Mercurial > repos > muon-spectroscopy-computational-project > pm_asephonons
comparison pm_asephonons.xml @ 1:641fda3dfb62 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_asephonons commit 6a07c4caed5ef35f35198d54ebafd7d1d6d60edb
author | muon-spectroscopy-computational-project |
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date | Thu, 15 Sep 2022 10:24:36 +0000 |
parents | 4bc5e66259ca |
children | dd3ca8457fcd |
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0:4bc5e66259ca | 1:641fda3dfb62 |
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62 <outputs> | 62 <outputs> |
63 <data label="phonons outputs of $structure.name" name="phonon_outputs" format="zip" from_work_dir="out_zip.zip"/> | 63 <data label="phonons outputs of $structure.name" name="phonon_outputs" format="zip" from_work_dir="out_zip.zip"/> |
64 <data label="phonon report for $structure.name" name="phonon_report" format="txt" from_work_dir="phonon_report.txt"/> | 64 <data label="phonon report for $structure.name" name="phonon_report" format="txt" from_work_dir="phonon_report.txt"/> |
65 </outputs> | 65 </outputs> |
66 <tests> | 66 <tests> |
67 <test> | 67 <test expect_num_outputs="2"> |
68 <param name="structure" value="Si.cell" ftype="cell"/> | 68 <param name="structure" value="Si.cell" ftype="cell"/> |
69 <param name="name" value="Si"/> | 69 <param name="name" value="Si"/> |
70 <param name="dftb_set" value="pbc-0-3"/> | 70 <param name="dftb_set" value="pbc-0-3"/> |
71 <output name="phonon_report" file="test_out.txt" ftype="txt" compare="re_match"> | 71 <output name="phonon_report" file="test_out.txt" ftype="txt" compare="re_match"> |
72 <assert_contents> | 72 <assert_contents> |
73 <has_size value="8155" delta="20"/> | 73 <has_size value="8155" delta="20"/> |
74 </assert_contents> | 74 </assert_contents> |
75 </output> | 75 </output> |
76 </test> | 76 </test> |
77 <test> | 77 <test expect_num_outputs="2"> |
78 <param name="structure" value="Si.cif" ftype="cif"/> | 78 <param name="structure" value="Si.cif" ftype="cif"/> |
79 <param name="name" value="Si"/> | 79 <param name="name" value="Si"/> |
80 <param name="dftb_set" value="pbc-0-3"/> | 80 <param name="dftb_set" value="pbc-0-3"/> |
81 <output name="phonon_report" file="test_out.txt" ftype="txt" compare="re_match"> | 81 <output name="phonon_report" file="test_out.txt" ftype="txt" compare="re_match"> |
82 <assert_contents> | 82 <assert_contents> |
83 <has_size value="8155" delta="20"/> | 83 <has_size value="8155" delta="20"/> |
84 </assert_contents> | 84 </assert_contents> |
85 </output> | 85 </output> |
86 </test> | 86 </test> |
87 <test> | 87 <test expect_num_outputs="2"> |
88 <param name="structure" value="Si.xyz" ftype="xyz"/> | 88 <param name="structure" value="Si.xyz" ftype="xyz"/> |
89 <param name="name" value="Si"/> | 89 <param name="name" value="Si"/> |
90 <param name="dftb_set" value="pbc-0-3"/> | 90 <param name="dftb_set" value="pbc-0-3"/> |
91 <output name="phonon_report" file="test_out.txt" ftype="txt" compare="re_match"> | 91 <output name="phonon_report" file="test_out.txt" ftype="txt" compare="re_match"> |
92 <assert_contents> | 92 <assert_contents> |
93 <has_size value="8155" delta="20"/> | 93 <has_size value="8155" delta="20"/> |
94 </assert_contents> | 94 </assert_contents> |
95 </output> | 95 </output> |
96 </test> | 96 </test> |
97 <test> | 97 <test expect_num_outputs="2"> |
98 <param name="structure" value="Si.extxyz" ftype="extxyz"/> | 98 <param name="structure" value="Si.extxyz" ftype="extxyz"/> |
99 <param name="name" value="Si"/> | 99 <param name="name" value="Si"/> |
100 <param name="dftb_set" value="pbc-0-3"/> | 100 <param name="dftb_set" value="pbc-0-3"/> |
101 <output name="phonon_report" file="test_out.txt" ftype="txt" compare="re_match"> | 101 <output name="phonon_report" file="test_out.txt" ftype="txt" compare="re_match"> |
102 <assert_contents> | 102 <assert_contents> |