wwang2 / coarsegrainingvae Goto Github PK
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License: MIT License
Geometric super-resolution for molecular geometries
License: MIT License
Hi, nice work and thanks for sharing the code. I encountered some problems when running experiment for chignolin trajectories. I followed the instructions in README.md. The error is
2022-11-14 22:01:37,477 - .prody - INFO - ProDy is configured: verbosity='none'
2022-11-14 22:01:37,477 - .prody - INFO - ProDy is configured: auto_secondary=False
Sampling Task
Traceback (most recent call last):
File "run_ala.py", line 484, in
run_cv(params)
File "run_ala.py", line 131, in run_cv
traj = load_protein_traj(dataset_label)
File "CoarseGrainingVAE/scripts/../CoarseGrainingVAE/datasets.py", line 185, in load_protein_traj
traj = md.join(trajs)
File "envs/cgvae/lib/python3.8/site-packages/mdtraj/core/trajectory.py", line 541, in join
return functools.reduce(
TypeError: reduce() of empty sequence with no initial value
Could you please have a look at it? Thanks very much.
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