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Commit message:
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 934037d9bacdb22293792c3d7bca9d2d34b65af9 |
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modified:
qcxms_neutral_run.xml |
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| diff -r 0d9d72ef658f -r 6c118de4b735 qcxms_neutral_run.xml --- a/qcxms_neutral_run.xml Fri Mar 08 10:55:21 2024 +0000 +++ b/qcxms_neutral_run.xml Tue Apr 16 11:31:22 2024 +0000 |
| [ |
| @@ -1,4 +1,4 @@ -<tool id="qcxms_neutral_run" name="QCxMS neutral run" version="@TOOL_VERSION@+galaxy1" profile="22.09"> +<tool id="qcxms_neutral_run" name="QCxMS neutral run" version="@TOOL_VERSION@+galaxy2" profile="22.09"> <description>required as first step to prepare for the production runs</description> <macros> @@ -24,13 +24,13 @@ <configfiles> <configfile filename="qcxms.in"><![CDATA[ - ${QC_Level} - #if $keywords.ntraj - ntraj ${keywords.ntraj} - #end if - tmax ${keywords.tmax} - tinit ${keywords.tinit} - ieeatm ${keywords.ieeatm}]]> +${QC_Level} +#if $keywords.ntraj +ntraj ${keywords.ntraj} +#end if +tmax ${keywords.tmax} +tinit ${keywords.tinit} +ieeatm ${keywords.ieeatm}]]> </configfile> <configfile filename="rename.py"> import os @@ -59,7 +59,7 @@ <param type="data" name="mol" label="Molecule 3D structure [.xzy]" format="xyz" /> <param name="QC_Level" type="select" display="radio" label="QC Method"> <option value="xtb2" selected="true">GFN2-xTB</option> - <option value="xtb1">GFN1-xTB</option> + <option value="xtb">GFN1-xTB</option> </param> <section name="keywords" title="Advanced method parameters" expanded="false" help="List of advanced keywords to specify the method - for more information see [1]."> @@ -121,6 +121,33 @@ </assert_contents> </output> </test> + <!-- test 2--> + <test expect_num_outputs="6"> + <param name="mol" value="mol.xyz" ftype="xyz"/> + <param name="QC_Level" value="xtb"/> + <section name="keywords"> + <param name="ntraj" value="2"/> + </section> + <param name="store_extended_output" value="true"/> + <output_collection name="coords1" type="list" count="2"/> + <output_collection name="coords2" type="list" count="2"/> + <output_collection name="coords3" type="list" count="2"/> + <output name="qcxms_out"> + <assert_contents> + <has_size value="174613" delta="300"/> + </assert_contents> + </output> + <output name="trajectory"> + <assert_contents> + <has_size value="22150" delta="300"/> + </assert_contents> + </output> + <output name="log"> + <assert_contents> + <has_text text="initializing GFN1-xTB"/> + </assert_contents> + </output> + </test> </tests> <help><![CDATA[ |