Closed rkingsbury closed 3 years ago
@htz1992213 I know linting with black
generates a huge number of changes that make it hard to review, so if you'd prefer I can put that into a separate PR and then build the documentation changes on top of it. Just let me know!
@htz1992213 I know linting with
black
generates a huge number of changes that make it hard to review, so if you'd prefer I can put that into a separate PR and then build the documentation changes on top of it. Just let me know!
I answered my own question and went ahead and put the major linting changes in a dedicated PR #4
Thanks for the comments @htz1992213. See what you think of my changes.
In this PR, I'm trying to expand the documentation of key classes, bring the linting and code quality standards into line with the latest pymatgen, and address a few small bugs and issues I've encountered. Comments welcome!
Changes:
concentration_matcher
,Aqueous
, andPackmolWrapper
concentration_matcher
in whichsolvents
andsolv_ratio
are not the same lengthPackmolWrapper
to handle paths with spaces in them (actually does not work fully)pymatgen.Element
, which cover nearly the whole periodic tablemypy
linting errors triggered by the type hinting I added to selected docstrings. These are usually indicators of potential weaknesses in code, and fixing them tends to make the code a lot more robust