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kassonlab / run_brer

Python package for running bias-resampling ensemble refinement (BRER) simulations
GNU Lesser General Public License v2.1
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Avoid premature advancement from production phase #44

Closed eirrgang closed 2 years ago

eirrgang commented 2 years ago

Check the start and end times of the production phase trajectory. Only advance if the requested production_time has been achieved.

Requires https://github.com/kassonlab/brer_plugin/pull/10 for full functionality. Otherwise, a warning is issued and the user may experience issue #19

eirrgang commented 2 years ago

Interesting. The failed job occurred where we used the feature for overriding the production phase tpr file. In the test job for GROMACS 2021, the start time extracted from the plugin was 0.

I'm going to add a test job for GROMACS 2022 to see if this is related to evolving checkpoint restoration behavior.

I will also add a check for this less usual situation.

Also, I see a note in the affected test to "Merge with test_run_config once issue #19 is resolved.", so I will try to recall what was meant by that and follow through.

However, it looks like this branch and the newly updated master branch of brer_plugin should resolve issue #19, so I invite you to try to confirm, and I expect we can merge this PR soon.

eirrgang commented 2 years ago

I think this is done.

The GitHub Actions automated workflows infrastructure seems to be responding a bit slowly, but I expect it will eventually run tests for the latest commit.

I don't see any harm leaving the PR open for a day or two. (If you need to use it, it is up to date with master and there aren't other urgent PRs.) Whether or not you start using it right away, I would appreciate a once-over and any feedback. It's easier to make comments and respond to them now, while the PR is still open.

Once merged, I will mark issues #19 and #46 resolved.