Feature/update docs - #32
Merged
Merged
Conversation
joegomes
reviewed
Apr 6, 2026
joegomes
reviewed
Apr 6, 2026
joegomes
reviewed
Apr 6, 2026
joegomes
reviewed
Apr 6, 2026
joegomes
requested changes
Apr 6, 2026
joegomes
left a comment
joegomes
left a comment
Collaborator
There was a problem hiding this comment.
This is a huge improvement to the documentation! I only a had a few minor comments to address
joegomes
reviewed
Apr 6, 2026
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Docs overhaul: theme, content, and RST fixes
Rewrites and expands the Sphinx documentation across all pages:
sphinx-rtd-themetofuro; cleaned upconf.py(fixedsys.path, removed duplicateextensionslist, addedintersphinxmappings for NumPy/SciPy/ASE/Python)index.rst: replaced placeholder description with a proper project summary and feature list; reordered toctree so Examples comes before APIinstallation.rst: added hyperlinks to dependencies, added missing RDKit requirement, added ML calculator table (AIMNet2, MACE, FAIR UMA, xTB, Q-Chem) with install instructions; fixed RST syntax error in AIMNet2code-blockapi.rst: rewrote module entries with short plain-English descriptions; reordered to lead withFreezingStringexamples.rst: replaced stub with full worked examples (EMT quick-start, fixed atoms, explicit step size, interpolation method table, UMA example, benchmark reaction table)To review before merging:
pixi shell -e dev && pixi run docsdocs/build/index.htmlin your browserFeel free to merge when approved/happy