Candidate_v1.7.0
stable
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Last change
on this file since 1ca493a was 4fc0ea, checked in by Frederik Heber <frederik.heber@…>, 8 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:
705 bytes
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| Line | |
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| 1 | # Step Temperature [K] Temperature [a.u.]
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| 2 | 0 0 0
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| 3 | 1 1.401 4.43672e-06
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| 4 | 2 12.1231 3.83918e-05
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| 5 | 3 31.1417 9.86199e-05
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| 6 | 4 54.3465 0.000172105
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| 7 | 5 77.1936 0.000244458
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| 8 | 6 96.0579 0.000304198
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| 9 | 7 109.223 0.000345889
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| 10 | 8 117.142 0.000370966
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| 11 | 9 121.858 0.000385901
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| 12 | 10 125.811 0.000398422
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| 13 | 11 130.531 0.000413369
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| 14 | 12 135.791 0.000430026
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| 15 | 13 139.614 0.000442133
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| 16 | 14 139.133 0.00044061
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| 17 | 15 131.924 0.000417777
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| 18 | 16 117.233 0.000371254
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| 19 | 17 96.5924 0.00030589
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| 20 | 18 73.5771 0.000233005
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| 21 | 19 52.8126 0.000167248
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| 22 | 20 38.6023 0.000122246
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| 23 | 21 33.6441 0.000106545
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| 24 | 22 38.2553 0.000121147
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| 25 | 23 50.3448 0.000159433
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| 26 | 24 66.1376 0.000209446
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| 27 | 25 81.4161 0.00025783
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| 28 | 26 92.8668 0.000294092
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| 29 | 27 99.0622 0.000313712
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| 30 | 28 100.71 0.00031893
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| 31 | 29 100.06 0.000316871
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| 32 | 30 0 0
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