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lauri-codes avatar lauri-codes commented on July 3, 2024

Hi @braxtonowens!

Thanks for the report. I will look into this when I get a chance. I think the test needs to run the create-function several times and see if the memory usage goes out of control even with the garbage collection kicking in.

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braxtonowens avatar braxtonowens commented on July 3, 2024

Just wondering about the state of this change.

Also, I thought you should know that when I try and describe materials with a large amount of atoms(~188,000), my nodes run out of available memory. Specifically, this was tested with SOAP and ACSF. I only mention this because quippy SOAP seemed to be able to handle that size.

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