Mercurial > repos > chemteam > ambertools_acpype

comparison acpype.xml @ 5:27ee142314a9 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 11:15:57 +0000
parents 0d640d752e8a
children 2417677038b2
comparison
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4:f4230f116196 5:27ee142314a9
1 <tool id="ambertools_acpype" name="Generate MD topologies for small molecules" version="@VERSION@"> 1 <tool id="ambertools_acpype" name="Generate MD topologies for small molecules" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
2 <description>using acpype</description> 2 <description>using acpype</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="2019.10.05.12.26">acpype</requirement> 8 <requirement type="package" version="2020.10.24.12.16">acpype</requirement>
8 </expand> 9 </expand>
9 <command detect_errors="exit_code"><![CDATA[ 10 <command detect_errors="exit_code"><![CDATA[
10 ln -s '$input1' ./input1.${input1.ext} && 11 ln -s '$input1' ./input1.${input1.ext} &&
11 acpype -i './input1.${input1.ext}' 12 acpype -i './input1.${input1.ext}'
12 -n '$charge' 13 -n '$charge'