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Allow querying current step count #3248

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merged 2 commits into from Sep 16, 2021
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peastman
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Fixes #2655.

All of the platforms already tracked the step count internally, but there wasn't a public way to get it. I exposed it through getStepCount() and setStepCount() on Context, and getStepCount() on State. I also changed the type from int to long long, because running more than 2 billion steps isn't totally absurd.

Simulation already had a currentStep field that it kept updated independently. I turned it into a property that invokes getStepCount() and setStepCount().

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It's unrelated to this PR, but the docs build is failing because the URL https://open-forcefield-toolkit.readthedocs.io/en/latest/smirnoff.html doesn't exist. It looks like we need to change it to https://open-forcefield-toolkit.readthedocs.io/en/latest/users/smirnoff.html.

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Provide a method getCurrentStep() for all platform?
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