From d26d6dd81c85e6d614f578aeed3c144098fb71f9 Mon Sep 17 00:00:00 2001
From: wverastegui <wudmir.rojas@recetox.muni.cz>
Date: Tue, 21 May 2024 12:16:27 +0200
Subject: [PATCH 1/2] Fixed typos

---
 tools/qcxms/qcxms_getres.xml      | 2 +-
 tools/qcxms/qcxms_neutral_run.xml | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/tools/qcxms/qcxms_getres.xml b/tools/qcxms/qcxms_getres.xml
index 057ba452..81baea60 100644
--- a/tools/qcxms/qcxms_getres.xml
+++ b/tools/qcxms/qcxms_getres.xml
@@ -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>
 
diff --git a/tools/qcxms/qcxms_neutral_run.xml b/tools/qcxms/qcxms_neutral_run.xml
index 096b0711..3c2ac540 100644
--- a/tools/qcxms/qcxms_neutral_run.xml
+++ b/tools/qcxms/qcxms_neutral_run.xml
@@ -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>
@@ -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>

From faf1165c11ee6e5e906f2303cf819837b97e93ef Mon Sep 17 00:00:00 2001
From: wverastegui <wudmir.rojas@recetox.muni.cz>
Date: Tue, 21 May 2024 13:28:39 +0200
Subject: [PATCH 2/2] Updated tool wrapper versions

---
 tools/qcxms/qcxms_getres.xml      | 2 +-
 tools/qcxms/qcxms_neutral_run.xml | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/tools/qcxms/qcxms_getres.xml b/tools/qcxms/qcxms_getres.xml
index 81baea60..a2848add 100644
--- a/tools/qcxms/qcxms_getres.xml
+++ b/tools/qcxms/qcxms_getres.xml
@@ -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>
diff --git a/tools/qcxms/qcxms_neutral_run.xml b/tools/qcxms/qcxms_neutral_run.xml
index 3c2ac540..3b7a86de 100644
--- a/tools/qcxms/qcxms_neutral_run.xml
+++ b/tools/qcxms/qcxms_neutral_run.xml
@@ -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>