Mercurial > repos > muon-spectroscopy-computational-project > pm_uep_opt
comparison pm_uep_opt.xml @ 5:eea73e1f65cb draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 8e96fbcca17150ece3ee6bf15bf0969bd014a5ca
author | muon-spectroscopy-computational-project |
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date | Wed, 26 Jul 2023 17:23:11 +0000 |
parents | ec5f6b22417c |
children | da177c1ec3b4 |
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4:ec5f6b22417c | 5:eea73e1f65cb |
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1 <tool id="pm_uep_opt" name="PyMuonSuite AIRSS UEP Optimise" version="@PYMUONSUITE_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.05" license="MIT"> | 1 <tool id="pm_uep_opt" name="PyMuonSuite AIRSS UEP Optimise" version="@PYMUONSUITE_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.05" license="MIT"> |
2 <description>run UEP optimisation</description> | 2 <description>run UEP optimisation</description> |
3 <macros> | 3 <macros> |
4 <!-- version of this tool wrapper (integer) --> | 4 <!-- version of this tool wrapper (integer) --> |
5 <token name="@WRAPPER_VERSION@">0</token> | 5 <token name="@WRAPPER_VERSION@">1</token> |
6 <import>muon_macros.xml</import> | 6 <import>muon_macros.xml</import> |
7 </macros> | 7 </macros> |
8 <creator> | 8 <creator> |
9 <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"/> |
10 <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"/> |
169 <assert_contents> | 169 <assert_contents> |
170 <has_size value="3280"/> | 170 <has_size value="3280"/> |
171 </assert_contents> | 171 </assert_contents> |
172 </output> | 172 </output> |
173 </test> | 173 </test> |
174 <!-- Expect total failure for badly formatted den_fmt --> | 174 <!-- Expect failure for badly formatted den_fmt --> |
175 <test expect_failure="true"> | 175 <test expect_failure="true"> |
176 <param name="testing" value="true"/> | 176 <param name="testing" value="true"/> |
177 <param name="structure" value="Si.cell" ftype="cell"/> | 177 <param name="structure" value="Si.cell" ftype="cell"/> |
178 <param name="castep_log" value="Si.castep" ftype="castep"/> | 178 <param name="castep_log" value="Si.castep" ftype="castep"/> |
179 <param name="charge_density" value="Sifail.den_fmt" ftype="den_fmt"/> | 179 <param name="charge_density" value="Sifail.den_fmt" ftype="den_fmt"/> |
180 <assert_stderr> | 180 <assert_stderr> |
181 <has_text text="Error: FMT file has no header"/> | 181 <has_text text="Error: FMT file has no header"/> |
182 <has_text text="ERROR: All optimisations failed"/> | |
183 </assert_stderr> | 182 </assert_stderr> |
184 </test> | 183 </test> |
185 <!-- check that file_tree filter works --> | 184 <!-- check that file_tree filter works --> |
186 <test expect_num_outputs="1"> | 185 <test expect_num_outputs="1"> |
187 <param name="testing" value="false"/> | 186 <param name="testing" value="false"/> |