added compare and lines_diff to pass test

RECETOX · Oct 4, 2023 · 76c81a9 · 76c81a9
2 parents 55ca0dd + d9d12af
commit 76c81a9
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Showing 3 changed files with 4 additions and 5 deletions.
diff --git a/tools/xtb/.shed.yml b/tools/xtb/.shed.yml
@@ -9,5 +9,5 @@ long_description: |
 categories:
   - Metabolomics
 remote_repository_url: "https://github.com/RECETOX/galaxytools/tree/master/tools/xtb"
-homepage_url: "https://github.com/RECETOX/galaxytools"
+homepage_url: "https://github.com/grimme-lab/xtb"
 type: unrestricted
diff --git a/tools/xtb/macros.xml b/tools/xtb/macros.xml
@@ -1,5 +1,5 @@
 <macros>
-    <token name="@TOOL_VERSION@">0.1.0</token>
+    <token name="@TOOL_VERSION@">6.6.1</token>
     <xml name="creator">
     <creator>
         <person

diff --git a/tools/xtb/xtb_molecular_optimization.xml b/tools/xtb/xtb_molecular_optimization.xml
@@ -1,12 +1,11 @@
-<tool id="xtb_molecular_optimization" name="xtb molecular optimization" version="@TOOL_VERSION@+galaxy0" profile="21.05">
+<tool id="xtb_molecular_optimization" name="xtb molecular optimization" version="@TOOL_VERSION@+galaxy0" profile="21.09">
     <description>Semiempirical quantum mechanical molecular optimization method</description>
     <macros>
         <import>macros.xml</import>
     </macros>
     <expand macro="creator"/>
     <requirements>
-        <requirement type="package" version="@TOOL_VERSION@">xtb_molecular_optimization</requirement>
-        <requirement type="package" version="6.6.1">xtb</requirement>
+        <requirement type="package" version="@TOOL_VERSION@">xtb</requirement>
     </requirements>
     <command detect_errors="exit_code"><![CDATA[
         ln '${coordinates}' 'mol.${coordinates.ext}' &&