Changeset 4fc0ea for tests/regression/Molecules
- Timestamp:
- Apr 12, 2018, 10:03:28 AM (7 years ago)
- Branches:
- Candidate_v1.6.1, ChemicalSpaceEvaluator, TremoloParser_IncreasedPrecision
- Children:
- 8d56a6
- Parents:
- fba720
- git-author:
- Frederik Heber <frederik.heber@…> (09/06/17 14:03:42)
- git-committer:
- Frederik Heber <frederik.heber@…> (04/12/18 10:03:28)
- Location:
- tests/regression/Molecules/Copy
- Files:
-
- 2 edited
-
post/tensid.data (modified) (1 diff)
-
testsuite-molecules-copy-molecule.at (modified) (2 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Molecules/Copy/post/tensid.data
rfba720 r4fc0ea 58 58 56 H12 SLES 1 19.755 15.669 22.942 HAL3 54 0 0 0 0.09 59 59 57 H12 SLES 1 19.381 16.794 24.275 HAL3 54 0 0 0 0.09 60 58 NA SLES 1 7.1563 7 10.1281 11.2412NA 0 0 0 0 161 59 S SLES 1 6.0413 7 8.77709 13.7122SL 60 61 62 63 1.3362 60 OS1 SLES 1 5.5473 7 7.96909 12.5842OSL 59 64 0 0 -0.2863 61 OS2 SLES 1 5.4333 7 9.96809 13.1622O2L 59 0 0 0 -0.6564 62 OS3 SLES 1 7.4113 7 8.54909 13.3142O2L 59 0 0 0 -0.6565 63 OS4 SLES 1 5.5203 7 8.18109 14.9102O2L 59 0 0 0 -0.6566 64 C2 SLES 1 4.7773 7 6.83509 12.6322CC32A 60 65 66 67 -0.1167 65 H2A SLES 1 3.7923 7 7.04409 13.1272HCA2 64 0 0 0 0.0968 66 H2B SLES 1 5.3093 7 6.01209 13.1792HCA2 64 0 0 0 0.0969 67 C1 SLES 1 4.5993 7 6.50209 11.1352CC32A 64 68 69 70 -0.0170 68 H1B SLES 1 4.0963 7 7.34509 10.5942HCA2 67 0 0 0 0.0971 69 H1A SLES 1 5.5873 7 6.30509 10.6512HCA2 67 0 0 0 0.0972 70 O1 SLES 1 3.8463 7 5.38709 10.7832OC30A 67 71 0 0 -0.3473 71 C2 SLES 1 3.2623 7 4.62409 11.8232CC32A 70 72 73 74 -0.0174 72 H2A SLES 1 2.5633 7 5.26309 12.4352HCA2 71 0 0 0 0.0975 73 H2B SLES 1 4.0403 7 4.20309 12.5022HCA2 71 0 0 0 0.0976 74 C1 SLES 1 2.5453 7 3.79409 10.6972CC32A 71 75 76 77 -0.0177 75 H1B SLES 1 1.5653 7 4.09409 11.0912HCA2 74 0 0 0 0.0978 76 H1A SLES 1 3.2203 7 2.97309 11.1362HCA2 74 0 0 0 0.0979 77 O1 SLES 1 2.0683 7 2.69009 9.97225OC30A 74 78 0 0 -0.3480 78 C1 SLES 1 1.2383 7 1.75409 10.6452CTL2 77 79 80 81 -0.1881 79 H11 SLES 1 0.398368 2.18809 11.2562HAL2 78 0 0 0 0.0982 80 H12 SLES 1 1.8483 7 1.11609 11.3332HAL2 78 0 0 0 0.0983 81 C2 SLES 1 0.718368 0.976088 9.43725CTL2 78 82 83 84 -0.1884 82 H21 SLES 1 0.0583684 1.58009 8.76925HAL2 81 0 0 0 0.0985 83 H22 SLES 1 1.5343 7 0.520088 8.82525HAL2 81 0 0 0 0.0986 84 C3 SLES 1 -0.074631 6 -0.102912 10.0562CTL2 81 85 86 87 -0.1887 85 H31 SLES 1 -0.86663 2 0.427088 10.6522HAL2 84 0 0 0 0.0988 86 H32 SLES 1 0.652368 -0.656912 10.7122HAL2 84 0 0 0 0.0989 87 C4 SLES 1 -0.77063 2 -1.12991 9.22325CTL2 84 88 89 90 -0.1890 88 H41 SLES 1 -1.51963 -0.659912 8.53925HAL2 87 0 0 0 0.0991 89 H42 SLES 1 -0.047631 6 -1.70591 8.59925HAL2 87 0 0 0 0.0992 90 C5 SLES 1 -1.39563 -1.94391 10.3642CTL2 87 91 92 93 -0.1893 91 H51 SLES 1 -2.05363 -1.29191 10.9982HAL2 90 0 0 0 0.0994 92 H52 SLES 1 -0.59963 2 -2.32591 11.0562HAL2 90 0 0 0 0.0995 93 C6 SLES 1 -2.20763 -3.10691 9.98825CTL2 90 94 95 96 -0.1896 94 H61 SLES 1 -3.21563 -2.95191 10.4602HAL2 93 0 0 0 0.0997 95 H62 SLES 1 -1.75763 -3.98891 10.5182HAL2 93 0 0 0 0.0998 96 C7 SLES 1 -2.35263 -3.39591 8.48925CTL2 93 97 98 99 -0.1899 97 H71 SLES 1 -2.86763 -2.58691 7.91925HAL2 96 0 0 0 0.09100 98 H72 SLES 1 -1.39163 -3.63691 7.97825HAL2 96 0 0 0 0.09101 99 C8 SLES 1 -3.21563 -4.60291 8.56625CTL2 96 100 101 102 -0.18102 100 H81 SLES 1 -4.15063 -4.28991 9.11025HAL2 99 0 0 0 0.09103 101 H82 SLES 1 -2.64263 -5.36191 9.17125HAL2 99 0 0 0 0.09104 102 C9 SLES 1 -3.65763 -5.29491 7.32425CTL2 99 103 104 105 -0.18105 103 H91 SLES 1 -4.25363 -4.60191 6.68925HAL2 102 0 0 0 0.09106 104 H92 SLES 1 -2.77463 -5.65391 6.74925HAL2 102 0 0 0 0.09107 105 C10 SLES 1 -4.48763 -6.42791 7.92425CTL2 102 106 107 108 -0.18108 106 H10 SLES 1 -5.31663 -6.00291 8.55225HAL2 105 0 0 0 0.09109 107 H10 SLES 1 -3.84863 -7.04691 8.61125HAL2 105 0 0 0 0.09110 108 C11 SLES 1 -5.10663 -7.35491 6.92925CTL2 105 109 110 111 -0.18111 109 H11 SLES 1 -5.75663 -6.74091 6.26325HAL2 108 0 0 0 0.09112 110 H11 SLES 1 -4.27963 -7.79091 6.32225HAL2 108 0 0 0 0.09113 111 C12 SLES 1 -5.90363 -8.43291 7.66925CTL3 108 112 113 114 -0.27114 112 H12 SLES 1 -6.97263 -8.37591 7.38625HAL3 111 0 0 0 0.09115 113 H12 SLES 1 -5.48563 -9.43391 7.44625HAL3 111 0 0 0 0.09116 114 H12 SLES 1 -5.85963 -8.30891 8.77925HAL3 111 0 0 0 0.0960 58 NA SLES 1 7.156368421 10.12808772 11.24124561 NA 0 0 0 0 1 61 59 S SLES 1 6.041368421 8.777087719 13.71224561 SL 60 61 62 63 1.33 62 60 OS1 SLES 1 5.547368421 7.969087719 12.58424561 OSL 59 64 0 0 -0.28 63 61 OS2 SLES 1 5.433368421 9.968087719 13.16224561 O2L 59 0 0 0 -0.65 64 62 OS3 SLES 1 7.411368421 8.549087719 13.31424561 O2L 59 0 0 0 -0.65 65 63 OS4 SLES 1 5.520368421 8.181087719 14.91024561 O2L 59 0 0 0 -0.65 66 64 C2 SLES 1 4.777368421 6.835087719 12.63224561 CC32A 60 65 66 67 -0.11 67 65 H2A SLES 1 3.792368421 7.044087719 13.12724561 HCA2 64 0 0 0 0.09 68 66 H2B SLES 1 5.309368421 6.012087719 13.17924561 HCA2 64 0 0 0 0.09 69 67 C1 SLES 1 4.599368421 6.502087719 11.13524561 CC32A 64 68 69 70 -0.01 70 68 H1B SLES 1 4.096368421 7.345087719 10.59424561 HCA2 67 0 0 0 0.09 71 69 H1A SLES 1 5.587368421 6.305087719 10.65124561 HCA2 67 0 0 0 0.09 72 70 O1 SLES 1 3.846368421 5.387087719 10.78324561 OC30A 67 71 0 0 -0.34 73 71 C2 SLES 1 3.262368421 4.624087719 11.82324561 CC32A 70 72 73 74 -0.01 74 72 H2A SLES 1 2.563368421 5.263087719 12.43524561 HCA2 71 0 0 0 0.09 75 73 H2B SLES 1 4.040368421 4.203087719 12.50224561 HCA2 71 0 0 0 0.09 76 74 C1 SLES 1 2.545368421 3.794087719 10.69724561 CC32A 71 75 76 77 -0.01 77 75 H1B SLES 1 1.565368421 4.094087719 11.09124561 HCA2 74 0 0 0 0.09 78 76 H1A SLES 1 3.220368421 2.973087719 11.13624561 HCA2 74 0 0 0 0.09 79 77 O1 SLES 1 2.068368421 2.690087719 9.972245614 OC30A 74 78 0 0 -0.34 80 78 C1 SLES 1 1.238368421 1.754087719 10.64524561 CTL2 77 79 80 81 -0.18 81 79 H11 SLES 1 0.3983684211 2.188087719 11.25624561 HAL2 78 0 0 0 0.09 82 80 H12 SLES 1 1.848368421 1.116087719 11.33324561 HAL2 78 0 0 0 0.09 83 81 C2 SLES 1 0.7183684211 0.9760877193 9.437245614 CTL2 78 82 83 84 -0.18 84 82 H21 SLES 1 0.05836842105 1.580087719 8.769245614 HAL2 81 0 0 0 0.09 85 83 H22 SLES 1 1.534368421 0.5200877193 8.825245614 HAL2 81 0 0 0 0.09 86 84 C3 SLES 1 -0.07463157895 -0.1029122807 10.05624561 CTL2 81 85 86 87 -0.18 87 85 H31 SLES 1 -0.8666315789 0.4270877193 10.65224561 HAL2 84 0 0 0 0.09 88 86 H32 SLES 1 0.6523684211 -0.6569122807 10.71224561 HAL2 84 0 0 0 0.09 89 87 C4 SLES 1 -0.7706315789 -1.129912281 9.223245614 CTL2 84 88 89 90 -0.18 90 88 H41 SLES 1 -1.519631579 -0.6599122807 8.539245614 HAL2 87 0 0 0 0.09 91 89 H42 SLES 1 -0.04763157895 -1.705912281 8.599245614 HAL2 87 0 0 0 0.09 92 90 C5 SLES 1 -1.395631579 -1.943912281 10.36424561 CTL2 87 91 92 93 -0.18 93 91 H51 SLES 1 -2.053631579 -1.291912281 10.99824561 HAL2 90 0 0 0 0.09 94 92 H52 SLES 1 -0.5996315789 -2.325912281 11.05624561 HAL2 90 0 0 0 0.09 95 93 C6 SLES 1 -2.207631579 -3.106912281 9.988245614 CTL2 90 94 95 96 -0.18 96 94 H61 SLES 1 -3.215631579 -2.951912281 10.46024561 HAL2 93 0 0 0 0.09 97 95 H62 SLES 1 -1.757631579 -3.988912281 10.51824561 HAL2 93 0 0 0 0.09 98 96 C7 SLES 1 -2.352631579 -3.395912281 8.489245614 CTL2 93 97 98 99 -0.18 99 97 H71 SLES 1 -2.867631579 -2.586912281 7.919245614 HAL2 96 0 0 0 0.09 100 98 H72 SLES 1 -1.391631579 -3.636912281 7.978245614 HAL2 96 0 0 0 0.09 101 99 C8 SLES 1 -3.215631579 -4.602912281 8.566245614 CTL2 96 100 101 102 -0.18 102 100 H81 SLES 1 -4.150631579 -4.289912281 9.110245614 HAL2 99 0 0 0 0.09 103 101 H82 SLES 1 -2.642631579 -5.361912281 9.171245614 HAL2 99 0 0 0 0.09 104 102 C9 SLES 1 -3.657631579 -5.294912281 7.324245614 CTL2 99 103 104 105 -0.18 105 103 H91 SLES 1 -4.253631579 -4.601912281 6.689245614 HAL2 102 0 0 0 0.09 106 104 H92 SLES 1 -2.774631579 -5.653912281 6.749245614 HAL2 102 0 0 0 0.09 107 105 C10 SLES 1 -4.487631579 -6.427912281 7.924245614 CTL2 102 106 107 108 -0.18 108 106 H10 SLES 1 -5.316631579 -6.002912281 8.552245614 HAL2 105 0 0 0 0.09 109 107 H10 SLES 1 -3.848631579 -7.046912281 8.611245614 HAL2 105 0 0 0 0.09 110 108 C11 SLES 1 -5.106631579 -7.354912281 6.929245614 CTL2 105 109 110 111 -0.18 111 109 H11 SLES 1 -5.756631579 -6.740912281 6.263245614 HAL2 108 0 0 0 0.09 112 110 H11 SLES 1 -4.279631579 -7.790912281 6.322245614 HAL2 108 0 0 0 0.09 113 111 C12 SLES 1 -5.903631579 -8.432912281 7.669245614 CTL3 108 112 113 114 -0.27 114 112 H12 SLES 1 -6.972631579 -8.375912281 7.386245614 HAL3 111 0 0 0 0.09 115 113 H12 SLES 1 -5.485631579 -9.433912281 7.446245614 HAL3 111 0 0 0 0.09 116 114 H12 SLES 1 -5.859631579 -8.308912281 8.779245614 HAL3 111 0 0 0 0.09 -
tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at
rfba720 r4fc0ea 20 20 AT_SETUP([Molecules - Copy molecule]) 21 21 AT_KEYWORDS([molecules copy-molecule]) 22 AT_XFAIL_IF([/bin/true])23 22 24 23 file=test-copy.xyz … … 59 58 AT_SETUP([Molecules - Copy molecule with Redo]) 60 59 AT_KEYWORDS([molecules copy-molecule redo]) 61 AT_XFAIL_IF([/bin/true])62 60 63 61 file=test-copy.xyz
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