Mercurial > repos > chemteam > ambertools_acpype
comparison acpype.xml @ 5:27ee142314a9 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 4a3f58846bcad26240ccdc6b76e8f4d2cbe63631"
author | chemteam |
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date | Mon, 25 Jan 2021 11:15:57 +0000 |
parents | 0d640d752e8a |
children | 2417677038b2 |
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4:f4230f116196 | 5:27ee142314a9 |
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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' |