Update xtb_molecular_optimization.xml

RECETOX · Oct 5, 2023 · 46179a1 · 46179a1
1 parent a97e47e
commit 46179a1
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/tools/xtb/xtb_molecular_optimization.xml b/tools/xtb/xtb_molecular_optimization.xml
@@ -33,8 +33,8 @@
             <param name="coordinates" value="initial_mol.xyz" ftype="xyz"/>
             <output name="output" file="optimized_mol.xyz" ftype="xyz">
                 <assert_contents>
-                    <has_text text="$coord"/>
-                    <has_n_lines min="2"/> 
+                    <has_text text="xtb"/>
+                    <has_n_lines min="26"/> 
                 </assert_contents>
             </output>
         </test>
@@ -43,7 +43,7 @@
             <output name="output" file="optimized_mol.coord" ftype="coord">
                 <assert_contents>
                     <has_text text="$coord"/>
-                    <has_n_lines min="2"/> 
+                    <has_n_lines min="26"/> 
                 </assert_contents>
             </output>
         </test>