| Previous changeset 10:eb6564a60136 (2020-04-15) Next changeset 12:55918daa5651 (2020-05-20) |
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Commit message:
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3846f6c5a15ba0586afbd5c901229e237a4e4f17" |
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modified:
macros.xml minim.xml |
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added:
test-data/md_0_1.tabular |
| b |
| diff -r eb6564a60136 -r dc98e5c8165a macros.xml --- a/macros.xml Wed Apr 15 14:14:54 2020 -0400 +++ b/macros.xml Fri May 08 07:36:01 2020 -0400 |
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| @@ -1,5 +1,5 @@ <macros> - <token name="@VERSION@">2019.1.4</token> + <token name="@VERSION@">2019.1.5</token> <xml name="requirements"> <requirements> <requirement type="package" version="2019.1">gromacs</requirement> |
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| diff -r eb6564a60136 -r dc98e5c8165a minim.xml --- a/minim.xml Wed Apr 15 14:14:54 2020 -0400 +++ b/minim.xml Fri May 08 07:36:01 2020 -0400 |
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| @@ -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> |
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| diff -r eb6564a60136 -r dc98e5c8165a test-data/md_0_1.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/md_0_1.tabular Fri May 08 07:36:01 2020 -0400 |
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| @@ -0,0 +1,11 @@ +0.000000 -593300.312500 -497358.281250 300.761719 +0.100000 -592522.125000 -497450.843750 298.032074 +0.200000 -593496.500000 -497942.718750 299.544647 +0.300000 -593921.062500 -497878.187500 301.077850 +0.400000 -593262.062500 -497926.406250 298.860870 +0.500000 -593674.437500 -498809.312500 297.385773 +0.600000 -594222.062500 -498825.562500 299.051605 +0.700000 -593496.625000 -498020.125000 299.302399 +0.800000 -593813.875000 -498131.031250 299.949219 +0.900000 -594351.437500 -498515.812500 300.428131 +1.000000 -595232.000000 -499672.000000 299.564087 |