Added a new function to rep_sampler.py that selects geometries from a harmonwig .xyz file. #35
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… harmonwig .xyz file
nickhardman3
approved these changes
Mar 26, 2025
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This function opens a Harmonwig .xyz geometry file, ready for AtmoSpec input, and selects the representative geometry subset, from PyNEAppLES, and outputs a new file of just the reduced geometries for high level AtmoSpec calculation.