Mercurial > repos > chemteam > gmx_em

diff minim.xml @ 11:dc98e5c8165a draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3846f6c5a15ba0586afbd5c901229e237a4e4f17"
author chemteam
date Fri, 08 May 2020 07:36:01 -0400
parents 8d4c8a79eadd
children 55918daa5651
line wrap: on
line diff
--- a/minim.xml	Wed Apr 15 14:14:54 2020 -0400
+++ b/minim.xml	Fri May 08 07:36:01 2020 -0400
@@ -83,6 +83,7 @@
     </inputs>
     <outputs>
         <data name="output1" format="gro" from_work_dir="em.gro"/>
+        <data name="output2" format="edr" from_work_dir="em.edr"/>
         <expand macro="log_outputs" />
     </outputs>
     <tests>
@@ -98,15 +99,34 @@
             <param name="md_steps" value="50000" />
             <param name="emtol" value="1000.0" />
             <param name="emstep" value="0.01" />
-
-            <output name="output1" file="em.gro" ftype="gro" compare="sim_size"/>
+            <output name="output1" ftype="gro" >
+                <assert_contents>
+                    <has_size value="1726975" />
+                </assert_contents>
+            </output>
+            <output name="output2" ftype="edr" >
+                <assert_contents>
+                    <!-- this binary can vary in size a lot unfortunately -->
+                    <has_size value="50000" delta="10000" />
+                </assert_contents>
+            </output>
         </test>
         <test>
             <param name="gro_input" value="solv_ions.gro" />
             <param name="top_input" value="topol_solv.top" />
             <param name="mdpfile" value="custom" />
             <param name="mdp_input" value="minim.mdp" />
-            <output name="output1" file="em.gro" ftype="gro" compare="sim_size"/>
+            <output name="output1" ftype="gro" >
+                <assert_contents>
+                    <has_size value="1726975" />
+                </assert_contents>
+            </output>
+            <output name="output2" ftype="edr" >
+                <assert_contents>
+                    <!-- this binary can vary in size a lot unfortunately -->
+                    <has_size value="50000" delta="10000" />
+                </assert_contents>
+            </output>
         </test>
 
     </tests>