Crispy Notebook Temperature Error

[Will]

There is an unknown error inside the crispy module for jupyter notebooks which manifests into an incomplete/empty XAS simulation.

Crispy GUI:
Trying to calculate the XAS of the L2,3 (2p) edge of Fe2+ with an Oh geometry at 298K runs perfectly.

Crispy Notebook:
Doing the following inside a jupyter notebook causes Quanty/Crispy to produce an empty simulation output.

from crispy.notebook import calculation

element = 'Fe2+'
geometry = 'Oh'

calc = calculation(element, geometry, 'XAS', "L2,3 (2p)")
calc.temperature(50)

calc.run()
data = calc.spectra.calculated()

energies = data['Isotropic Absorption']['x']
intensities = data['Isotropic Absorption']['signal']

Temperatures <50K are ok (except for 0). But anything >=50K results in empty energy and intensity arrays.

[Will]

This seems to only be an issue with the AMD Threadripper installation we have. So this is probably another compilation error of Quanty

[Will]

This also only seems to happen when you limit the number of cores a single process can use. If you limit it to 4 on the AMD Threadripper then there is no spectral output, but if you allow for 8cores + then the simulations continue as normal