Added mzspeclib convert & describe tools

[hechth]

Added tool wrappers to validate and convert libraries to mzspeclib format.

Closes #668

The mzSpecLib validate tool is postponed until HUPO-PSI/mzspeclib-py#5 is merged and we have a new release 1.0.7

[Copilot]

Pull Request Overview

Adds Galaxy tool wrappers for converting and describing mass spectral libraries in the mzspeclib format.

• Introduces sample test data for MSP and mzspeclib text formats, plus an expected describe report.
• Provides mzspeclib_convert.xml and mzspeclib_describe.xml with commands, inputs, outputs, tests, and help.
• Updates version macros (macros.xml) and suite metadata (.shed.yml).

Reviewed Changes

Copilot reviewed 7 out of 7 changed files in this pull request and generated no comments.

Show a summary per file

File	Description
tools/mzspeclib/test-data/sample_describe_report.txt	Sample output used in describe tool test
tools/mzspeclib/test-data/sample.txt	Sample mzspeclib text-format library
tools/mzspeclib/test-data/sample.msp	Sample MSP-format library
tools/mzspeclib/mzspeclib_describe.xml	Galaxy wrapper for mzspeclib describe
tools/mzspeclib/mzspeclib_convert.xml	Galaxy wrapper for mzspeclib convert
tools/mzspeclib/macros.xml	Defines @TOOL_VERSION@ and creator/citation macros
tools/mzspeclib/.shed.yml	Suite metadata for Galaxy Tool Shed

Comments suppressed due to low confidence (3)

tools/mzspeclib/mzspeclib_describe.xml:14

• The -i flag here appears to pass a prefixed filename (mzspeclib.${input.ext}) rather than the intended input format (e.g., txt or json). Consider changing to -i ${input.ext} so that the CLI correctly interprets the input format.

    mzspeclib describe -i mzspeclib.${input.ext} ${input} > ${output}

tools/mzspeclib/mzspeclib_convert.xml:14

• The argument order may not align with mzspeclib convert syntax, which typically expects the input file immediately after the command. Verify the CLI usage and consider reordering to mzspeclib convert ${input} -i ${input.ext} -f text ${output}.

    mzspeclib convert -i ${input.ext} -f text ${input} ${output}

tools/mzspeclib/.shed.yml:1

• [nitpick] For consistency with the official project branding (mzSpecLib), consider updating occurrences of mzspeclib in the suite metadata (e.g., name, description) to use the canonical capitalization.

name: mzspeclib

[acquayefrank]

@hechth looks good to me