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matta-research-group / QCflow

Workflow tools for high-throughput QC calculations
MIT License
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Changes the way folders are created #3

Closed TristanSJones closed 1 year ago

TristanSJones commented 1 year ago

The code now creates a folder called -Job and then creates the input and SLURM within this folder.

After this, the code exits the folder and then creates the next one.

TristanSJones commented 1 year ago

The code now also works when you load a .txt file of the SMILES

micaela-matta commented 1 year ago

LGTM but I haven't opened the notebook