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You are about to submit a new Pull Request. Before continuing make sure you read the contributing guidelines and that you comply with the following criteria:
tox
tests pass. Runtox
command inside the repository folder-test.cfg
examples execute without errors. Insideexamples/
runpython run_tests.py -b
In principle, this PR should "finalize" an acceptable version of the openmm refinement module by adding several improvements to it, such as: