When I was testing out the example on the PROFESS website where we optimize the density of fcc Al and plot its electron density, I faced some errors involving the deft array types.
Minimal code to reproduce the error:
import profess
import numpy as np
box_vectors = 4.05 * np.identity(3)
energy_cutoff = 1200
system = profess.System.create(box_vectors, energy_cutoff, ['a','ev'])
den = system.electron_density # error here
Error message:
TypeError: Unregistered type : deft::Array<double>
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/home/cw/OFDFT/profess/example/example.py", line 7, in <module>
den = system.electron_density # error here
TypeError: Unable to convert function return value to a Python type! The signature was
(self: profess.System) -> deft::Array<double>
Trying den = system.electron_density[...] still results in the same error. Not sure if this is a result of the updated pybind11, or something about my system.
Versions:
python --version gives Python 3.10.8
cmake --version gives cmake version 3.22.1
gfortran --version gives GNU Fortran (Ubuntu 9.4.0-1ubuntu1~20.04.1) 9.4.0 ...
When I was testing out the example on the PROFESS website where we optimize the density of fcc Al and plot its electron density, I faced some errors involving the
deftarray types.Minimal code to reproduce the error:
Error message:
Trying
den = system.electron_density[...]still results in the same error. Not sure if this is a result of the updatedpybind11, or something about my system.Versions:
python --versiongivesPython 3.10.8cmake --versiongivescmake version 3.22.1gfortran --versiongivesGNU Fortran (Ubuntu 9.4.0-1ubuntu1~20.04.1) 9.4.0 ...