresholdMower.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'SpectraFilterThresholdMower failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+SpectraMerger -test -in NovorAdapter_in.mzML -out SpectraMerger_1.mzML -algorithm:average_gaussian:ms_level 2 > SpectraMerger.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'SpectraMerger failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
+
+XMLValidator -test -in FileFilter_1_input.mzML > XMLValidator.stdout 2> stderr
+if [[ "$?" -ne "0" ]]; then >&2 echo 'XMLValidator failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/    /')"; fi
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/readme.md	Fri Jun 14 21:32:42 2024 +0000
@@ -0,0 +1,152 @@
+Galaxy wrapper for OpenMS
+=========================
+
+OpenMS is an open-source software C++ library for LC/MS data management and analyses.
+It offers an infrastructure for the rapid development of mass spectrometry related software.
+OpenMS is free software available under the three clause BSD license and runs under Windows, MacOSX and Linux.
+
+More informations are available at:
+
+ * https://github.com/OpenMS/OpenMS
+ * https://www.openms.de/
+
+The wrappers for these tools and most of their tests are automatically
+generated using the `./aux/generate.sh` script. The generation of the tools is
+based on the CTDConverter (https://github.com/WorkflowConversion/CTDConverter)
+which can be fine tuned via the `hardcoded_params.json` file. This file allows
+to blacklist and hardcode parameters and to modify or set arbitrary
+CTD/XML attributes.
+
+Note that, due to its size, the test data is excluded from this repository. In
+order to generate the test data on call `test-data.sh`.
+
+Manual updates should only be done to
+
+- and the manually contributed tests in `macros_test.xml` (The goal is that all
+  tools that do not have an automatically generated test are covered here)
+- the `hardcoded_params.json` files
+
+Wrapper versions are managed in `bump.json`. For tools listed in the file
+the wrapper version will be set accordingly and otherwise `0` is used. 
+For a major update of the tool version the bump file should be reset (to `{}`).
+
+In a few cases patches may be acceptable.
+
+Installation
+============
+
+The Galaxy OpenMS tools can be installed from the toolshed. While most tools
+will work out of the box some need attention since requirements can not be
+fulfilled via Conda:
+
+Not yet in Conda are:
+
+- SpectraST (http://tools.proteomecenter.org/wiki/index.php?title=SpectraST)
+- MaRaCluster (https://github.com/statisticalbiotechnology/maracluster)
+
+Binaries for these tools can easily be obtained via: 
+
+```
+VERSION=....
+git git clone -b release/$VERSION.0 https://github.com/OpenMS/OpenMS.git OpenMS$VERSION.0-git
+git submodule init OpenMS$VERSION.0-git
+git submodule update OpenMS$VERSION.0-git
+```
+
+They are located in `OpenMS$VERSION-git/THIRDPARTY/`. 
+
+Not in Conda due to licencing restrictions:
+
+- Mascot http://www.matrixscience.com/
+- MSFragger https://github.com/Nesvilab/MSFragger
+- Novor http://www.rapidnovor.org/novor
+
+There are multiple ways to enable the Galaxy tools to use these binaries. 
+
+- Just copy them to the `bin` path within Galaxy's conda environment
+- Put them in any other path that that is included in PATH
+- Edit the corresponding tools: In the command line part search for the parameters `-executable`, `-maracluster_executable`, or `-mascot_directory` and edit them appropriately.
+
+Working
+=======
+
+The tools work by:
+
+Preprocessing:
+
+- For input data set parameters the links to the actual location of the data
+  sets are created, the link names are `element_identifier`.`EXT`, where `EXT`
+  is an extension that is known by OpenMS
+- In order to avoid name collisions for the created links each is placed in a
+  unique directory: `PARAM_NAME/DATASET_ID`, where `PARAM_NAME` is the name
+  of the parameter and `DATASET_ID` is the id of the Galaxy dataset 
+- the same happens for output parameters that are in 1:1 correspondence with
+  an input parameter
+
+
+Main:
+
+- The galaxy wrapper create two json config files: one containing the
+  parameters and the values chosen by the user and the other the values of
+  hardcoded parameters.
+- With `OpenMSTool -write_ctd ./` a CTD (names OpenMSTool.ctd) file is
+  generated that contains the default values.
+- A call to `fill_ctd.py` fills in the values from the json config files into
+  the CTD file
+- The actual tool is called `OpenMSTool -ini OpenMSTool.ctd` and also all input
+  and output parameters are given on the command line.
+
+Postprocessing:
+
+- output data sets are moved to the final locations
+
+Note: The reason for handling data sets on the command line (and not specifying
+them in the CTD file) is mainly that all files in Galaxy have the extension
+`.dat` and OpenMS tools require an appropriate extension. But this may change
+in the future.
+
+Generating OpenMS wrappers
+==========================
+
+1. remove old test data: `rm -rf $(ls -d test-data/* | egrep -v "random|\.loc")`
+2. `./generate.sh`
+
+Whats happening:
+
+1. The binaries of the OpenMS package can generate a CTD file that describes
+   the parameters. These CTD files are converted to xml Galaxy tool descriptions
+   using the `CTDConverter`.
+
+2. The CI testing framework of OpenMS contains command lines and test data 
+   (https://github.com/OpenMS/OpenMS/tree/develop/src/tests/topp). These tests
+   are described in two CMake files.
+
+   - From these CMake files Galaxy tests are auto generated and stored in `macros_autotest.xml`
+   - The command lines are stored in `prepare_test_data.sh` for regeneration of test data
+
+More details can be found in the comments of the shell script.
+
+Open problems
+=============
+
+Licence (MIT)
+=============
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in
+all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
+THE SOFTWARE.
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data.sh	Fri Jun 14 21:32:42 2024 +0000
@@ -0,0 +1,308 @@
+#!/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
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pepnovo_models.loc	Fri Jun 14 21:32:42 2024 +0000
@@ -0,0 +1,13 @@
+#name	value	path
+default_models	CID_IT_TRYP	${__HERE__}/pepnovo_models/
+default_models	LTQ_COMP	${__HERE__}/pepnovo_models/
+default_models	DBC4_PEAK	${__HERE__}/pepnovo_models/
+default_models	CID_IT_TRYP_TAG5	${__HERE__}/pepnovo_models/
+default_models	CID_IT_TRYP_TAG6	${__HERE__}/pepnovo_models/
+default_models	ITDNV_PEAK	${__HERE__}/pepnovo_models/
+default_models	CID_IT_TRYP_SCORE	${__HERE__}/pepnovo_models/
+default_models	CID_IT_TRYP_TAG3	${__HERE__}/pepnovo_models/
+default_models	CID_IT_TRYP_DNVPART	${__HERE__}/pepnovo_models/
+default_models	CID_IT_TRYP_TAG4	${__HERE__}/pepnovo_models/
+default_models	CID_IT_TRYP_DB	${__HERE__}/pepnovo_models/
+default_models	CID_IT_TRYP_CSP	${__HERE__}/pepnovo_models/
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/random.fa	Fri Jun 14 21:32:42 2024 +0000
@@ -0,0 +1,18 @@
+>RND24402 Randomly generated sequence, created by ExPASy tool RandSeq, using average amino acid composition
+LALLTDKYSVTKSIKGYAGQQQKCTDDEGLAEDSAAMSLVPIRAAWTISVSVDLFYLGIV
+TNVTKDSVEHLVGIPLVTHEFMASRCEMRGQVVSATFGSWQKAESKAYRIPLKATPLDEF
+VESAVYLFGGSSNEYECVLIGNSHPVLIFLDIDAVPGARKPRTGFFMAEGFHSKGETRAL
+VGKSPPLGEYRKGAFHFTFPIKEAIRLGPPKKRIMGYRDALEGGLNHYVQTQVLVLLPMI
+QVARRWENGLGLLVGKFLKLPTHPLDLNQVTLCWSEAVTEDNKRFLLTIKTSAQGKSAPT
+SHINYVPQHNSMELMAINGSPFAAQHKSNDEIESMRDLSKLYADAETLESHGERGVRHQA
+TETKISKVTNLRRKLPQLLDLNVVDNACNWESVGAHVLEYVLVNLYLKELQEPKVELQPR
+LNETTMKAGASSLGVESGASAHSFYKGGVSEAKLRFRHVATPAAARIWWCVVMFRINRRY
+DGITYNSVGEQLSGVHEYVRAAQLFGLTTGKNLRSTGIVIIKLSTAIDLECLVQAKPKEA
+YVLANDYIGAKPHPARLETGPALVLFIVETINNDTLNAAILITALGGKFLNVRPDLLFGV
+QALFGCVRMFRHADCTIGREKFVQTEISHKAKFLYEINEFFLERILQFEEAKSPVGAPAY
+DIPIGRGLVMDSSTDLWNIYVVELISGQEKRTGIDPDTPMGTSHNLYMTDARLDERDQRS
+FLNSEFVKPSKLANGSEWADPYVEPDKTEVIAFFPATLIVIMADGSALNGQVCIQPAKDN
+SKMADDLATVHIGQDRPCDWGISASHEYDEVNRPARINGVMMQQLMAEDNQGPGASPRDQ
+MGDADDLKEIKWNKYVIDNEIIGRERGISAERVKIFLGDTLTARGLLDSPPGQTKVFDLR
+PRQSDKNQSGMFKRDQNAMYFPLEYDRIGAQTDTGSLYSTLITKFASISIDLVKLSMPRE
+KQIDEERLHSEFIENQKRSALPAVQKNLACISCVEACRGT
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/random_RNA.fa	Fri Jun 14 21:32:42 2024 +0000
@@ -0,0 +1,2 @@
+> random RNA
+GUGUUACUGCCACGAAACAAAAUGUUCAAGACACCGGGCGCCAUCUGUAUAUUACUCGCCAAUCAGACGGUCUGCAACGCUACAGACAUGGAGCUCAGCGCUGACGAUGUCGCCGGACCAAGUACGAUCACUUUGCUCGUGCAAAUGUUCGUCCGCAUUGGGCACUAUAACUCGAAUUGUCGAAUCCGGGUGGCGAGCCGCCACUUAUAGGAUAAAUAUUCAAACUAACAUUAUGGCGCCAAAUCUGCAAUCUCUACUUUAGACAUUAUAUACCCACAUUUACAAUUAGAGUUAUUAUUAGUUAACGUGUGCCAGAGCAGGGAUGGCUCUUGUCAGCCAUAGUUGUGUGAACGGGCUGUAUUUCCUUCCUAAUUAUAGAGCGGCACCGGAAAGCAAUGCACGAUCCACGAGGGCACUUCACAUGGUCACAAACAGUCAUUCUGGUACCCUGAUUCGUUCCCGAAAGGGAAGUAUAUACACGGCCCCCGUGUAUAUCGCCAGUCACACGGCAGGAGCGAGAGUUCGUUUGUAUACAUGCCCAGGAGCCUUCUCUAACUUUUGAAGCUGUGCAACUUUGUUGGCGCGUCACCACUAAGUCAGCUUAAUAGACAGCAGAUGGGAGAAUUUACCAUUUCAUUUUGUCCGAGCUGAUACCGGUAGGUCAUCUCUAAUCACCCGUUAUCCUCUCGUAAUAUAAUCGCUACUAAGGUAUGAAGGUGUCUGCGAAAGGUAACGUAAAUCAUUCUCGGCUCCUUGCAAAGUACGACUAGGAUCCAUCGUACACAUCCGGACGAAGAUGUAAAAUUGACGCCCCUGUAGGCCGUGAGACAGACGUGAGCCAAACCAUCUGCUCUACUUCUGGAGGCCUUGAAUAGUGGCGCGUUGUGUAAUCUUAAGAGAGAUUUUACUUGGAAUUACAGCCUACUUUGACCAGUAGCGCAUUGUGAACAAAUAUUCCCGUACGCGUCCAAUUGCAGCAAAACGUGGGCCUGUGUCCAGU
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tool-data/pepnovo_models.loc.sample	Fri Jun 14 21:32:42 2024 +0000
@@ -0,0 +1,23 @@
+# This is a sample file distributed with Galaxy that enables tools
+# to use pepnovo models
+# The file has three tab separated columns: name, value, and path.
+# The idea is that there are a number of models in a directory:
+# - each model directory has a unique name (columns 2 and 0)
+# - each model can contain a set of models (column 1)
+#
+# The following example works fo the default models from 
+# http://proteomics.ucsd.edu/Software/PepNovo.html (just remove the comment
+# chars and replace DIR_TO_PEPNOVO_MODELS)
+
+#default_models	CID_IT_TRYP	DIR_TO_PEPNOVO_MODELS
+#default_models	LTQ_COMP	DIR_TO_PEPNOVO_MODELS
+#default_models	DBC4_PEAK	DIR_TO_PEPNOVO_MODELS
+#default_models	CID_IT_TRYP_TAG5	DIR_TO_PEPNOVO_MODELS
+#default_models	CID_IT_TRYP_TAG6	DIR_TO_PEPNOVO_MODELS
+#default_models	ITDNV_PEAK	DIR_TO_PEPNOVO_MODELS
+#default_models	CID_IT_TRYP_SCORE	DIR_TO_PEPNOVO_MODELS
+#default_models	CID_IT_TRYP_TAG3	DIR_TO_PEPNOVO_MODELS
+#default_models	CID_IT_TRYP_DNVPART	DIR_TO_PEPNOVO_MODELS
+#default_models	CID_IT_TRYP_TAG4	DIR_TO_PEPNOVO_MODELS
+#default_models	CID_IT_TRYP_DB	DIR_TO_PEPNOVO_MODELS
+#default_models	CID_IT_TRYP_CSP	DIR_TO_PEPNOVO_MODELS
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tool_data_table_conf.xml.sample	Fri Jun 14 21:32:42 2024 +0000
@@ -0,0 +1,7 @@
+<tables>
+    <!-- Locations of pepnovo models -->
+    <table name="pepnovo_models" comment_char="#" allow_duplicate_entries="False">
+        <columns>name,value,path</columns>
+        <file path="tool-data/pepnovo_models.loc" />
+    </table>
+</tables>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tool_data_table_conf.xml.test	Fri Jun 14 21:32:42 2024 +0000
@@ -0,0 +1,7 @@
+<tables>
+    <!-- Locations of all eggnog_mapper data -->
+    <table name="pepnovo_models" comment_char="#">
+        <columns>name,value,path</columns>
+        <file path="${__HERE__}/test-data/pepnovo_models.loc" />
+    </table>
+</tables>