--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/cif2cell.xml	Thu Aug 25 16:15:39 2022 +0000
@@ -0,0 +1,62 @@
+<tool id="cif2cell" name="cif2cell" version="@TOOL_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.01">
+    <description>convert .cif file to .cell</description>
+    <macros>
+        <!-- version of underlying tool (PEP 440) -->
+        <token name="@TOOL_VERSION@">2.0.0a3</token>
+        <!-- version of this tool wrapper (integer) -->
+        <token name="@WRAPPER_VERSION@">0</token>
+    </macros>
+    <creator>
+        <person givenName="Anish" familyName="Mudaraddi" identifier="https://orcid.org/0000-0002-2135-2705"/>
+        <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/>
+        <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/>
+    </creator>
+    <requirements>
+        <requirement type="package" version="2.0.0a3">cif2cell</requirement>
+    </requirements>
+    <command detect_errors="exit_code"><![CDATA[
+        cif_structure_name=\$(sed 's/ //g' <<< "$cif_structure.name") &&
+        ln -s $cif_structure \$cif_structure_name &&
+        cif2cell -f \$cif_structure_name -p castep -o out.cell
+    ]]></command>
+    <inputs>
+        <param type="data" name="cif_structure" format="cif" label="Structure file to Convert (.cif)" />
+    </inputs>
+    <outputs>
+        <data label="Conversion of $cif_structure.name to .cell" name="out_cell" format="cell" from_work_dir="out.cell" />
+    </outputs>
+    <tests>
+        <test>
+            <param name="cif_structure" value="Si.cif" ftype="cif" />
+            <output name="out_cell" file="Si_out.cell" compare="diff" lines_diff="2" ftype="cell" />
+        </test>
+        <test>
+            <param name="cif_structure" value="diamond.cif" ftype="cif" />
+            <output name="out_cell" file="diamond_out.cell" compare="diff" lines_diff="2" ftype="cell" />
+        </test>
+    </tests>
+    <help><![CDATA[
+        usage: cif2cell -f file.cif -p castep -o file.cell
+
+        Given an input .cif structure file, convert to equivalent .cell structure file.
+        Uses electronic structure program 'castep'
+    ]]></help>
+    <citations>
+        <citation type="bibtex">
+            @article{cif2cell,
+                author = {Torbj\"orn Bj\"orkman},
+                title = {CIF2Cell: Generating geometries for electronic structure programs},
+                journal = {Computer Physics Communications},
+                volume = {182},
+                number = {5},
+                pages = {1183 - 1186},
+                year = {2011},
+                issn = {0010-4655},
+                doi={10.1016/j.cpc.2011.01.013},
+                URL={
+                    http://www.sciencedirect.com/science/article/pii/S0010465511000336
+                }
+            }
+        </citation>
+    </citations>
+</tool>
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