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comparison pm_dftb_opt.xml @ 1:23cb25b1d776 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_dftb_opt commit 1f0d5da860dd5cd0ffceac7a292773ed53617324
author muon-spectroscopy-computational-project
date Thu, 15 Sep 2022 10:19:38 +0000
parents 43fb752fc295
children 6a99165bb7ca
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0:43fb752fc295 1:23cb25b1d776
25 <!-- note versioning is different due to multiple dependencies --> 25 <!-- note versioning is different due to multiple dependencies -->
26 <requirement type="package" version="21.2">dftbplus</requirement> 26 <requirement type="package" version="21.2">dftbplus</requirement>
27 <requirement type="package" version="0.2.1">pymuonsuite</requirement> 27 <requirement type="package" version="0.2.1">pymuonsuite</requirement>
28 <requirement type="package" version="3.0">zip</requirement> 28 <requirement type="package" version="3.0">zip</requirement>
29 </requirements> 29 </requirements>
30 <required_files>
31 <include type="literal" path="get_out_folder.py"/>
32 <include type="literal" path="run.sh"/>
33 <include type="prefix" path="README-"/>
34 </required_files>
30 <command detect_errors="exit_code"><![CDATA[ 35 <command detect_errors="exit_code"><![CDATA[
31 unzip "$muonated_structures" && 36 unzip "$muonated_structures" &&
32 if test -f "params.yaml"; then echo "params.yaml present"; else echo "params.yaml missing" && exit 64; fi 37 if test -f "params.yaml"; then echo "params.yaml present"; else echo "params.yaml missing" && exit 64; fi
33 && if ( test -f input_structure.* ) ; then echo "input structure present"; else echo "input structure missing" && exit 64; fi 38 && if ( test -f input_structure.* ) ; then echo "input structure present"; else echo "input structure missing" && exit 64; fi
34 && out_folder="`python ${__tool_directory__}/get_out_folder.py`" ; 39 && out_folder="`python ${__tool_directory__}/get_out_folder.py`" ;