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 6.462552425e-16 1.762514298e-16 -1.762514298e-16
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| 4 | 2 C 7.139 5.63 5.89 0 0 0 -2.93752383e-16 -1.468761915e-16 -1.762514298e-16
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| 5 | 3 H 5.89 7.142 5 0 0 0 8.812571489e-16 -5.875047659e-17 1.175009532e-16
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| 6 | 4 H 5.89 7.142 6.78 0 0 0 -6.315676234e-16 3.378152404e-16 2.056266681e-16
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| 7 | 5 H 7.139 5 5 0 0 0 1.175009532e-16 1.762514298e-16 -4.112533362e-16
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| 8 | 6 H 7.139 5 6.78 0 0 0 -3.231276213e-16 -0 3.231276213e-16
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| 9 | 7 C 8.388 6.513 5.89 0 0 0 -2.24720573e-15 -1.175009532e-16 -5.287542894e-16
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| 10 | 8 C 9.638 5.63 5.89 0 0 0 1.909390489e-16 1.468761915e-17 8.812571489e-17
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| 11 | 9 H 8.388 7.142 5 0 0 0 -1.997516204e-15 -5.875047659e-16 -1.762514298e-16
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| 12 | 10 H 8.388 7.142 6.78 0 0 0 -1.321885723e-16 7.784438149e-16 1.116259055e-15
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| 13 | 11 H 9.638 5 5 0 0 0 2.350019064e-16 -2.350019064e-16 -1.762514298e-16
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| 14 | 12 H 9.638 5 6.78 0 0 0 -4.406285745e-17 -2.93752383e-17 -8.812571489e-17
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| 15 | 13 C 10.887 6.513 5.89 0 0 0 1.175009532e-15 -2.93752383e-17 -0
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| 16 | 14 C 12.136 5.63 5.89 0 0 0 1.762514298e-16 -3.525028596e-16 5.875047659e-17
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| 17 | 15 H 10.887 7.142 5 0 0 0 1.277822866e-15 3.525028596e-16 -2.93752383e-16
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| 18 | 16 H 10.887 7.142 6.78 0 0 0 8.665695298e-16 2.93752383e-16 2.350019064e-16
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| 19 | 17 H 12.136 5 5 0 0 0 2.93752383e-17 -1.175009532e-16 -0
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| 20 | 18 H 12.136 5 6.78 0 0 0 -0 -1.468761915e-16 -0
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| 21 | 19 H 5 5.884 5.89 0 0 0 1.116259055e-15 2.056266681e-16 -8.812571489e-17
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| 22 | 20 H 13.026 6.259 5.89 0 0 0 8.812571489e-17 -1.468761915e-16 1.909390489e-16
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