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:
915 bytes
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| [37fe17] | 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 C 5 4.9998 5 0 0 0 0 0 0 2 3
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| 4 | 2 H 6.083 4.9998 5 0 0 0 0 0 0 1 0
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| 5 | 3 H 4.639 6.0208 5 0 0 0 0 0 0 1 0
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| 6 | 4 H 4.639 4.4898 5.884 0 0 0 0 0 0 1 0
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| 7 | 5 H 4.639 4.4898 4.116 0 0 0 0 0 0 1 0
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| 8 | # ATOMDATA Id type x=3 u=3 F=3 neighbors=2
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| [4fc0ea] | 9 | 1 C 5 4.9998 5 1.958361791e-06 3.488664409e-06 -5.834537369e-16 9.408753388e-05 0.0001676093929 -2.803145133e-14 2 3
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| 10 | 2 H 6.083 4.9998 5 -9.551863799e-06 -7.797612115e-08 1.764267247e-15 -3.851311484e-05 -3.143997205e-07 7.113525541e-15 1 0
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| 11 | 3 H 4.639 6.0208 5 5.136900187e-06 6.031625326e-07 1.780595646e-15 2.071198155e-05 2.431951331e-06 7.179361647e-15 1 0
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| 12 | 4 H 4.639 4.4898 5.884 -9.460119121e-06 -2.104748816e-05 2.587154955e-05 -3.81432003e-05 -8.486347224e-05 0.0001043140878 1 0
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| 13 | 5 H 4.639 4.4898 4.116 -9.460119121e-06 -2.104748816e-05 -2.587154955e-05 -3.81432003e-05 -8.486347224e-05 -0.0001043140878 1 0
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