deprecated DataFrame.ix in molecule.py (line 68)

[adamphil]

Old .ix method needs to be replaced with .loc or .iloc

[herbertludowieg]

Hey, thank you for highlighting this!! I checked the logs for the unit test coverage and found no unit testing/coverage on that file. I'm not sure if this should use .loc or .iloc. This is the line in question

exatomic/exatomic/core/molecule.py

Line 68 in 2e87bae

self.ix[self.index.isin(this.index), 'classification'] = classification

It seems to be using a boolean array for indexing the rows. If that's the case, I think we can replace it with .loc.

Do you have a minimal working example that I could look at to reproduce the issue?

Do you think you can make the necessary changes and set up some unit testing for that file?

[adamphil]

replacement with .loc eliminates the error. Unfortunately, I can't commit to further debugging or testing for this. To reproduce you can define a universe object that contains water molecules, and try u.molecule.classify(('H(2)O(1)','water',True))