Mercurial > repos > chemteam > gmx_restraints

comparison macros.xml @ 9:54eadeb47ab9 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit bf18581ac3de6b65bdc0a988e6f844cea6e77975"
author chemteam
date Wed, 27 Oct 2021 08:02:46 +0000
parents 14a7bf3e03df
children 3f50a097ff35
comparison
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8:14a7bf3e03df 9:54eadeb47ab9
3 <xml name="requirements"> 3 <xml name="requirements">
4 <requirements> 4 <requirements>
5 <requirement type="package" version="@TOOL_VERSION@">gromacs</requirement> 5 <requirement type="package" version="@TOOL_VERSION@">gromacs</requirement>
6 </requirements> 6 </requirements>
7 </xml> 7 </xml>
8
9 <token name="@MAXWARN_CMD@">-maxwarn '$mxw'</token>
10
8 <xml name="citations"> 11 <xml name="citations">
9 <citations> 12 <citations>
10 <citation type="doi">10.1016/j.softx.2015.06.001</citation> 13 <citation type="doi">10.1016/j.softx.2015.06.001</citation>
11 </citations> 14 </citations>
12 </xml> 15 </xml>
59 62
60 <xml name="log"> 63 <xml name="log">
61 <param name="capture_log" type="boolean" value="false" label="Generate detailed log" help="Generate detailed log information that can be summarized with ParseLog."/> 64 <param name="capture_log" type="boolean" value="false" label="Generate detailed log" help="Generate detailed log information that can be summarized with ParseLog."/>
62 </xml> 65 </xml>
63 66
67 <xml name="maxwarn">
68 <param name="mxw" value="0" min="0" argument="-maxwarn" type="integer" label="Maximum warnings to allow." help="Do not use this unless you know what you are doing. This option allows you to override non-fatal warnings, that would otherwise cause the simulation to fail."/>
69 </xml>
70
64 <xml name="log_outputs"> 71 <xml name="log_outputs">
65 <data name="report" format="txt" from_work_dir="verbose.txt" label="GROMACS log file on ${on_string}"> 72 <data name="report" format="txt" from_work_dir="verbose.txt" label="GROMACS log file on ${on_string}">
66 <filter>capture_log</filter> 73 <filter>capture_log</filter>
67 </data> 74 </data>
68 </xml> 75 </xml>