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mosdef-hub / mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools
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Update zeolite adsorption workflow for mosdef_cassandra 0.3.0 #33

Closed rsdefever closed 3 years ago

rsdefever commented 3 years ago

Closes #32.

Let me know if there are any issues!

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rsdefever commented 3 years ago

I was debating this, because the CIF loading will require garnett and pycifrw as well. I'm OK with leaving it as is for now. People can dig into the CIF loading if they desire.