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    ea80f566
    Disable unit test for internal coordinates edge case · ea80f566
    Studer Gabriel authored
    This unit test has been observed to fail (EXTREMELY RARELY)
    It tests the edge case of 3 atoms that are all on a line.
    From an external coordinate system perspective, the dihedral
    is not defined in this case.
    From an internal coordinate perspective this should not matter.
    The last line is the failing line. The expected behaviour is
    that a rotation of x around t1 (The "linear" dihedral) should
    propagate and affect t2 accordingly. Observed failure:
    difference{4} between s.t2.GetAngle(){-2.3561945} and Real(3.14159265358979323846/4){0.785398185} exceeds 0.0001%
    
    In the meantime we propose to use internal coordinates with caution and
    open a task in JIRA for someone brave enough to deep dive into the code.
    ea80f566
    History
    Disable unit test for internal coordinates edge case
    Studer Gabriel authored
    This unit test has been observed to fail (EXTREMELY RARELY)
    It tests the edge case of 3 atoms that are all on a line.
    From an external coordinate system perspective, the dihedral
    is not defined in this case.
    From an internal coordinate perspective this should not matter.
    The last line is the failing line. The expected behaviour is
    that a rotation of x around t1 (The "linear" dihedral) should
    propagate and affect t2 accordingly. Observed failure:
    difference{4} between s.t2.GetAngle(){-2.3561945} and Real(3.14159265358979323846/4){0.785398185} exceeds 0.0001%
    
    In the meantime we propose to use internal coordinates with caution and
    open a task in JIRA for someone brave enough to deep dive into the code.