jackwebersdgr

atomic spin populations

7

### Is your feature request related to a problem? Please describe. I would like to (quantitatively) analyze xTB atomic spin populations for radical chemistry ### Describe the solution you'd like...

WBM filtering fails assert on entries_old_corr

3

I'm attempting to compile the filtered WBM dataset in order to test a new model, but ran into this assert: https://github.com/janosh/matbench-discovery/blob/c1f34dac228ef7f0da7598e99fe9be6db36198f5/data/wbm/compile_wbm_test_set.py#L531 assert len(entries_old_corr) == 76_390, f"{len(entries_old_corr)=}, expected 76,390" ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ AssertionError:...