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FileNotFoundError - sym_rots.npz #305

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0xpsi opened this issue Dec 21, 2024 · 0 comments
Open

FileNotFoundError - sym_rots.npz #305

0xpsi opened this issue Dec 21, 2024 · 0 comments

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@0xpsi
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0xpsi commented Dec 21, 2024

Specifically when trying to use symmetry mode, via the argument:
--config-name=symmetry
I'm getting this both on a k8s cluster as well as just running in Docker:

`Successful diffuser init
[2024-12-21 05:08:50,867][rfdiffusion.inference.symmetry][INFO] - Initializing tetrahedral symmetry order.
Error executing job with overrides: ['inference.output_prefix=/app/outputs/sym', 'inference.symmetry=tetrahedral', 'inference.num_designs=3', 'contigmap.contigs=[120]', 'inference.model_directory_path=/app/models', 'inference.input_pdb=/app/inputs/1qys.pdb']
Traceback (most recent call last):
File "/app/RFdiffusion/scripts/run_inference.py", line 54, in main
sampler = iu.sampler_selector(conf)
File "/usr/local/lib/python3.9/dist-packages/rfdiffusion/inference/utils.py", line 511, in sampler_selector
sampler = model_runners.SelfConditioning(conf)
File "/usr/local/lib/python3.9/dist-packages/rfdiffusion/inference/model_runners.py", line 37, in init
self.initialize(conf)
File "/usr/local/lib/python3.9/dist-packages/rfdiffusion/inference/model_runners.py", line 137, in initialize
self.symmetry = symmetry.SymGen(
File "/usr/local/lib/python3.9/dist-packages/rfdiffusion/inference/symmetry.py", line 78, in init
self._init_from_symrots_file(global_sym)
File "/usr/local/lib/python3.9/dist-packages/rfdiffusion/inference/symmetry.py", line 200, in _init_from_symrots_file
obj = np.load(fn)
File "/usr/local/lib/python3.9/dist-packages/numpy/lib/npyio.py", line 417, in load
fid = stack.enter_context(open(os_fspath(file), "rb"))
FileNotFoundError: [Errno 2] No such file or directory: '/usr/local/lib/python3.9/dist-packages/rfdiffusion/inference/sym_rots.npz'

Set the environment variable HYDRA_FULL_ERROR=1 for a complete stack trace.`

Upon dropping into the container environment, I notice all files from the repo dir
rfdiffusion/inference/
are present within
/usr/local/lib/python3.9/dist-packages/rfdiffusion/inference
EXCEPT for the sym_rots.npz file

I'm not entirely sure why, however when I edit the Dockerfile to manually copy over that file:
RUN cp /app/RFdiffusion/rfdiffusion/inference/sym_rots.npz /usr/local/lib/python3.9/dist-packages/rfdiffusion/inference/

The container runs without errors and generates symmetrical proteins.

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