search

bowman-lab / diffnets

Self-supervised neural nets to understand protein mutations
GNU Lesser General Public License v3.0
38 stars 11 forks source link

AssertionError #6

Open tarsisferreira opened 2 years ago

tarsisferreira commented 2 years ago

Hi I encountered this assertion error while running the tests. Is it something that can be fixed?

/lab/diffnets/diffnets/dataprocessing.py:406: UserWarning: torch.symeig is deprecated in favor of torch.linalg.eigh and will be removed in a future PyTorch release. The default behavior has changed from using the upper triangular portion of the matrix by default to using the lower triangular portion. L, = torch.symeig(A, upper=upper) should be replaced with L = torch.linalg.eigvalsh(A, UPLO='U' if upper else 'L') and L, V = torch.symeig(A, eigenvectors=True) should be replaced with L, V = torch.linalg.eigh(A, UPLO='U' if upper else 'L') (Triggered internally at /opt/conda/conda-bld/pytorch_1639180511146/work/aten/src/ATen/native/BatchLinearAlgebra.cpp:2499.) e, v = torch.symeig(torch.from_numpy(c00).double(), eigenvectors=True) Traceback (most recent call last): File "/home/lab/diff/diffnets/diffnets/cli/main.py", line 325, in cli() File "/home/lab/anaconda3/envs/diffnets/lib/python3.6/site-packages/click/core.py", line 1128, in call return self.main(args, kwargs) File "/home/lab/anaconda3/envs/diffnets/lib/python3.6/site-packages/click/core.py", line 1053, in main rv = self.invoke(ctx) File "/home/lab/anaconda3/envs/diffnets/lib/python3.6/site-packages/click/core.py", line 1659, in invoke return _process_result(sub_ctx.command.invoke(sub_ctx)) File "/home/lab/anaconda3/envs/diffnets/lib/python3.6/site-packages/click/core.py", line 1395, in invoke return ctx.invoke(self.callback, ctx.params) File "/home/lab/anaconda3/envs/diffnets/lib/python3.6/site-packages/click/core.py", line 754, in invoke return __callback(args, **kwargs) File "/home/lab/diff/diffnets/diffnets/cli/main.py", line 124, in preprocess_data whiten_traj.run() File "/home/lab/diff/diffnets/diffnets/data_processing.py", line 530, in run uwm, wm = self.get_wuw_mats(c00) File "/home/lab/diff/diffnets/diffnets/data_processing.py", line 410, in get_wuw_mats assert torch.min(e) > 0.0 AssertionError Thanks for using enspara! Please read and cite the folllowing articles: {'title': 'Enspara: Modeling molecular ensembles with scalable data structures and parallel computing', 'authors': ['Porter Justin, R', 'Zimmerman, Maxwell I', 'Bowman, Gregory R'], 'journal': 'JCP', 'year': 2019, 'doi': '10.1063/1.5063794@jcp.2019.MMMK.issue-1'}

Hendejac commented 2 years ago

I am also receiving the exact same error.