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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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better handling of missing save folder #68

Closed Whitford closed 1 year ago

Whitford commented 1 year ago

If saveFolder is not called, then it crashes with a cryptic message

"....object has no attribute 'outputNames'"

we should set the save folder to ./ if it is not defined.

Whitford commented 1 year ago

We now use pathlib to create the parent directories, too, if missing. see commit 6c7606c