Mercurial > repos > muon-spectroscopy-computational-project > pm_symmetry

comparison pm_symmetry.xml @ 3:c062cefbb20f draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_symmetry commit 70a4d37ecdf5d586703cfc509922311e95d3205c
author muon-spectroscopy-computational-project
date Tue, 18 Jul 2023 13:27:02 +0000
parents 620ab6826b9b
children 34c550d15bd4
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2:620ab6826b9b 3:c062cefbb20f
1 <tool id="pm_symmetry" name="PyMuonSuite Symmetry" version="@TOOL_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.05" license="MIT"> 1 <tool id="pm_symmetry" name="PyMuonSuite Symmetry" version="@PYMUONSUITE_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.05" license="MIT">
2 <description>generate Wyckoff points symmetry report</description> 2 <description>generate Wyckoff points symmetry report</description>
3 <macros> 3 <macros>
4 <!-- version of underlying tool (PEP 440) -->
5 <token name="@TOOL_VERSION@">0.2.3</token>
6 <!-- version of this tool wrapper (integer) --> 4 <!-- version of this tool wrapper (integer) -->
7 <token name="@WRAPPER_VERSION@">0</token> 5 <token name="@WRAPPER_VERSION@">0</token>
8 <!-- citation should be updated with every underlying tool version --> 6 <import>muon_macros.xml</import>
9 <!-- typical fields to update are version, month, year, and doi -->
10 <token name="@TOOL_CITATION@">
11 @software{Sturniolo_pymuon-suite_2022,
12 author = {Sturniolo, Simone and Liborio, Leandro and Chadwick, Eli and Murgatroyd, Laura and Laverack, Adam and Mudaraddi, Anish and {Muon Spectroscopy Computational Project}},
13 license = {GPL-3.0},
14 month = {8},
15 title = {{pymuon-suite}},
16 url = {https://github.com/muon-spectroscopy-computational-project/pymuon-suite},
17 version = {v0.2.3},
18 doi = {10.5281/zenodo.7025644},
19 year = {2022}
20 }
21 </token>
22 </macros> 7 </macros>
23 <creator> 8 <creator>
24 <person givenName="Jyothish" familyName="Thomas" identifier="https://orcid.org/0000-0003-4724-6924"/> 9 <person givenName="Jyothish" familyName="Thomas" identifier="https://orcid.org/0000-0003-4724-6924"/>
25 <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/> 10 <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/>
26 <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/> 11 <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/>
27 </creator> 12 </creator>
28 <requirements> 13 <requirements>
29 <requirement type="package" version="@TOOL_VERSION@">pymuonsuite</requirement> 14 <requirement type="package" version="@PYMUONSUITE_VERSION@">pymuonsuite</requirement>
30 </requirements> 15 </requirements>
31 <command detect_errors="exit_code"><![CDATA[ 16 <command detect_errors="exit_code"><![CDATA[
32 structure_name_internal=\$(sed 's/ /\_/g' <<< '$structure.name') && 17 structure_name_internal=\$(sed 's/ /\_/g' <<< '$structure.name') &&
33 ln -s '$structure' \$structure_name_internal && 18 ln -s '$structure' \$structure_name_internal &&
34 pm-symmetry \$structure_name_internal > out.txt 19 pm-symmetry \$structure_name_internal > out.txt
65 Given an input structure, generates a Wyckoff points symmetry report for that structure. 50 Given an input structure, generates a Wyckoff points symmetry report for that structure.
66 51
67 PyMuonSuite is distributed under the GPLv3 license. This tool wrapper is distributed under the MIT license. 52 PyMuonSuite is distributed under the GPLv3 license. This tool wrapper is distributed under the MIT license.
68 ]]></help> 53 ]]></help>
69 <citations> 54 <citations>
70 <citation type="bibtex"> 55 <citation type="doi">@PYMUONSUITE_CITATION@</citation>
71 @TOOL_CITATION@
72 </citation>
73 <citation type="doi">10.1063/5.0012381</citation> 56 <citation type="doi">10.1063/5.0012381</citation>
74 </citations> 57 </citations>
75 </tool> 58 </tool>