source: tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data

Candidate_v1.6.1
Last change on this file was 4fc0ea, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

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).
  • Property mode set to 100644
File size: 602 bytes
RevLine 
[075357]1# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
2# Box 20 0 0 0 20 0 0 0 20
[4fc0ea]3C 1 7.6 10 10 0 0 0 -0.2645886245 0 0 2 0 0 0
4C 2 8.7 10 10 0 0 0 0.2645886245 0 0 1 0 0 0
[075357]5# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
[4fc0ea]6C 1 7.573541138 10 10 0 0 0 -0.2365845645 0 0 2 0 0 0
7C 2 8.726458862 10 10 0 0 0 0.2365845645 0 0 1 0 0 0
[075357]8# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
[4fc0ea]9C 1 7.350010748 10 10 0 0 0 -1.058354498e-05 0 0 2 0 0 0
10C 2 8.949989252 10 10 0 0 0 1.058354498e-05 0 0 1 0 0 0
[075357]11# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
[4fc0ea]12C 1 7.350000748 10 10 0 0 0 0 0 0 2 0 0 0
13C 2 8.949999252 10 10 0 0 0 0 0 0 1 0 0 0
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