Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
stable
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Last change
on this file since 8d56a6 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:
602 bytes
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| 1 | # ATOMDATA type Id x=3 u=3 F=3 neighbors=4
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| 2 | # Box 20 0 0 0 20 0 0 0 20
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| 3 | C 1 7.6 10 10 0 0 0 -0.2645886245 0 0 2 0 0 0
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| 4 | C 2 8.7 10 10 0 0 0 0.2645886245 0 0 1 0 0 0
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| 5 | # ATOMDATA type Id x=3 u=3 F=3 neighbors=4
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| 6 | C 1 7.573541138 10 10 0 0 0 -0.2365845645 0 0 2 0 0 0
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| 7 | C 2 8.726458862 10 10 0 0 0 0.2365845645 0 0 1 0 0 0
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| 8 | # ATOMDATA type Id x=3 u=3 F=3 neighbors=4
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| 9 | C 1 7.350010748 10 10 0 0 0 -1.058354498e-05 0 0 2 0 0 0
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| 10 | C 2 8.949989252 10 10 0 0 0 1.058354498e-05 0 0 1 0 0 0
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| 11 | # ATOMDATA type Id x=3 u=3 F=3 neighbors=4
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| 12 | C 1 7.350000748 10 10 0 0 0 0 0 0 2 0 0 0
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| 13 | C 2 8.949999252 10 10 0 0 0 0 0 0 1 0 0 0
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