Hallucination w/ receptor crashing while saving output

[Paulther]

Hi,
I have been trying to hallucinate some new designs to bind a particular target. The hallucination script crashes while trying to save the output.
Input command:
python hallucinate.py --pdb antiIL6_shorter_bound.pdb --contigs=A32-33,A55-58,A103-106,A170,A174-178,A212-213,A239-240 --force_aa=A32-33,A55-58,A103-106,A170,A174-178,A212-213,A239-240 --len=125-150 --receptor IL6_Ligand_Shortened_Alpha_CB.pdb --out IL6/IL6 --num=200 --steps=g10 --exclude_aa C --save_pdb=True

Output:
Using CUDA device(s): cuda:0: (NVIDIA GeForce RTX 3080);

Parsing input pdb...
Parsing receptor pdb...

Generating IL6_0, length 201...
Forcing amino acids: A32R,A33Y,A55Y,A56D,A57G,A58D,A103V,A104V,A105T,A106G,A170N,A174G,A175T,A176Y,A177A,A178Y,A212K,A213S,A239N,A240F, and 61 receptor positions
Calculating 100 background distributions...
Loss term | Weight
cce 1.00
entropy 1.00
kl 1.00

Stage 0
Starting gradient descent...
step avg loss cce entropy kl
0 2.7400 5.0881 3.2141 -0.0821
10 2.5137 4.5615 3.0856 -0.1060
final 2.4549 4.3876 3.1224 -0.1454
best loss step: 1
Max CUDA memory: 6.4923G
Saving /home/paul/RFDesign/hallucination/IL6/IL6_0: Traceback (most recent call last):
File "/home/paul/RFDesign/hallucination/hallucinate.py", line 739, in
main()
File "/home/paul/RFDesign/hallucination/hallucinate.py", line 731, in main
optimization.save_result(out_prefix, Net, ml, trb['msa'], args, trb,
File "/home/paul/RFDesign/hallucination/util/../optimization.py", line 179, in save_result
idx_tmpl = net_kwargs['idx'].cpu().numpy()[0]
KeyError: 'idx'

Any idea what the problem is?

[geraseva]

Same problem

[geraseva]

Perhaps this would be helpful #9