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votca / PyVOTCA

Generic tools to interact with Votca using Python
Apache License 2.0
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HDF5 reading broken #7

Closed baumeier closed 3 years ago

baumeier commented 3 years ago

Reading the energies from an existing hdf5 *.orb file is broken.

Calling:

votca.getEnergies('./CO.orb')

throws:

Traceback (most recent call last):
  File "run_votca.py", line 30, in <module>
    votca.getEnergies('./CO.orb')
  File "/data/bbaumeie/PyVOTCA/PyVOTCA/wrapper.py", line 116, in getEnergies
    self.homo = int(orb.attrs['occupied_levels'])
  File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "/home/bbaumeie/miniconda3/lib/python3.8/site-packages/h5py/_hl/attrs.py", line 56, in __getitem__
    attr = h5a.open(self._id, self._e(name))
  File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "h5py/h5a.pyx", line 80, in h5py.h5a.open
ValueError: Invalid location identifier (invalid identifier type to function)