docs: reorganise Home around a BMD-first learning pathway
- Home: replace the historical Tutorial 1-20 list with sections:
Start here (Using BMD Compute, Workflows, INCARs, Advanced Options;
BMD Agent and VASP fundamentals as optional background); Next steps
(Tutorials 1-11 kept numbered with English/Hebrew links, grouped as
Linux / Remote computing and POWER / Python and pymatgen, plus
running and extending calculations yourself); Research methods and
specialist tools by topic (SQS; USPEX incl. Hebrew page, XtalOpt;
high-throughput, Materials Project); Research practice. States that
sections are suggestions, not prerequisites.
- Former Tutorials 12-20: replace obsolete "Tutorial N" navigation
lines with page-name or return-to-Home links (including the stale
USPEX "Tutorial 8" and High-throughput "tutorial 9/14" references).
No page renames, URL changes or scientific content changes.
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
Updated Calculating Band Structure in VASP (markdown)
Updated Calculating Band Structure in VASP (markdown)
Updated Calculating Band Structure in VASP (markdown)
Updated Calculating Band Structure in VASP (markdown)
Updated Tutorial 15 (markdown)