v6.5.0

What's Changed

• feat: update exess to support latest params, including Q4L and KSDFT by @seankhl in #2
• fix: use new tengu ObjectFormatEnum type and fields by @seankhl in #5
• chore: add gadi deployed exess rex and overrides by @seankhl in #7
• feat: prepare-complex, merge for TRCs, nn-xTB module, EXESS export keywords, EXESS opimization with residues param by @seankhl in #13
• chore: switch default server to prod by @seankhl in #15
• feat: folding via mmseqs2 & boltz by @seankhl in #16
• feat: fleshed-out usage docs and tests for all currently-implemented modules by @seankhl in #17
• feat: fetch and delete runs, and inspect their info by @seankhl in #22
• feat: full export keyword support & tutorial by @seankhl in #23
• feat: full docs via Sphinx and prep for release by @seankhl in #24
• feat: new EXESS features for exports: hdf5-to-json and regular Cartesian descriptor grids by @seankhl in #25
• chore(deps): bump urllib3 from 2.5.0 to 2.6.3 by @dependabot[bot] in #26
• Feat/fried support by @qweiliang1 in #12
• chore: bump staging exess module by @seankhl in #27
• fix: correct fried collect=True; allow individual fried runs to fail by @seankhl in #28
• feat: prepare protein debump by @seankhl in #29
• feat: improvements from feedback & KS-DFT parameters for exess.energy by @seankhl in #31
• Feat/exess docs by @kayleigh222 in #34
• feat: env file support for users by @kayleigh222 in #33
• Add interactive trajectory visualization to QM/MM example by @kayleigh222 in #36
• Add 3D density visualization to exess-exports example with 3Dmol.js by @kayleigh222 in #37
• Feat/examples from docs by @kayleigh222 in #35
• Reorganize docs: prioritize tutorials + add next steps navigation by @kayleigh222 in #38
• Fix merge conflict in conf.py by @kayleigh222 in #39
• Add Tutorial 2: Single Point Energy calculations + renumber subsequen… by @kayleigh222 in #41
• [codex] add pytest github action for staging env by @ryanswrt in #40
• Add Claude Code project setup by @ryanswrt in #42
• Update exess modules, CI improvements, and PyPI publishing by @ryanswrt in #44

New Contributors

• @dependabot[bot] made their first contribution in #26
• @qweiliang1 made their first contribution in #12
• @kayleigh222 made their first contribution in #34
• @ryanswrt made their first contribution in #40

Full Changelog: https://github.com/talo/rush-py/commits/v6.5.0