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pckl=None doesn't work

1

It looks like active calculator does not accept None type.

changwmyung

Theoretically Stress=stress1 + stress2, where stress1 = (sum over all atoms F.T@r) / volume where r is coordinates and F forces on atom. stress2 is related to derivatives wrt cell....

amirhajibabaei

parallel variance calculation in atoms-distributed regime is missing.

amirhajibabaei