pnnl / isicle

In silico chemical library engine for high-accuracy chemical property prediction
BSD 3-Clause "New" or "Revised" License
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Automatically infer NWChem scratch directory from temporary directory setting #9

Open smcolby opened 1 year ago

smcolby commented 1 year ago

Currenty scratch_dir is passed as a keyword argument, defaulting to '/scratch', which does not exist on most systems. Instead, we should follow the same paradigm as other temporary file/folder locations in isicle, which is to select system default temporary directory.

Users may set this location by exporting relevant environment variables (e.g. export TMPDIR=/some/path.