HouGroup / mdgo

A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
https://mdgo.readthedocs.io/
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Linting, docstring, and implementation cleanups #3

Closed rkingsbury closed 3 years ago

rkingsbury commented 3 years ago

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:

rkingsbury commented 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!

rkingsbury commented 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!

I answered my own question and went ahead and put the major linting changes in a dedicated PR #4

rkingsbury commented 3 years ago

Thanks for the comments @htz1992213. See what you think of my changes.