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Resolves #32: structured user + API documentation. - docs/: a Sphinx site (installation, usage, configuration, API reference) with autodoc + napoleon; builds cleanly (0 warnings). Installation covers the DFTB+/Slater-Koster setup explicitly and points at the examples/ end-to-end input; usage documents all four CLI subcommands (including screen) and a Python quickstart; configuration is a reference for engines, solvation, spin, etc. - .github/workflows/docs.yml: build the docs on every push/PR so they cannot rot. - README: link the docs and how to build them. Closes #32
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Resolves #32 — structured user + API documentation. (The issue's two notes were already partly met: DFTB+/Slater-Koster setup is documented in the README, and
examples/has an end-to-end input; this adds the structured site around them.)What changed
docs/— a Sphinx site that builds cleanly (0 warnings):installation.rst— pip vs. theenvironment.ymlfull stack, the backends table, and explicit DFTB+/Slater-Koster + GBSA setup viathermo setup-dftb.usage.rst— all four CLI subcommands (includingthermo screen, previously undocumented) + a Python quickstart (dftb+/xtb/xtb-cli/conformers) + a pointer to theexamples/end-to-end input.configuration.rst— reference for engines/parameter-sets, solvation, quasi-RRHO, spin/charge, temperature/pressure,--resume, and the screening input formats.api.rst— autodoc of the public API (dftbplus_thermo,xtb_thermo,xtb_cli_thermo,run_thermo,screen,generate_conformers,System,Thermo, readers, backend setup).conf.py— autodoc + napoleon + viewcode,alabastertheme (no extra deps beyond the existingdocsextra),tblitemocked (lazy/optional import)..github/workflows/docs.yml— builds the docs on every push/PR so they can't rot.Verified
python -m sphinx -b html docs docs/_build/html→ build succeeded, 0 warnings; autodoc imports the package and renders the API.Closes #32. No source changes, so the test suite is unaffected (269 passed / 11 skipped).