Closed bannanc closed 4 years ago
Comments from Vickie in PR #41
Intro
Installing
API
The things I want to add in this PR are still relevant, but this website was basically designed before I had any of the clustering code really working. Considering PRs #45, #48, #50, and #51 I will be able to make the docs more about making SMIRKS based on your input data.
I will be adding larger tests for chemper where it generates SMIRKS based on reference force fields. I can use these as example notebooks in the documentation.
Some of the points above have already been addressed in previous pull requests, but I have a few other things that I want to do in this update:
I'm going to close this PR. I'm not going to take the time to update the documents any more than I did in the last one. I covered the big things which are that examples should all work (they are tested) and there is reference to the preprint in the README which is currently the best source for understanding the thought process and justification.
This pull request is addressing concerns from @davidlmobley and @jmaat largely voiced over slack, but also in issue #25. Below is the big picture of what will be changed here, mostly like minute details will still be discussed on Slack.
Examples
Documentation
chemper
will improve thingsA Lot More Details
README
cond install
on line 60 since people frequently copy and paste such things.