Mercurial > repos > chemteam > gmx_sim
comparison sim.xml @ 18:633f27174e8f draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 7120a24dbb365d0a06595018a3b6f27dad0961e0"
| author | chemteam |
|---|---|
| date | Mon, 14 Mar 2022 10:35:04 +0000 |
| parents | ea0e6d2f1be7 |
| children |
comparison
equal
deleted
inserted
replaced
| 17:d1f803b5943c | 18:633f27174e8f |
|---|---|
| 1 <tool id="gmx_sim" name="GROMACS simulation" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> | 1 <tool id="gmx_sim" name="GROMACS simulation" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> |
| 2 <description>for system equilibration or data collection</description> | 2 <description>for system equilibration or data collection</description> |
| 3 <macros> | 3 <macros> |
| 4 <import>macros.xml</import> | 4 <import>macros.xml</import> |
| 5 <token name="@GALAXY_VERSION@">3</token> | 5 <token name="@GALAXY_VERSION@">0</token> |
| 6 </macros> | 6 </macros> |
| 7 <expand macro="requirements" /> | 7 <expand macro="requirements" /> |
| 8 <command detect_errors="exit_code"><![CDATA[ | 8 <command detect_errors="exit_code"><![CDATA[ |
| 9 #if $sets.mdp.mdpfile == "custom": | 9 #if $sets.mdp.mdpfile == "custom": |
| 10 ln -s '$sets.mdp.mdp_input' ./md.mdp && | 10 ln -s '$sets.mdp.mdp_input' ./md.mdp && |
| 316 <has_size value="26136" /> | 316 <has_size value="26136" /> |
| 317 </assert_contents> | 317 </assert_contents> |
| 318 </output> | 318 </output> |
| 319 <output name="output8" ftype="tpr"> | 319 <output name="output8" ftype="tpr"> |
| 320 <assert_contents> | 320 <assert_contents> |
| 321 <has_size value="44212" /> | 321 <has_size value="44400" /> |
| 322 </assert_contents> | 322 </assert_contents> |
| 323 </output> | 323 </output> |
| 324 </test> | 324 </test> |
| 325 | 325 |
| 326 <test expect_num_outputs="3"> | 326 <test expect_num_outputs="3"> |