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QuantumATK => Scripts, Tutorials and Applications => Topic started by: ulrich_poto on August 26, 2026, 11:55

Title: Exporting COSMO solvent surface
Post by: ulrich_poto on August 26, 2026, 11:55

Dear QuantumATK community,

I would like to visualize a COSMO solvent surface of a very large system but cannot do so within the GUI:

Quote

Traceback (most recent call last):
  File "zipdir/NL/GUI/Tools/Data/DataCatalogWidget.py", line 846, in _onDoubleClicked
  File "zipdir/NL/GUI/Tools/Data/DataCatalogWidget.py", line 947, in open
  File "zipdir/NL/GUI/Tools/Data/ToolAnalysisPlugins.py", line 134, in createWidget
  File "zipdir/NL/GUI/Tools/Viewer/Viewer.py", line 1023, in addObjects
  File "zipdir/NL/GUI/Tools/Viewer/Viewer.py", line 1015, in createAndPopulateScene
  File "zipdir/NL/GUI/Tools/Viewer/Viewer.py", line 413, in _addObjects
  File "zipdir/NL/GUI/Graphics/GL/Scene/Scene.py", line 712, in addCosmoSurface
  File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/SolvationModel/CosmoSolventSurface.py", line 526, in tesseraeChargeDensities
  File "zipdir/NL/CommonConcepts/PhysicalQuantity.py", line 1337, in __sub__
numpy.core._exceptions._ArrayMemoryError: Unable to allocate 740. GiB for an array with shape (918636, 36051, 3) and data type float64

While I am aware how ridiculously large this array is, I was wondering if there was any way how to export it in a (maybe even compressed) format so that it can be visualized using an alternative software? So far, I could not find any export options.

Many thanks in advance!

Kind regards,
Ulrich