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Wrong equations for the MLCT on-site energies

1

The starting equations used to derive the on-site energies are wrong. The correct equations are: e_3d_i = U_3d_3d_i * (-NElectrons_3d + 1) / 2 e_L2_i = Delta_3d_L2_i + U_3d_3d_i *...

mretegan

Changing Gamma and Gaussian broadening in XAS calculations has no effect

1

Changing the Gamma parameter to adjust the life time broadening in XAS calculations and the Gaussian resolution broadening does not have an effect. When starting a calculation they seem to...

kkummer

Running calculations fails if the current folder path gets corrupted. ``` Traceback (most recent call last): File "/Users/marius/crispy/crispy/quanty/main.py", line 501, in run self.state.run() File "/Users/marius/crispy/crispy/quanty/calculation.py", line 743, in run self.saveInput()...

mretegan

Make `qtpy` the interface to Qt

mretegan

Update to PyQt6

1

Maybe it is time to update to PyQt6...

mretegan

Loading Quanty Simulations

2

Is there any option to load previously generated `*spec`-files?

Anselmoo

mretegan

At the moment the threshold is set to the machine epsilon for double precision, which is very conservative.

mretegan

mretegan

Add the stats widget from silx once it has an icon.

mretegan