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comparison parmconv.xml @ 1:da2252f1ccab draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 4a3f58846bcad26240ccdc6b76e8f4d2cbe63631"
author chemteam
date Mon, 25 Jan 2021 11:15:06 +0000
parents 6c6cecf51bd0
children 2b82fc7bec67
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0:6c6cecf51bd0 1:da2252f1ccab
1 <tool id="parmconv" name="Convert Parameters" version="@VERSION@"> 1 <tool id="parmconv" name="Convert Parameters" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
2 <description>to AMBER prmtop in preparation for MMPBSA</description> 2 <description>to AMBER prmtop in preparation for MMPBSA</description>
3 <macros> 3 <macros>
4 <import>macros.xml</import> 4 <import>macros.xml</import>
5 <token name="@GALAXY_VERSION@">0</token>
5 </macros> 6 </macros>
6 <expand macro="requirements"> 7 <expand macro="requirements">
7 <requirement type="package" version="3.2.0">parmed</requirement> 8 <requirement type="package" version="3.2.0">parmed</requirement>
8 <requirement type="package" version="2019.1">gromacs</requirement> 9 <requirement type="package" version="2020.4">gromacs</requirement>
9 <requirement type="package" version="2.11.1">jinja2</requirement> 10 <requirement type="package" version="2.11.2">jinja2</requirement>
10 </expand> 11 </expand>
11 <command detect_errors="exit_code"> 12 <command detect_errors="exit_code">
12 <![CDATA[ 13 <![CDATA[
13 python '$templating_script' '$inputs' && 14 python '$templating_script' '$inputs' &&
14 PATH_TO_PARMED=\$(dirname `which parmed`) && 15 PATH_TO_PARMED=\$(dirname `which parmed`) &&