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

comparison pm_nq.xml @ 1:f08b8c705e74 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 70a4d37ecdf5d586703cfc509922311e95d3205c
author muon-spectroscopy-computational-project
date Tue, 18 Jul 2023 13:26:57 +0000
parents 16ef6bc73b17
children 37a2a5686710
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0:16ef6bc73b17 1:f08b8c705e74
1 <tool id="pm_nq" name="PyMuonSuite Quantum Averaging" version="@TOOL_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.05"> 1 <tool id="pm_nq" name="PyMuonSuite Quantum Averaging" version="@PYMUONSUITE_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.05">
2 <description>generate and average displaced structures</description> 2 <description>generate and average displaced structures</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 -->
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 <import>muon_macros.xml</import> 6 <import>muon_macros.xml</import>
23 </macros> 7 </macros>
24 <creator> 8 <creator>
25 <person givenName="Patrick" familyName="Austin" url="https://github.com/patrick-austin"/> 9 <person givenName="Patrick" familyName="Austin" url="https://github.com/patrick-austin" identifier="https://orcid.org/0000-0002-6279-7823"/>
26 <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/> 10 <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/>
27 </creator> 11 </creator>
28 <requirements> 12 <requirements>
29 <requirement type="package" version="@TOOL_VERSION@">pymuonsuite</requirement> 13 <requirement type="package" version="@PYMUONSUITE_VERSION@">pymuonsuite</requirement>
30 <requirement type="package" version="1.0.0">euphonic</requirement> 14 <requirement type="package" version="1.0.0">euphonic</requirement>
31 <requirement type="package" version="3.0">zip</requirement> 15 <requirement type="package" version="3.0">zip</requirement>
32 </requirements> 16 </requirements>
33 <command detect_errors="exit_code"><![CDATA[ 17 <command detect_errors="exit_code"><![CDATA[
34 structure_name=\$(sed 's/ //g' <<< '$structure.name') && 18 structure_name=\$(sed 's/ //g' <<< '$structure.name') &&
320 +----------+------------------------------------------------------------+ 304 +----------+------------------------------------------------------------+
321 | pbc-0-3 | https://www.dftb.org/parameters/download/pbc/pbc-0-3-cc/ | 305 | pbc-0-3 | https://www.dftb.org/parameters/download/pbc/pbc-0-3-cc/ |
322 +----------+------------------------------------------------------------+ 306 +----------+------------------------------------------------------------+
323 307
324 | 308 |
309
325 .. _Generate muonated structures: /tool_runner?tool_id=pm_muairss_write 310 .. _Generate muonated structures: /tool_runner?tool_id=pm_muairss_write
326 ]]></help> 311 ]]></help>
327 <citations> 312 <citations>
328 <citation type="bibtex"> 313 <citation type="doi">@PYMUONSUITE_CITATION@</citation>
329 @TOOL_CITATION@
330 </citation>
331 </citations> 314 </citations>
332 </tool> 315 </tool>