Mercurial > repos > recetox > xtb_molecular_optimization

changeset 2:6e1ef071fffc draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 68505a19637f8374cc5bde7e6b9370647a064ca9
author recetox
date Thu, 25 Jul 2024 14:27:18 +0000
parents cba7123c2741
children
files macros.xml xtb_molecular_optimization.xml
diffstat 2 files changed, 10 insertions(+), 1 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Tue Jun 18 07:53:15 2024 +0000
+++ b/macros.xml	Thu Jul 25 14:27:18 2024 +0000
@@ -1,5 +1,13 @@
 <macros>
     <token name="@TOOL_VERSION@">6.6.1</token>
+    <xml name="edam">
+        <edam_topics>
+            <edam_topic>topic_3332</edam_topic>
+        </edam_topics>
+        <edam_operations>
+            <edam_operation>operation_0297</edam_operation>
+        </edam_operations>
+    </xml>
     <xml name="creator">
     <creator>
         <person
--- a/xtb_molecular_optimization.xml	Tue Jun 18 07:53:15 2024 +0000
+++ b/xtb_molecular_optimization.xml	Thu Jul 25 14:27:18 2024 +0000
@@ -1,8 +1,9 @@
-<tool id="xtb_molecular_optimization" name="xtb molecular optimization" version="@TOOL_VERSION@+galaxy2" profile="21.09">
+<tool id="xtb_molecular_optimization" name="xtb molecular optimization" version="@TOOL_VERSION@+galaxy3" profile="21.09">
     <description>Semiempirical quantum mechanical molecular optimization method</description>
     <macros>
         <import>macros.xml</import>
     </macros>
+    <expand macro="edam"/>
     <expand macro="creator"/>
     <requirements>
         <requirement type="package" version="@TOOL_VERSION@">xtb</requirement>