Fingerprints not generating about molpal HOT 3 CLOSED

I'm not sure what the purpose of step (4) is here. Also in step (5) you only need to use a specific redis password if you want to use multiple ray clusters on one node (e.g., multiple processes with independent ray clusters or multiple users utilitizing ray.) You can just type ray start --head --num-cpus X (because fingerprints.py does not use GPU.)

As for hanging, a few questions. is this persistent? What happens if you run it multiple times? Can you use ray on this computer? Can you see that the ray cluster is responsive? Is the fingerprint file HDF5 file created at all?

from molpal.

I worked with the IT people here today, in the end we realized that my download (from a month or two ago) contained scripts that were different from what you can download today; there must have been some incompatibilities that I couldn't otherwise detect. I deleted and redownloaded everything, and now this works per normal. Thanks for your help though.

from molpal.

Glad you were able to sort it out!

from molpal.