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planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 7f52c8654581d23a2acffc818e0c197cf8e04504
author muon-spectroscopy-computational-project
date Tue, 03 Sep 2024 11:51:27 +0000
parents 7acb53ffb96f
children
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2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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1 =================== FEFFIT RESULTS ====================
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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2 \[\[Statistics\]\]
7
e0407f36fcea planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 7f52c8654581d23a2acffc818e0c197cf8e04504
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3 n_function_calls = \d{3}
3
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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4 n_variables = 6
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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5 n_data_points = 104
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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6 n_independent = 12\.2045080
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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7 chi_square = [\d\.]{10}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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8 reduced chi_square = [\d\.]{10}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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9 r-factor = [\d\.]{10}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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10 Akaike info crit = [\d\.]{10}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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11 Bayesian info crit = [\d\.]{10}
0
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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12
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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13 \[\[Variables\]\]
3
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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14 alpha = [-\s][\d\.]{9} \+/- [\d\.]{9} \(init= 1\.0000e-7\)
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7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59
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15 e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} \(init= 1\.0000e-7\)
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59
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16 s02 = [-\s][\d\.]{9} \+/- [\d\.]{9} \(init= 1\.0000000\)
3
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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17 ss = [-\s][\d\.]{9} \+/- [\d\.]{9} \(init= 0\.0030000\)
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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18 ss2 = [-\s][\d\.]{9} \+/- [\d\.]{9} \(init= 0\.0030000\)
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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19 ss3 = [-\s][\d\.]{9} \+/- [\d\.]{9} = 'ss2'
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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20 ssfe = [-\s][\d\.]{9} \+/- [\d\.]{9} \(init= 0\.0030000\)
0
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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21
3
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22 \[\[Correlations\]\] \(unreported correlations are < 0\.100\)
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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23 \w+, \w+\s+= [\s\-]0\.\d{3}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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24 \w+, \w+\s+= [\s\-]0\.\d{3}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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25 \w+, \w+\s+= [\s\-]0\.\d{3}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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26 \w+, \w+\s+= [\s\-]0\.\d{3}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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27 \w+, \w+\s+= [\s\-]0\.\d{3}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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28 \w+, \w+\s+= [\s\-]0\.\d{3}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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29 \w+, \w+\s+= [\s\-]0\.\d{3}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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30 \w+, \w+\s+= [\s\-]0\.\d{3}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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31 \w+, \w+\s+= [\s\-]0\.\d{3}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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32 \w+, \w+\s+= [\s\-]0\.\d{3}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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33 \w+, \w+\s+= [\s\-]0\.\d{3}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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34 \w+, \w+\s+= [\s\-]0\.\d{3}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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35 \w+, \w+\s+= [\s\-]0\.\d{3}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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36 \w+, \w+\s+= [\s\-]0\.\d{3}
0
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37
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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38
3
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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39 \[\[Dataset\]\]
7
e0407f36fcea planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 7f52c8654581d23a2acffc818e0c197cf8e04504
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40 unique_id = '\w{8}'
3
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41 fit space = 'r'
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42 r-range = 1\.400, 3\.000
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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43 k-range = 3\.000, 14\.000
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44 k window, dk = 'hanning', 1\.000
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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45 paths used in fit = \['feff/feff0001\.dat', 'feff/feff0002\.dat', 'feff/feff0003\.dat', 'feff/feff0004\.dat'\]
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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46 k-weight = 2
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47 epsilon_k = Array\(mean=5\.\d{4}e-4, std=4\.5\d{3}e-4\)
3
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48 epsilon_r = [\d\.]{9}
2ceaa943a2ad planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8
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49 n_independent = 12\.205
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50
0
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51 \[\[Paths\]\]
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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52 = Path 'S1' = Rh K Edge
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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53 feffdat file = feff/feff0001\.dat, from feff run 'feff'
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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54 geometry atom x y z ipot
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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55 Rh 0\.0000, 0\.0000, 0\.0000 0 \(absorber\)
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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56 C -0\.7410, 0\.2885, -1\.7419 3
2
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57 reff = [\d\.]{9}
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
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58 degen = 1\.0000000
5
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59 n\*s02 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 's02'
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59
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60 e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'e0'
2
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61 r = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'reff \+ alpha\*reff'
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
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62 deltar = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'alpha\*reff'
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63 sigma2 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'ss'
0
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64
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65 = Path 'S2' = Rh K Edge
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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66 feffdat file = feff/feff0002\.dat, from feff run 'feff'
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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67 geometry atom x y z ipot
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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68 Rh 0\.0000, 0\.0000, 0\.0000 0 \(absorber\)
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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69 C 1\.4414, 0\.4279, 1\.2965 3
2
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70 reff = [\d\.]{9}
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
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71 degen = 1\.0000000
5
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72 n\*s02 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 's02'
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59
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73 e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'e0'
2
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74 r = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'reff \+ alpha\*reff'
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
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75 deltar = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'alpha\*reff'
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
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76 sigma2 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'ss2'
0
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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77
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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78 = Path 'S3' = Rh K Edge
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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79 feffdat file = feff/feff0003\.dat, from feff run 'feff'
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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diff changeset
80 geometry atom x y z ipot
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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81 Rh 0\.0000, 0\.0000, 0\.0000 0 \(absorber\)
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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82 C -1\.6586, -0\.1094, 1\.2084 3
2
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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83 reff = [\d\.]{9}
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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84 degen = 1\.0000000
5
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59
muon-spectroscopy-computational-project
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85 n\*s02 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 's02'
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59
muon-spectroscopy-computational-project
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86 e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'e0'
2
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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87 r = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'reff \+ alpha\*reff'
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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88 deltar = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'alpha\*reff'
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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89 sigma2 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'ss3'
0
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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90
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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91 = Path 'Fe' = Rh K Edge
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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92 feffdat file = feff/feff0004\.dat, from feff run 'feff'
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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93 geometry atom x y z ipot
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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94 Rh 0\.0000, 0\.0000, 0\.0000 0 \(absorber\)
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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95 C 0\.6043, -2\.0001, 0\.0975 3
2
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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96 reff = [\d\.]{9}
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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diff changeset
97 degen = 1\.0000000
5
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59
muon-spectroscopy-computational-project
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diff changeset
98 n\*s02 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 's02'
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59
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diff changeset
99 e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'e0'
2
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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diff changeset
100 r = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'reff \+ alpha\*reff'
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
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101 deltar = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'alpha\*reff'
f802cd616862 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
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102 sigma2 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'ssfe'
0
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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103
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
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104 =======================================================