search

lamoureux-lab / TorchProteinLibrary

PyTorch library of layers acting on protein representations
https://lamoureux-lab.github.io/TorchProteinLibrary/
MIT License
116 stars 23 forks source link

UnitTesting #13

Open lupoglaz opened 5 years ago

lupoglaz commented 5 years ago

Current unit tests are manual in most cases. We should automate it further and use torch.autograd.grad_check to check gradients instead of homemade code.

Precision checks are also needed.

lupoglaz commented 4 years ago

FullAtomModel: unittest 0693e2d48ec97d8d31aef42e1c56b16dc42faebe missing tests: Transforms backwards

lupoglaz commented 4 years ago

Reduced model unit tests, transform backward tests: 303be093b4b59f0d3717d08c5790d1d1715afa95

Jacobian is not precise for cuda implemenetation, need additional attention to this problem

lupoglaz commented 4 years ago

Covered the code in automatic unit tests. The following problems remain:

  1. CoordsRotate for float32 gives considerable error, does not pass jacobian check
  2. TypedCoords2Volume is still visual
  3. Angles2Coords for all residues one atom is somewhat off
lupoglaz commented 3 years ago

Additional test to do:

  1. Volume multiplication
  2. Volume rotation