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comparison cif2cell.xml @ 3:e5f1ac42b063 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit 70a4d37ecdf5d586703cfc509922311e95d3205c
author muon-spectroscopy-computational-project
date Tue, 18 Jul 2023 13:25:43 +0000
parents 60ad7a4f1faf
children 0d13d09ff6b1
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2:60ad7a4f1faf 3:e5f1ac42b063
2 <description>convert .cif file to .cell</description> 2 <description>convert .cif file to .cell</description>
3 <macros> 3 <macros>
4 <!-- version of underlying tool (PEP 440) --> 4 <!-- version of underlying tool (PEP 440) -->
5 <token name="@TOOL_VERSION@">2.0.0a3</token> 5 <token name="@TOOL_VERSION@">2.0.0a3</token>
6 <!-- version of this tool wrapper (integer) --> 6 <!-- version of this tool wrapper (integer) -->
7 <token name="@WRAPPER_VERSION@">1</token> 7 <token name="@WRAPPER_VERSION@">2</token>
8 </macros> 8 </macros>
9 <creator> 9 <creator>
10 <person givenName="Anish" familyName="Mudaraddi" identifier="https://orcid.org/0000-0002-2135-2705"/> 10 <person givenName="Anish" familyName="Mudaraddi" identifier="https://orcid.org/0000-0002-2135-2705"/>
11 <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/> 11 <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/>
12 <person givenName="Patrick" familyName="Austin" url="https://github.com/patrick-austin" identifier="https://orcid.org/0000-0002-6279-7823"/>
12 <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/> 13 <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/>
13 </creator> 14 </creator>
14 <requirements> 15 <requirements>
15 <requirement type="package" version="2.0.0a3">cif2cell</requirement> 16 <requirement type="package" version="2.0.0a3">cif2cell</requirement>
16 </requirements> 17 </requirements>
36 </test> 37 </test>
37 </tests> 38 </tests>
38 <help><![CDATA[ 39 <help><![CDATA[
39 usage: cif2cell -f file.cif -p castep -o file.cell 40 usage: cif2cell -f file.cif -p castep -o file.cell
40 41
41 Given an input .cif structure file, convert to equivalent .cell structure file. 42 Given an input ``.cif`` structure file, convert to an equivalent ``.cell``
42 Uses electronic structure program 'castep' 43 structure file for use with electronic structure program CASTEP.
44
45 .. class:: warningmark
46 warning
47
48 **WARNING**: ``.cif`` files may contain errors that prevent cif2cell from running properly.
49 If you find that you run cif2cell and do not get a satisfactory ``.cell`` file,
50 please consider revising the corresponding ``.cif`` file and, if necessary,
51 obtaining an alternative ``.cif`` file from a suitable crystalline database.
43 52
44 cif2cell is distributed under the GPLv3 license. This tool wrapper is distributed under the MIT license. 53 cif2cell is distributed under the GPLv3 license. This tool wrapper is distributed under the MIT license.
45 ]]></help> 54 ]]></help>
46 <citations> 55 <citations>
47 <citation type="doi">10.1016/j.cpc.2011.01.013</citation> 56 <citation type="doi">10.1016/j.cpc.2011.01.013</citation>