source: tests/integration/MolecularDynamics/post/ethane.ekin@ 8d56a6

Candidate_v1.6.1 ChemicalSpaceEvaluator
Last change on this file since 8d56a6 was 4fc0ea, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

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).
  • Property mode set to 100644
File size: 705 bytes
RevLine 
[37fe17]1# Step Temperature [K] Temperature [a.u.]
20 0 0
31 1.401 4.43672e-06
[4fc0ea]42 12.1231 3.83918e-05
[37fe17]53 31.1417 9.86199e-05
64 54.3465 0.000172105
75 77.1936 0.000244458
86 96.0579 0.000304198
[4fc0ea]97 109.223 0.000345889
108 117.142 0.000370966
[37fe17]119 121.858 0.000385901
1210 125.811 0.000398422
1311 130.531 0.000413369
1412 135.791 0.000430026
1513 139.614 0.000442133
1614 139.133 0.00044061
[4fc0ea]1715 131.924 0.000417777
[37fe17]1816 117.233 0.000371254
1917 96.5924 0.00030589
2018 73.5771 0.000233005
[4fc0ea]2119 52.8126 0.000167248
2220 38.6023 0.000122246
[37fe17]2321 33.6441 0.000106545
[4fc0ea]2422 38.2553 0.000121147
[37fe17]2523 50.3448 0.000159433
[4fc0ea]2624 66.1376 0.000209446
[37fe17]2725 81.4161 0.00025783
[4fc0ea]2826 92.8668 0.000294092
2927 99.0622 0.000313712
[37fe17]3028 100.71 0.00031893
3129 100.06 0.000316871
3230 0 0
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