OrbitalFactory('realhydrogen') broken

[greschd]

version: 1.0.0a4

Since there is no 'realhydrogen' entry-point in the setup.py, the OrbitalFactory('realhydrogen') no longer works. Is this intentional or not?

[greschd]

The RealhydrogenOrbital class itself also doesn't seem to work (fresh virtualenv with only aiida-core==1.0.0a4 installed):

Python 2.7.15rc1 (default, Nov 12 2018, 14:31:15) 
Type "copyright", "credits" or "license" for more information.

IPython 5.8.0 -- An enhanced Interactive Python.
?         -> Introduction and overview of IPython's features.
%quickref -> Quick reference.
help      -> Python's own help system.
object?   -> Details about 'object', use 'object??' for extra details.

In [1]: from aiida.common.orbital.realhydrogen import RealhydrogenOrbital

In [2]: RealhydrogenOrbital()
Out[2]: ---------------------------------------------------------------------------
KeyError                                  Traceback (most recent call last)
/home/greschd/.virtualenvs/tmp-2ced87eca3e0a8aa/local/lib/python2.7/site-packages/IPython/core/formatters.pyc in __call__(self, obj)
    697                 type_pprinters=self.type_printers,
    698                 deferred_pprinters=self.deferred_printers)
--> 699             printer.pretty(obj)
    700             printer.flush()
    701             return stream.getvalue()

/home/greschd/.virtualenvs/tmp-2ced87eca3e0a8aa/local/lib/python2.7/site-packages/IPython/lib/pretty.pyc in pretty(self, obj)
    401                         if cls is not object \
    402                                 and callable(cls.__dict__.get('__repr__')):
--> 403                             return _repr_pprint(obj, self, cycle)
    404 
    405             return _default_pprint(obj, self, cycle)

/home/greschd/.virtualenvs/tmp-2ced87eca3e0a8aa/local/lib/python2.7/site-packages/IPython/lib/pretty.pyc in _repr_pprint(obj, p, cycle)
    701     """A pprint that just redirects to the normal repr function."""
    702     # Find newlines and replace them with p.break_()
--> 703     output = repr(obj)
    704     for idx,output_line in enumerate(output.splitlines()):
    705         if idx:

/home/greschd/.virtualenvs/tmp-2ced87eca3e0a8aa/local/lib/python2.7/site-packages/aiida/common/orbital/__init__.pyc in __repr__(self)
     56 
     57     def __repr__(self):
---> 58         module_name = self.get_orbital_dict()['module_name']
     59         return '<{}: {}>'.format(module_name, str(self))
     60 

KeyError: 'module_name'

[DanielMarchand]

@greschd @giovannipizzi was this issue ever resolved? (in my personal alpha4 release this also fails). Are there other plugins that make use of OrbitalData? Maybe it would make sense to move this out of aiida_core and into wannier90

[giovannipizzi]

The original aim was to have a generic class to manage orbitals.
Now, I don't know how many are actually using it... @vdikan, is siesta using this or not?
In any case, I wouldn't move it out for now, but instead move it with #2686 as already mentioned there.

On the other hand, the implementation is quite convoluted and untested. I am now refactoring a bit the code and will make a PR soon.

[vdikan]

No, at the moment we don't use it.