Candidate_v1.6.1
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Last change
on this file 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:
688 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 58.4772 0.000185187
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| 4 | 2 460.379 0.00145794
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| 5 | 3 981.739 0.00310899
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| 6 | 4 1299.18 0.00411426
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| 7 | 5 1266.57 0.004011
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| 8 | 6 946.919 0.00299872
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| 9 | 7 518.562 0.00164219
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| 10 | 8 170.207 0.000539013
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| 11 | 9 35.1933 0.000111451
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| 12 | 10 162.27 0.000513879
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| 13 | 11 507.542 0.00160729
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| 14 | 12 940.707 0.00297904
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| 15 | 13 1272.31 0.00402916
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| 16 | 14 1318.27 0.00417471
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| 17 | 15 1006.99 0.00318896
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| 18 | 16 479.95 0.00151991
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| 19 | 17 65.9985 0.000209005
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| 20 | 18 58.5834 0.000185523
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| 21 | 19 461.338 0.00146097
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| 22 | 20 984.812 0.00311872
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| 23 | 21 1298.47 0.00411202
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| 24 | 22 1256.9 0.00398037
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| 25 | 23 929.163 0.00294249
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| 26 | 24 498.929 0.00158002
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| 27 | 25 156.409 0.000495318
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| 28 | 26 32.7667 0.000103766
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| 29 | 27 172.319 0.000545702
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| 30 | 28 526.098 0.00166605
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| 31 | 29 959.914 0.00303987
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| 32 | 30 0 0
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