fancaoErik
commented
5 months ago Hi Martialnb! Thanks for playing with CALVADOS. Could you please check your domain_boundaries variable in line31 in simple_singlechain.py?
I am guessing the possible reason why you got this error is that something went wrong with your boundaries.
If you have only one domain, it should be [[a,b]]. Note that it is a nested list; it should not be [a,b];
If you have more than one domain, it should be [[a,b],[c,d]...].
Hope this would help you. Leave a message if you are still having this problem.
Fan
Martialnb
Hello! I'm using CALVADOS3 trying to run my protein simulation, and after modifying the code, I get an error after typing "python3 simple_singlechain.py" with the following message: Traceback (most recent call last): File "simple_singlechain.py", line 126, in
ray.get([simulate_simple.remote(yaml.safeload(open(f"{cwd}/{dataset}/{record}/{cycle}/config{replica}.yaml", 'r'))) for replica in replicas_list4MD])
File "/home/chenyt/miniconda3/envs/CALVADOS3/lib/python3.8/site-packages/ray/_private/client_mode_hook.py", line 105, in wrapper
return func(*args, **kwargs)
File "/home/chenyt/miniconda3/envs/CALVADOS3/lib/python3.8/site-packages/ray/_private/worker.py", line 2275, in get
raise value.as_instanceof_cause()
ray.exceptions.RayTaskError(TypeError): ray::simulate_simple() (pid=1396361, ip=172.21.54.173)
File "/home/chenyt/lrj/_2024_Cao_CALVADOSCOM-main/src/utils.py", line 904, in simulate_simple
ssdomains = get_ssdomains(name, fdomains)
File "/home/chenyt/lrj/_2024_Cao_CALVADOSCOM-main/src/protein_repo.py", line 50, in get_ssdomains
if isinstance(domain[0], int):
TypeError: 'int' object is not subscriptable
I have no idea how to solve it. Can you help me with this? Thanks a lot!