Candidate_v1.6.1
ChemicalSpaceEvaluator
TremoloParser_IncreasedPrecision
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Last change
on this file since 4fc0ea was 4fc0ea, checked in by Frederik Heber <frederik.heber@…>, 7 years ago |
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TESTFIX: Changes to various regression and Python tests because of modified output precision.
- basically needed to change all .data files diff'ed against in tests.
- TESTS: Removed XFAIL from all tests marked earlier as such.
- TESTS: for the MolecularDynamics integration tests the ekin files have
slightly changed but only in the last digits (typical relative error of
1e-5 at most).
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-
Property mode
set to
100644
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File size:
1.5 KB
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| 1 | # ATOMDATA Id type x=3 u=3 F=3
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| 2 | # Box 20 0 0 0 20 0 0 0 20
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| 3 | 1 C 5.89 6.513 5.89 0 0 0 -0.001614335517 -0.004908537834 -1.104075518e-13
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| 4 | 2 C 7.139 5.63 5.89 0 0 0 -0.00299895819 0.007874422988 -1.511004279e-13
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| 5 | 3 H 5.89 7.142 5 0 0 0 -0.002135283847 -0.0002899040313 0.002510643782
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| 6 | 4 H 5.89 7.142 6.78 0 0 0 -0.002135283847 -0.0002899040313 -0.002510643782
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| 7 | 5 H 7.139 5 5 0 0 0 0.000254990946 -0.0007268359553 0.002798158798
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| 8 | 6 H 7.139 5 6.78 0 0 0 0.000254990946 -0.0007268359553 -0.002798158798
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| 9 | 7 C 8.388 6.513 5.89 0 0 0 -0.000234366827 -0.01188168642 -1.643804331e-13
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| 10 | 8 C 9.638 5.63 5.89 0 0 0 0.0002342315656 0.01153910899 -1.555454491e-13
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| 11 | 9 H 8.388 7.142 5 0 0 0 -5.973867585e-05 0.0008218675571 0.002426428688
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| 12 | 10 H 8.388 7.142 6.78 0 0 0 -5.973867584e-05 0.0008218675571 -0.002426428688
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| 13 | 11 H 9.638 5 5 0 0 0 5.958576398e-05 -0.0006507293915 0.002546675089
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| 14 | 12 H 9.638 5 6.78 0 0 0 5.958576397e-05 -0.0006507293915 -0.002546675089
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| 15 | 13 C 10.887 6.513 5.89 0 0 0 0.002994864134 -0.008221979292 -1.356306109e-13
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| 16 | 14 C 12.136 5.63 5.89 0 0 0 0.00161459652 0.004590569471 -1.395427146e-13
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| 17 | 15 H 10.887 7.142 5 0 0 0 -0.000254310253 0.0008980356479 0.002677868119
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| 18 | 16 H 10.887 7.142 6.78 0 0 0 -0.000254310253 0.0008980356479 -0.002677868119
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| 19 | 17 H 12.136 5 5 0 0 0 0.002135670548 0.0004622770443 0.002632670144
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| 20 | 18 H 12.136 5 6.78 0 0 0 0.002135670548 0.0004622770444 -0.002632670145
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| 21 | 19 H 5 5.884 5.89 0 0 0 -0.0004562011253 0.004025729252 -1.543019769e-15
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| 22 | 20 H 13.026 6.259 5.89 0 0 0 0.0004583404742 -0.004047048894 -6.30881986e-16
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