Add Sire environment file and OpenMM integration documentation #3
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lohedges
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This PR adds an
environment_sire.yamlfile for setting up an environment to use the Sire/EMLE interface, allowing OpenMM integration. I've also tweaked the API to move theEMLECalculatorclass to acalculator.pymodule, rather than being inemle.py. This is completely invisible to the user so requires no updates.