Errors in running the simple example provided by the tutorial website

[dgehringer]

Errors in running the simple example provided by the tutorial website

[dgehringer]

@woshijamess many thanks for bringing the problem up!

It seems that there's a problem with the call to the extension module! Looks like it fails to create the underlying object

You could verify this by executing:

import numpy as np
from sqsgenerator.core.core import Structure
Structure(np.eye(3), np.array([[0.0,0.0,0.0]]), ["Fe"], (True, True, True))

and see what the exception is, that would help to examine the problem further!

There is one strange thing however. You stack trace states
structure.py line 40: super(Structure, self).init(lattice, frac_coords, symbols, pbc). However, it line 40 should be super(Structure, self).__init__(lattice, frac_coords, symbols, pbc), hence the underscores (__) are missing.
Were there changes made to the code?

[woshijamess]

Thanks for your reply.

"

import numpy as np
from sqsgenerator.core.core import Structure
Structure(np.eye(3), np.array([[0.0,0.0,0.0]]), ["Fe"], (True, True, True))
AttributeError: 'tuple' object has no attribute 'class'

The above exception was the direct cause of the following exception:

Traceback (most recent call last):
File "", line 1, in
SystemError: <method-wrapper 'iter' of list object at 0x1114f10c0> returned a result with an exception set
"

Still the tuple error.

Also, recheck the code.

Yes, it is "super(Structure, self).init(lattice, frac_coords, symbols, pbc)"

[woshijamess]

Yes, it is "super(Structure, self).""init""(lattice, frac_coords, symbols, pbc)" It has the underscore but vanish when reply.

[dgehringer]

Ohh Markdown rendering removes the underscores for 🤦
Many thanks for investigating the issue further.

I can reproduce the error ...

I'll try to fix it as fast as possible, I'll let you know

[dgehringer]

The bug should be fixed in the master branch. The also the Anaconda packages should be fixed, as a new build is available!

@woshijamess again many thanks for bringing the issue up!

[woshijamess]

Thanks very much for your hardworking even on weekends. It is fixed now.