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 |
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date | Mon, 14 Mar 2022 10:35:04 +0000 |
parents | ea0e6d2f1be7 |
children |
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17:d1f803b5943c | 18:633f27174e8f |
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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"> |