docs: remove redundant page-title H1s
Remove the leading H1 (and the blank line after it) from the 16 pages
where it only repeats the GitHub Wiki filename-derived page title,
including decorative emoji. Pages whose H1 adds information (Home,
VASP, band structure, high-throughput, USPEX, XtalOpt, SQS, Reading &
Editing, PyMatGen, Tutorial-Y/YY, Hebrew pages) are unchanged.
No other content, code blocks, links or anchors changed.
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01DHgs1a4r3pZ6JVJ5dXQvoR
docs: add BMD Compute INCAR teaching pages and fix Agent CLI
- VASP: rework into a fundamentals page (inputs, SCF/ionic loops,
ENCUT, k-points, smearing, EDIFF/EDIFFG, relaxation, restarts,
parallelisation); FCC-Si example kept and labelled as teaching.
- BMD-Compute-INCARs (new): the four supplied BMD Compute Si reference
INCARs reproduced exactly, with settings grouped by role and
Relax->Static, PBE->HSE06 and HSE06 DOS->Band comparisons.
- BMD-Compute-Advanced-Options (new): concept pages for spin, DFT+U,
dispersion, Gamma-only and ions-only; reference deltas pending;
SOC marked under validation.
- BMD-Agent: correct bmd-agent / JOB_ID / PATH semantics, document
--verbose, keep expert subcommands secondary; adopt agreed authority
wording.
- Manual HSE band-structure and USPEX pages: keep as teaching/manual
workflows and link to the reference page; Home links new pages.
POTCAR path unchanged pending verification.
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01DHgs1a4r3pZ6JVJ5dXQvoR
docs: separate teaching examples from BMD Compute policy
- VASP: label FCC-Si INCAR as a teaching example, not BMD Compute
production policy; fix Unicode minus in EDIFF; drop EDIFFG line
that has no effect with NSW = 0.
- HSE06 band structure: mark the workflow and INCAR settings as an
educational/manual example; BMD Compute takes precedence.
- USPEX: relabel "BMD's Recommended INCAR Files" as workflow examples.
- BMD Agent: make bmd-agent, bmd-agent JOB_ID and bmd-agent PATH the
primary interface, with expert subcommands under Advanced usage;
BMD Compute owns calculation methodology, BMDex supplies curated
supporting evidence and tools.
POTCAR path intentionally unchanged pending verification on POWER.
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01DHgs1a4r3pZ6JVJ5dXQvoR
docs: canonicalize BMDwiki wiki links
docs: clarify BMD Agent purpose
docs: add BMD Agent wiki page