Improve Excel exports, reusable CLI workflows, and JOSS manuscript

[D-sudoasd]

Researchers can now reuse calculation presets across the desktop and command-line interfaces, inspect an existing result bundle without rerunning it, and read exported workbooks through a bilingual overview and consistently formatted tables.

Excel exports now include phase summaries, navigation, semantic header colors, readable numeric formats, fixed-scale intensity bars, frozen identifiers, and print settings. Scientific cell values and CSV records are preserved. The desktop separates preview, permanent saving, and opening the result folder, validates inputs earlier, and preserves modified preview files. CLI workflows add validated preset save/show, explicit parameter overrides, and integrity-first bundle inspection while retaining the existing analysis JSON contract.

Scientific verification adds reproducible pymatgen comparisons for four synthetic CIFs and three cubic elastic directions. Documentation and the four-page JOSS manuscript explain the workflow contribution, upstream methods, evidence, and scope. Submission checks accept a separate evidence ledger, retain exact-commit CI matching, and verify that an earlier official PDF build used identical manuscript input blobs. Git attributes preserve hashed evidence across Windows checkouts.

Validation on 05d426c63133cf43f81713d10028ac1165fc4506:

• Full release preflight passed: 548 tests, 45/45 analytic checks, documentation and compilation checks, wheel/sdist metadata, and installation into a clean environment. Installed entrypoints exercised demo, verification, inspection, presets, and quick export.
• 17 end-to-end CLI commands passed, including invalid-input handling and preservation of existing bundles. Scientific CSVs were byte-identical before/after; relevant workbook cell values were identical. Single- and multi-phase workbook previews were reviewed.
• Independent comparisons passed all four CIF fixtures and three elastic directions; separate reviews covered Excel, GUI/CLI workflows, concurrent preset publication, and manuscript-build identity.
• Cross-platform CI covers Windows, macOS, Python 3.10–3.13, GUI, optional dependencies, and the installed wheel. The official JOSS build succeeded. The tracked PDF is the source-identical official artifact from run 36242597087; all four pages, references, mathematical text, and source/PDF hashes were checked.

Representative publication references, complete author/funding information, and final human review remain deferred author inputs. Formal JOSS submission also requires the documented public-development period; this PR does not claim submission eligibility or experimental validation from synthetic fixtures.