KDB bugs

eOn code for long time scale dynamics

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KDB bugs

Post by mjwaters »

Hi all,

I found 2 bugs in KDB and found a fix.

In kdb.py, on line 78:

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        #if ibox == None:   #old check, raises ValueError on ndarrays
        if type(ibox) != numpy.ndarray and type(ibox) != list and type(ibox) != tuple:  # my fix
            ibox = numpy.linalg.inv(box)
        vdir = numpy.dot(r, ibox)
In local_db.py, on line 156:

Code: Select all

        # if mode = None, create array of zeros.
        #if mode == None: #old check, raises ValueError on ndarrays
        if type(mode) != numpy.ndarray and type(mode) != list and type(mode) != tuple: # my fix
            mode = numpy.zeros((len(atoms),3))
        # get important data from ase.Atoms instance
A better solution is probably to try type casting the inputs to ndarrays and if they pass, check to see if they have the right dimensions. But I'm new around here and don't want raise a kerfuffle.

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Re: KDB bugs

Post by graeme »

Thanks for the bug fixes! They have been added to the eon code.
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