Irfan Alibay

Results 499 comments of Irfan Alibay

> @IAlibay how do you invoke the tests? `$ CUDA_VISIBLE_DEVICES="" pytest -n 2 -vv --durations=10 --runslow openfecli/tests/ openfe/tests/` this is taking more than minutes on my laptop Testing right now...

@mikemhenry it runs in 35 mins for me

From today's call: a fix here would be a check for a ProteinComponent that checks for chain breaks and how to fix it.

@RiesBen - having @hannahbaumann @jthorton take over the review of this PR might be a good handover exercise. This seems like the type of thing that would expose folks to...

> One last thing to check is whether we want to enforce that both components are of the same type when we try to create the mapping as users have...

It probably would be best to let @atravitz set the org standard for linting before we go ahead and do it for all the repos. I guess that I'm saying...

Ran long tests today, got this: FAILED openfe/tests/protocols/openmm_septop/test_septop_slow.py::test_openmm_run_engine[CUDA] - KeyError: 'last_checkpoint'

@talagayev if it's ok, I would like to do this when we're ready to - in the sense that I would want to do this along switching things fully up...

I'm going to do one of those rare self assignments here, someone give us a shout if you feel I shouldn't be.

@dotsdl I'm getting this when calling `asc.get_network_results` Here's an example script I sometimes run that yields a lot of user warnings: ``` import os import numpy as np from alchemiscale...