v1.0.1

What's Changed

• docs: update readme by @n-gao in #1
• feat: Add Hugging Face Hub model path support via hf:// URIs by @n-gao in #2
• test: Add get_model_path unit tests for local and hf:// paths by @n-gao in #3
• docs: Replace static markdown pages with inline notebook cross-references by @n-gao in #4
• chore: make lens value covariant by @n-gao in #5
• docs: Add neighbor lists notebook and fix pre-commit jupyter invocation by @n-gao in #6
• docs: Add custom color scheme and update theme configuration by @n-gao in #7
• chore: Remove .gitmodules submodule configuration by @n-gao in #8
• chore: make WithPatch covariant by @n-gao in #9
• docs: mcmc moves by @n-gao in #10
• docs: Add logging notebook and fix tqdm import for notebook environments by @n-gao in #11
• chore: Bump version to 1.0.0 and add PyPI metadata by @n-gao in #14
• docs: relocate media under docs/ and add theme-aware logo by @jonkhler in #12
• docs: add a handbook overview page by @jonkhler in #18
• docs: fix citation bibtex author list by @jonkhler in #19
• ci: remove unused sync-milestones workflow by @jonkhler in #20
• docs: Removed --config flags from quickstart by @anita-cusp in #27
• docs: updated config filename to reflect doc by @anita-cusp in #31
• docs: removed --config references from simulations docs by @anita-cusp in #33
• docs: rewrite LJ probe example to match Conventions chapter by @jonkhler in #30
• docs: use kups[cuda] extra for GPU install in index.md by @jonkhler in #34
• docs: removed --config references from top-level readme by @anita-cusp in #36
• docs: document view() factory in the Lenses notebook by @jonkhler in #45
• docs: Add ML force fields section with Hugging Face model URIs by @n-gao in #46
• docs: Added proper capitalisation of docs site by @anita-cusp in #59
• docs: fix README Quick Start yaml reference by @jonkhler in #58
• docs: fix broken Examples link in README by @avnisinghal in #63
• docs: drop Flow from Conventions list by @jonkhler in #56
• docs: standardise kUPS name formatting in handbook by @jonkhler in #84
• docs: point mkdocs site_url at the deployed GH Pages site by @jonkhler in #82
• docs: note local paths work for model_path alongside hf:// by @jonkhler in #81
• docs: remove empty trailing code cell in conventions notebook by @jonkhler in #83
• docs: print valid_mask in the OOB Tables example by @jonkhler in #76
• docs: add md_orb.yaml / relax_orb.yaml examples by @jonkhler in #67
• docs: fix MDSystems docstring field names by @jonkhler in #65
• docs: Remove references to huggingface hosted JAX port of UMA by @anita-cusp in #91
• docs: Fixed broken link to tojax doc by @anita-cusp in #92
• docs: Add hover-preview link tagging, --no-execute flag, update link for MLFF conversion by @n-gao in #100
• docs: Add icons to handbook pages and remove numbered nav prefixes by @n-gao in #101
• docs: Update Python badge to version 3.12 by @n-gao in #103
• refactor: rename UnitCell vocabulary to Cell by @jonkhler in #97
• feat: Add max_over, populate_max_count, and label param to Index by @n-gao in #104
• refactor: Replace inclusion/exclusion indices with group-based motif lookup in blocking spheres by @n-gao in #105
• feat: Implement per-axis periodic mask support in cell list by @jonkhler in #98
• feat: Implementation of Fire2.0 and ABC Fire by @sebastianecheverrir in #96
• feat: Add blocking spheres support to MCMC rigid simulation by @n-gao in #106
• feat: Add Table.index property and replace Index.new call sites by @n-gao in #107
• feat: batch isolation in relaxation by @n-gao in #109
• chore: Bump pyright to 1.1.409 and inline sdist includes by @n-gao in #111
• ci: Update statistical workflow runner to t4-gpu-hosted by @n-gao in #108
• refactor: Adopt optax force convention in FIRE/FIRE2 transforms by @n-gao in #112
• chore: Bump version to 1.0.1 by @n-gao in #113
• ci: Add release workflow with PyPI publishing and GitHub release creation by @n-gao in #116

New Contributors

• @n-gao made their first contribution in #1
• @anita-cusp made their first contribution in #27
• @avnisinghal made their first contribution in #63
• @sebastianecheverrir made their first contribution in #96

Full Changelog: https://github.com/cusp-ai-oss/kUPS/commits/v1.0.1