Re: [cclib-devel] Gaussian: standard versus input orientation

[Noel O'B. <bao...@gm...>]

I've updated regression.py with a slightly more, um, useful docstring.
:-) Funny thing is, I got very confused because the docstring of the
following unittest seemed almost identical, apart from the
Irishisms...:-)

def testGaussian_basicGaussian03_dvb_un_sp_out(logfile):
    """
    This file had no atomcoords at all at all, due to only having an Input
    Orientation section and no Standard Orientation.
    """
    assert len(logfile.atomnos) == 20
    assert logfile.atomcoords.shape == (1,20,3)

def testGaussian_Gaussian03_Mo4OSibdt2_opt_log(logfile):
    """
    This file had no atomcoords as it did not contain any
    "Input orientation" sections, only "Standard orientation" sections
    """
    assert hasattr(logfile,"atomcoords")


On 11/10/06, Adam Tenderholt <a-t...@st...> wrote:
> Added a fix so that input orientation is used if standard orientation
> isn't found. Info's in the svn log. Also, updated regression.py so
> that it checks for the right dimensions of atomcoords.
>
> Adam
>
>