created macros with autor, help & tool version

RECETOX · Sep 11, 2023 · 7638ea6 · 7638ea6
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commit 7638ea6
Showing 1 changed file with 29 additions and 0 deletions.
diff --git a/tools/xtb/macros.xml b/tools/xtb/macros.xml
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+<macros>
+    <token name="@TOOL_VERSION@">0.1.0</token>
+    <xml name="creator">
+    <creator>
+        <person
+            givenName="Wudmir"
+            familyName="Rojas"
+            url="https://github.com/wverastegui"
+            identifier="0000-0001-7036-9987" />
+        <person
+            givenName="Helge"
+            familyName="Hecht"
+            url="https://github.com/hechth"
+            identifier="0000-0001-6744-996X" />
+        <organization
+            url="https://www.recetox.muni.cz/"
+            email="[email protected]"
+            name="RECETOX MUNI"/>
+    </creator>
+    </xml>
+    <token name="@HELP@"><![CDATA[
+            XTB Molecular Optimization handles coord and XYZ input formats, as well as, several levels of optimization.
+        
+            Documentation
+                The xTB molecular optimization tool is based on the Semiempirical Tight Binding method GFNn-xTB implemented in the xtb (extended tight binding) 
+                program package. Detailed documentation for the xtb program can be found in https://xtb-docs.readthedocs.io/en/latest/optimization.html.        
+    ]]>
+    </token>
+</macros>