Candidate_v1.6.1
ChemicalSpaceEvaluator
TremoloParser_IncreasedPrecision
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Last change
on this file since 4fc0ea 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:
1.4 KB
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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 C 4.3755 5.44175 5 0 0 0 0 0 0 2 3
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| 4 | 2 C 5.6245 4.55875 5 0 0 0 0 0 0 1 5
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| 5 | 3 H 4.3755 6.07075 4.11 0 0 0 0 0 0 1 0
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| 6 | 4 H 4.3755 6.07075 5.89 0 0 0 0 0 0 1 0
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| 7 | 5 H 5.6245 3.92875 4.11 0 0 0 0 0 0 2 0
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| 8 | 6 H 5.6245 3.92875 5.89 0 0 0 0 0 0 2 0
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| 9 | 7 H 3.4855 4.81275 5 0 0 0 0 0 0 1 0
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| 10 | 8 H 6.5145 5.18775 5 0 0 0 0 0 0 2 0
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| 11 | # ATOMDATA Id type x=3 u=3 F=3 neighbors=2
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| 12 | 1 C 4.3755 5.44175 5 -3.57001469e-05 2.50192479e-05 -9.461310916e-16 -0.001715177858 0.001202024746 -4.545636187e-14 2 3
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| 13 | 2 C 5.6245 4.55875 5 3.564538842e-05 -3.177753901e-05 -9.588556501e-16 0.001712547041 -0.001526720084 -4.606770055e-14 1 5
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| 14 | 3 H 4.3755 6.07075 4.11 -0.0005261979678 -8.119135819e-05 0.000654128466 -0.002121630206 -0.0003273635562 0.002637445975 1 0
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| 15 | 4 H 4.3755 6.07075 5.89 -0.0005261979678 -8.119135819e-05 -0.000654128466 -0.002121630206 -0.0003273635562 -0.002637445975 1 0
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| 16 | 5 H 5.6245 3.92875 4.11 0.0005263500211 0.0001243574185 0.000684367619 0.002122243285 0.0005014091116 0.00275937024 2 0
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| 17 | 6 H 5.6245 3.92875 5.89 0.0005263500211 0.0001243574185 -0.000684367619 0.002122243285 0.0005014091116 -0.00275937024 2 0
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| 18 | 7 H 3.4855 4.81275 5 0.0001270257901 0.0008262654819 4.087023093e-15 0.0005121679859 0.003331502423 1.647884021e-14 1 0
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| 19 | 8 H 6.5145 5.18775 5 -0.0001266774126 -0.000832068005 4.271404657e-15 -0.0005107633276 -0.003354898196 1.722226667e-14 2 0
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