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Fixed typos #538

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merged 2 commits into from
May 21, 2024
Merged

Fixed typos #538

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d26d6dd
Fixed typos
wverastegui May 21, 2024
faf1165
Updated tool wrapper versions
wverastegui May 21, 2024
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4 changes: 2 additions & 2 deletions tools/qcxms/qcxms_getres.xml
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
<tool id="qcxms_getres" name="QCxMS get results" version="@TOOL_VERSION@+galaxy0" profile="22.09">
<tool id="qcxms_getres" name="QCxMS get results" version="@TOOL_VERSION@+galaxy1" profile="22.09">
<description>Get result of the Production run to obtain a QCxMS simulated mass spectrum</description>

<macros>
Expand Down Expand Up @@ -37,7 +37,7 @@ with open(output_file, 'w') as output:
</configfiles>

<inputs>
<param type="data" name="mol" label="Molecule 3D structure [.xzy]" format="xyz" />
<param type="data" name="mol" label="Molecule 3D structure [.xyz]" format="xyz" />
<param type="data_collection" collection_type="list" name="res_files" label="res files [.res]" format="txt,text"/>
</inputs>

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6 changes: 3 additions & 3 deletions tools/qcxms/qcxms_neutral_run.xml
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
<tool id="qcxms_neutral_run" name="QCxMS neutral run" version="@TOOL_VERSION@+galaxy2" profile="22.09">
<tool id="qcxms_neutral_run" name="QCxMS neutral run" version="@TOOL_VERSION@+galaxy3" profile="22.09">
<description>required as first step to prepare for the production runs</description>

<macros>
Expand Down Expand Up @@ -56,7 +56,7 @@ rename_files_with_folder_name(path)
</configfiles>

<inputs>
<param type="data" name="mol" label="Molecule 3D structure [.xzy]" format="xyz" />
<param type="data" name="mol" label="Molecule 3D structure [.xyz]" format="xyz" />
<param name="QC_Level" type="select" display="radio" label="QC Method">
<option value="xtb2" selected="true">GFN2-xTB</option>
<option value="xtb">GFN1-xTB</option>
Expand Down Expand Up @@ -152,7 +152,7 @@ rename_files_with_folder_name(path)

<help><![CDATA[
The QCxMS Neutral Run tool serves as the first step in preparing for production runs. The tool execute neutral runs for mass
spectrometry simulations using the GFN2-xTB and GFN-xTB quantum chemistry methods. For detail information visit the documentation
spectrometry simulations using the GFN2-xTB and GFN1-xTB quantum chemistry methods. For detail information visit the documentation
at https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms_run.html#excecuting-the-production-runs
]]>
</help>
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