create error if run called twice

smog-server / OpenSMOG

OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.

MIT License

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create error if run called twice #65

Closed Whitford closed 1 year ago

Whitford commented 1 year ago

If you call the run method two times, it runs two instances of the same simulation. When calling run, we should check that it was not already called. If it has, then it should flag an error, or we should have an appropriate way of handling it.

Whitford commented 1 year ago

resolved. see commit 98e906f