search

JelfsMaterialsGroup / stko

A collection of molecular optimisers and property calculators for use with stk.
https://stko-docs.readthedocs.io/en/latest/
MIT License
22 stars 8 forks source link

Add SASA collection to xtb and minor fixes. #179

Closed andrewtarzia closed 2 months ago

andrewtarzia commented 3 months ago

Related Issues: #173 #154 Requested Reviewers: @lukasturcani Note for Reviewers: If you accept the review request add a :+1: to this post

  1. Adds a minor feature to collect the SASA from xTB output
  2. Makes some utilities used by other codes public
  3. uses parents=True in all pathlib.Path.mkdir statements