ramanathanlab / mdlearn

Machine learning for molecular dynamics
MIT License
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Consider using cupy.linalg.eigh to accelerate SD2 #48

Open masalim2 opened 3 years ago

masalim2 commented 3 years ago

cupy.linalg.eigh may be a drop-in replacement for numpy.linalg.eigh and yield big boost:

https://docs.cupy.dev/en/stable/reference/generated/cupy.linalg.eigh.html

@braceal