JelfsMaterialsGroup / stko

A collection of molecular optimisers and property calculators for use with stk.
https://stko-docs.readthedocs.io/en/latest/
MIT License
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Allow for a "library path" in Gulp optimizers so the user can specify where the ".lib" files are #163

Open andrewtarzia opened 1 year ago

andrewtarzia commented 1 year ago

This is from a discussion with @lihaoran-001, where on HPC machines it might be useful to be able to specify where the GULP library files are kept directly in stko.

Only change is that the optimizer init takes this directory and passes it to the _write_gulp_file method.