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Ensure that perses calculations can be resumed

See original GitHub issue

We’ve received reports that the perses calculations hang when trying to restart/resume.

We should make sure that perses calculations can be resumed by

adding unit tests to run one iteration and terminate, then resume via the API
also test the same via the CLI
also test early termination via SIGKILL during the startup phase to make sure the calculation is not left in an un-rerunnable state
test on our batch queue system
test on AWS

Issue Analytics

State:
Created 2 years ago
Comments:14 (14 by maintainers)

Top GitHub Comments

1reaction

zhang-ivycommented, Jul 15, 2021

I’m on the way to the airport now and will be on vacation until 7/25, but I’ve slack messaged Mike the code to generate a htf for alanine dipeptide in vacuum

1reaction

zhang-ivycommented, Jul 12, 2021

During our perses dev sync I think we had agreed on using a small molecule transformation for this test case because we wanted to match Relay’s applications as closely as possible. Alanine dipeptide in vacuum should be fine too – I think Mike already has a pickled htf alanine dipeptide in vacuum from debugging the repex cycling issue, but I can re-send a pickled htf tomorrow if you need @mikemhenry

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