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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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Merge test_production_bootstrap into test_run_config #46

Closed eirrgang closed 2 years ago

eirrgang commented 2 years ago

The test adds several minutes in order to test an option that requires a run in the production phase.

Prior to resolving issue #19, it was non-trivial to use the max_hours keyword argument in conjunction with multiple trajectory segments in the same production phase.

With resolution of #19, we can perform several short simulations in the production phase, including the bootstrap test, reducing our testing time.