docs: refresh for v3.5 (remove deleted ensemble, fix version floors, document aimnet/extras/registry models)#95
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docs: refresh for v3.5 (remove deleted ensemble, fix version floors, document aimnet/extras/registry models)#95isayev wants to merge 2 commits into
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…sion floors, document aimnet/extras/registry models The 8-model AIMNET ensemble was removed in 3.5 (use_ensemble / AUTO3D_USE_ENSEMBLE are no-ops; there is no --use-ensemble flag), but the docs still presented it as a working 'high accuracy' mode across advanced_usage, hpc, troubleshooting, cli, and migration. Remove those, replace ensemble guidance with 'a single registry model is used; pick aimnet2-2025/-nse/-pd for different chemistry'. Also: - Fix version floors: Python 3.10 -> 3.11, PyTorch 2.1.0 -> 2.8. - Document that aimnet is a core dependency serving AIMNet2, the [ani]/[ase] extras, and first-use model auto-download to ~/.cache/aimnet (AIMNET_CACHE_DIR). - Add registry model names + custom-model-path to the engine tables (usage, cli, advanced_usage, quickstart, drug_discovery) and parameters.yaml. Docs-only; no code change. README/api/custom_nnp/integrations/citation/legacy-v2 were already accurate and left unchanged.
The RTD build pinned Python 3.10, but Auto3D requires-python is >=3.11, so RTD's 'pip install .' step failed on every build (main included). Match the floor.
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Workstream W7 of the tech-debt roadmap. Docs-only — no code change.
The 8-model AIMNET ensemble was removed in 3.5 (
use_ensemble/AUTO3D_USE_ENSEMBLEare now no-ops; there is no--use-ensembleflag), but the docs still presented it as a working "high accuracy" mode across five pages. This refresh:advanced_usage,hpc,troubleshooting,cli,migration(kept only as clearly-labeled "removed/no-op" notes inmigration.rst). Replaces ensemble guidance with "a single registry model is used; pickaimnet2-2025/-nse/-pdfor different chemistry".aimnetis a core dependency serving AIMNet2, the[ani]/[ase]extras (pip install "Auto3D[ani]"), and first-use model auto-download to~/.cache/aimnet(AIMNET_CACHE_DIR).usage,cli,advanced_usage,quickstart,drug_discovery) andparameters.yaml.Left unchanged (already accurate): README,
api.rst,custom_nnp.rst,integrations.rst,citation.rst,docs/legacy-v2/**.Test Plan
grep -rn "AUTO3D_USE_ENSEMBLE\|--use-ensemble" docs/source/→ only the two intentional "removed/no-op" notes inmigration.rst.Independent of #93/#94 (docs vs code); merges cleanly alongside them.