M-METAL: coordination-complex / transition-metal support (Phase 1 + spin engine) - #52

Merged

jonathanschultzNU merged 20 commits into

mainfrom

claude/quantui-dev-status-kvh7om

Aug 20, 2026

Commits on Aug 15, 2026

Pre-run guard for metal complexes: basis coverage + charge/multiplicity

NCCU-Schultz-Lab
and
claude
committed
b689fe4
Bundle inorganic example geometries + metal guidance (M-METAL MET.9)

NCCU-Schultz-Lab
and
claude
committed
b84e39e

Commits on Aug 16, 2026

Fix two governance tests for the MET.9 inorganic examples

NCCU-Schultz-Lab
and
claude
committed
0ca0798
MET.4: pre-opt reports an honest failure on metal complexes

NCCU-Schultz-Lab
and
claude
committed
6c1bb4d
MET.2: warn when a fetched structure resolves to a disconnected salt

NCCU-Schultz-Lab
and
claude
committed
e502dac
MET.3: viewer falls back to py3Dmol instead of crashing on a metal

NCCU-Schultz-Lab
and
claude
committed
f2b8fdf
MET.5: add LANL2DZ as a heavy-metal ECP basis option

NCCU-Schultz-Lab
and
claude
committed
5231de2
MET.5: oxidation-state → spin-state multiplicity suggestion engine

NCCU-Schultz-Lab
and
claude
committed
0859adc
MET.5: one-click "Switch to def2-SVP" fix for a metal on a bad basis

NCCU-Schultz-Lab
and
claude
committed
5899458
Add GFN-FF (xtb) metal-capable pre-optimization backend

NCCU-Schultz-Lab
and
claude
committed
b3b312a
MET.6: draw dashed coordination bonds so a metal isn't a lone dot

NCCU-Schultz-Lab
and
claude
committed
a88b3e6
MET.5: spin engine — transparency pass (caveats, square-planar d8-only, NH3)

NCCU-Schultz-Lab
and
claude
committed
1600c25
MET.5: pick-and-apply spin-state helper UI

NCCU-Schultz-Lab
and
claude
committed
60718a7
Bundle 11 more inorganic examples (14 total), GFN-FF-validated

NCCU-Schultz-Lab
and
claude
committed
d7ecf29
Sync the Charge/Multiplicity fields onto the active molecule

NCCU-Schultz-Lab
and
claude
committed
b70c2e3
Document inorganic / coordination-complex support (README + landing page)

NCCU-Schultz-Lab
and
claude
committed
049180d
Normalize RDKit's bond-order-perception exception in the PlotlyMol path

committed
be8c17e
Gate the PySCF-backed basis_fix_button test on PySCF availability

committed
54885ce

Commits on Aug 20, 2026

Attach ECP for ECP-carrying bases (LANL2DZ/def2) on all Mole builds

NCCU-Schultz-Lab
and
claude
committed
c9949c7
Smooth orbital isosurfaces (3Dmol.js smoothness: 5)

NCCU-Schultz-Lab
and
claude
committed
32f2d1b