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aqlaboratory / genie2

Protein structure diffusion model for unconditional protein generation and motif scaffolding
Apache License 2.0
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Update Dockerfile to use v1.0.0 release checkpoint #5

Open colbyford opened 3 months ago

colbyford commented 3 months ago

This minor update to the Dockerfile automatically pulls with epoch 40 checkpoint from the v1.0.0 release.

Note that there is a small bug in how the sample_unconditional.py script assembles the path to the check point.

This command:

python genie/sample_unconditional.py --name base --epoch 40 --scale 0.6 --outdir results/base/outputs

...should point to results/base/checkpoints/epoch.40.ckpt, but instead looks for results/base/checkpoints/epoch=40.ckpt. There is a temporary symbolic link in this Dockerfile that can be removed later when this bug is fixed.