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[fix.physics.rho.D8+] the refusal named three remedies and the panel offered none of them
Ivan said debug, so I drove the button instead of reading around it. Pressing Compute
on 1XKK — the structure I added yesterday specifically so the halogen audit would have
a halogen — returns:
"66 atoms in def2-svp is 698 basis functions, predicted ~160 s against a 90 s
budget. Use a smaller basis (sto-3g is ~31 s here), raise max_seconds
deliberately, or trim the ligand."
That message is correct, specific, and names three ways out. The panel had a Compute
button and nothing else: no basis control, no budget control, and post() sent no basis
at all so the backend always took its def2-svp default. An honest refusal that
prescribes an action the interface cannot perform is a dead end wearing the manners of
a good error message — and on this molecule it was the ONLY outcome available. The
Fields panel three sections up has had exactly this three-option basis selector for a
while, so the app already knew the answer in another room.
Fixed by giving the panel the choice the refusal already prescribes: a basis selector
beside Compute, def2-SVP default, passed through to /surface/mep, and the running
status now names which basis is being solved so the number and its method never get
separated.
The larger shape, and it is the same one as yesterday's default structure and this
morning's wrong tab: I keep shipping things that are correct and unreachable. Here the
compute worked, the refusal worked, the wording was better than most, and the user
still could not get an answer.
[coord] Another session is live in this exact file — ligandGeneration moved under my
edit mid-write and my first tsc failed on symbols that existed a minute earlier. Their
currency guard and my basis control are independent hunks; committed immediately rather
than held, since an uncommitted hunk in a file two sessions are writing is the one that
disappears.
NEXT: verifying that sto-3g actually completes on lapatinib and resolves the halogen
audit's UNMEASURED rows into real verdicts — the run is in flight; if it also refuses,
the budget, not the basis, is the thing to expose.1 parent c62187d commit 43d21f9
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