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FermiQC / Fermi.jl

Fermi quantum chemistry program
MIT License
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OutOfMemoryError ? #140

Open Nick-Mul opened 9 months ago

Nick-Mul commented 9 months ago

Hello, I'm getting a OutOfMemoryError error (aug-cc-pvtz, mp2) is there a way to set memory in the same way as in psi4 ?

gustavojra commented 9 months ago

Hi @Nick-Mul, unfortunately we do not have many memory capabilities right now. As far I am aware, julia does not have an option to be run with a specific amount of memory, it just takes as much memory as it needs. Since our mp2 runs everything in-core it will raise an OutOfMemoryError if you don't have enough RAM.

Ideally an option to run that either using disk or direct approaches would solve this problem, but we haven't come around to code that up yet :(