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:
557 bytes
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| 1 | # ATOMDATA Id type x=3 u=3 F=3 neighbors=2
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| 2 | # Box 10 0 0 0 10 0 0 0 10
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| 3 | 1 O 5 5 4.628 0 0 0 0 0 0 2 3
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| 4 | 2 H 5.72 5 5.186 0 0 0 0 0 0 1 0
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| 5 | 3 H 4.28 5 5.186 0 0 0 0 0 0 1 0
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| 6 | # ATOMDATA Id type x=3 u=3 F=3 neighbors=2
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| 7 | 1 O 5 5 4.628 5.026486633e-16 5.079728472e-16 -0.0005547061447 3.217982862e-14 3.250823033e-14 -0.03549897444 2 3
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| 8 | 2 H 5.72 5 5.186 0.008368844759 -4.037712516e-15 0.004402154568 0.03374318207 -1.628005687e-14 0.01774948722 1 0
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| 9 | 3 H 4.28 5 5.186 -0.008368844759 -4.024844609e-15 0.004402154568 -0.03374318207 -1.622817346e-14 0.01774948722 1 0
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