search

uw-ipd / tmol

TMol
Apache License 2.0
31 stars 3 forks source link

Update numpy to 1.15+ #224

Closed aleaverfay closed 1 year ago

aleaverfay commented 4 years ago

This version offers access to a function, take_along_axis, which is needed in branch aleaverfay/build_rotamers to sort the indices of the rotamers in the input rotamer library by decreasing probability.

Frustratingly, there is a bug in numpy above 1.14 that causes calls to numpy.all and numpy.any which pass a torch tensor to fail with the error:

TypeError: any() missing 1 required positional arguments: "dim"

as noted here: https://github.com/pytorch/pytorch/issues/15810

The workaround is to simply ask for the torch tensor as a numpy array.

aleaverfay commented 1 year ago

Long outdated.