Mercurial > repos > chemteam > mmpbsa_mmgbsa

comparison mmpbsa_mmgbsa.xml @ 5:2c62c4422f7a draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit fe0c452249565047df8ac0a6f5956fe8ea0cd60d"
author chemteam
date Wed, 09 Jun 2021 09:54:35 +0000
parents 51023da731c0
children
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4:879662481176 5:2c62c4422f7a
3 <macros> 3 <macros>
4 <import>macros.xml</import> 4 <import>macros.xml</import>
5 <token name="@GALAXY_VERSION@">0</token> 5 <token name="@GALAXY_VERSION@">0</token>
6 </macros> 6 </macros>
7 <expand macro="requirements"> 7 <expand macro="requirements">
8 <requirement type="package" version="2.11.2">jinja2</requirement> 8 <requirement type="package" version="3.0.1">jinja2</requirement>
9 </expand> 9 </expand>
10 <command detect_errors="exit_code"><![CDATA[ 10 <command detect_errors="exit_code"><![CDATA[
11 python '$mmpbsa_script' '$inputs' && 11 python '$mmpbsa_script' '$inputs' &&
12 PATH_TO_MMPBSA=\$(dirname `which MMPBSA.py`) && 12 PATH_TO_MMPBSA=\$(dirname `which MMPBSA.py`) &&
13 export AMBERHOME=\$(dirname \$PATH_TO_MMPBSA) && 13 export AMBERHOME=\$(dirname \$PATH_TO_MMPBSA) &&