Non-queue operational fixes and Enable use of XTB #15
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the slab optimization goes very poorly at GFN1-xTB for testing so we'll freeze the whole slab and avoid optimizing it
Now the full opt is only dependent on the weakopt this allows the TS jobs to wait for the fullopt job...if they wait for weakopt the files aren't there...if they wait for vib that holds up the workflow more than necessary
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This includes fixes related to running Pynta's fireworks workflow outside a queuing system and enabling running of Pynta at the XTB levels of theory. It's not particularly advisable to use XTB for production runs, but the plan is to efficiently test Pynta by running at GFN1-xTB.