> Chapin's shared the scripts he uses for the umbrella sampling work, as they're not on GitHub yet. However they'd be in the same env as the updated proteinbenchmark repo, I believe (nagl branch). He's mentioned that he often runs run-steered-md.py locally on his laptop, so the central k8s-heavy task here is run-umbrella-window.py.
JM – Cool. Best place for kubernetes is to have it on the repo but I can take it from here. I’ve got a repo on NRP that I can push this to (I needed one for docker anyway ). Can put the script there but to make it easy for CC to edit in the future, the proteinbenchmark repo will probably be best.
LW – Could let him know but CC is quite busy at the moment'
JM – Then lets leave this in my hands for now and we can let CC know once I’ve got something working.
JM – So far I have a queue that stays open, then I have individual jobs that go through it… So figuring this in seems quite possible.
LW – Would love to see how you do this
JM – Happy to share once it works.
…
JM – I’ll see how far I can get on this and then figure out next steps.
JM will see how far he can get this running, then contact LW