Closed giammi56 closed 1 year ago
Digging into the issue, I have noticed that the class has the attribute defined as:
class ScfDriver:
"""
[...]
"""
def __init__(self, comm, ostream):
[...]
# iterations data
self._iter_data = None
self._is_converged = False
self._scf_energy = 0.0
self._num_iter = 0
maybe the inheritance is not working property because of the _?
Thanks for reporting the issue. This should have been fixed in https://gitlab.com/veloxchem/veloxchem and https://anaconda.org/veloxchem/veloxchem. Could you please recompile/reinstall veloxchem and try again?
Yes, it works fine in both cases now!
The notebook contains an output error that I can reproduce directly:
which implies that
adc_res
cannot be defined:NameError: name 'adc_res' is not defined
The output before the error is the following: