OpenFreeEnergy / IndustryBenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts
https://industrybenchmarks2024.readthedocs.io/en/latest/
MIT License
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Test post-simulation clean up script #56

Open IAlibay opened 3 weeks ago

IAlibay commented 3 weeks ago

Follow up from #48

Once we have a script in place, we should test it on a large dataset w/ in progress simulations - that way we know that we won't accidentally mess up someone's in progress work.