annotate test-data/clustout-uep.txt @ 5:17da9f67ed33 draft default tip

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit 389608650050596b28bc0c055de9f98c513a6f65
author muon-spectroscopy-computational-project
date Fri, 26 Jul 2024 12:57:38 +0000
parents 49b6d76139da
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1
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2 ****************************
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3 | |
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4 | PYMUON-SUITE |
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5 | MuAirss Clusters report |
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6 | |
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7 ****************************
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49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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9 Name: Si
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10 Date: 2022-06-21 09:32:03.839222
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11 Structure file(s): input_structure.cell
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12 Parameter file: params.yaml
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49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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14 Clustering method: Hierarchical
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15 t = 0.2
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49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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18 *******************
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49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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20 Clusters for Si:
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21 CALCULATOR: uep
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22 2 clusters found
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25 -----------
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26 Cluster 1
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27 -----------
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28 Structures: 12
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30 Energy (eV):
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31 Minimum Average StDev
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32 -8.49 -8.49 0.00
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34 Minimum energy structure: Si_1
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37 Structure list:
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38 Si_1 Si_2 Si_5 Si_6
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39 Si_7 Si_8 Si_9 Si_10
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40 Si_11 Si_12 Si_13 Si_14
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42 -----------
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43 Cluster 2
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44 -----------
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45 Structures: 2
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46
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47 Energy (eV):
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48 Minimum Average StDev
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49 -8.43 -8.43 0.00
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51 Minimum energy structure: Si_3
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54 Structure list:
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55 Si_3 Si_4
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57 ----------
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59 Similarity (ranked):
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60 1 <--> 2 (distance = 0.218)
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62 --------------------------
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65 ==========================
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