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M-ISSUES backlog + M-THEME token map #59

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Merged
NCCU-Schultz-Lab merged 9 commits into from
Aug 22, 2026
Merged

M-ISSUES backlog + M-THEME token map #59

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d34766f
fix: consolidate calc-type key mapping to one source of truth (ISSUE.1)
NCCU-Schultz-Lab Aug 21, 2026
8c2fac8
fix: pass source= through to the frequency estimator fallback (ISSUE.2)
NCCU-Schultz-Lab Aug 21, 2026
a01139a
fix: record density_fit on every calc type, not just single-point (IS…
NCCU-Schultz-Lab Aug 21, 2026
632ab62
fix: isolate a warm-start SCF failure from the calculation (ISSUE.4)
NCCU-Schultz-Lab Aug 21, 2026
b45c82c
fix: seed BFGS step count on resume so it stops regressing (ISSUE.5)
NCCU-Schultz-Lab Aug 21, 2026
2b17ca8
fix: wrap the resume restore/discard buttons in _safe_cb (ISSUE.6)
NCCU-Schultz-Lab Aug 21, 2026
d4ac676
perf: make estimator_eval.replay() O(n) instead of O(n^2) (ISSUE.7)
NCCU-Schultz-Lab Aug 21, 2026
e221923
refactor: consolidate the Hill-formula algorithm into one helper (ISS…
NCCU-Schultz-Lab Aug 21, 2026
f36c775
refactor: M-THEME token map — extract ~380 chrome-file hex literals (…
NCCU-Schultz-Lab Aug 22, 2026
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215 changes: 118 additions & 97 deletions quantui/app.py
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22 changes: 12 additions & 10 deletions quantui/app_analysis.py
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Original file line number Diff line number Diff line change
Expand Up @@ -8,6 +8,8 @@

import ipywidgets as widgets

from . import theme as _theme

_PANEL_UNAVAILABLE_STYLE = (
"padding:12px 16px;color:#6b7280;font-size:13px;font-style:italic"
)
Expand Down Expand Up @@ -230,7 +232,7 @@ def apply_analysis_context(app: Any, ctx: Any) -> None:
source_suffix = " (from History)" if ctx.source == "history" else ""
heading = _analysis_heading_label(ctx)
app._analysis_context_lbl.value = (
f'<p style="color:#555;font-size:13px;margin:4px 0 12px">'
f'<p style="color:{_theme.TEXT_SECONDARY};font-size:13px;margin:4px 0 12px">'
f"Analysing: {_html_mod.escape(heading)}{source_suffix}</p>"
)
has_any = bool(app._ana_available)
Expand Down Expand Up @@ -353,7 +355,7 @@ def render_reorg_geometries(app: Any) -> None:
except Exception as exc: # noqa: BLE001
app._set_html_output(
app._reorg_geom_output,
f'<p style="color:#b91c1c;padding:8px">Geometry view failed: {exc}</p>',
f'<p style="color:{_theme.ACCENT_ERROR};padding:8px">Geometry view failed: {exc}</p>',
)


Expand Down Expand Up @@ -647,28 +649,28 @@ def _shift_table(label: str, shifts: list, sym: str) -> str:
if not shifts:
return ""
rows = "".join(
f'<tr><td style="padding:2px 14px 2px 0;color:#555">{sym}-{n}</td>'
f'<td style="color:#000">{d:.2f} ppm</td></tr>'
f'<tr><td style="padding:2px 14px 2px 0;color:{_theme.TEXT_SECONDARY}">{sym}-{n}</td>'
f'<td style="color:{_theme.TEXT_HEADING}">{d:.2f} ppm</td></tr>'
for n, (_i, d) in enumerate(sorted(shifts, key=lambda x: x[0]), 1)
)
return (
f'<tr><td colspan="2" style="padding:8px 0 2px;font-weight:600">'
f"{label} shifts (vs. {ref}):</td></tr>"
f'<tr><th style="text-align:left;color:#555;font-size:12px;padding:2px 14px 2px 0">Atom</th>'
f'<th style="text-align:left;color:#555;font-size:12px">δ (ppm)</th></tr>'
f'<tr><th style="text-align:left;color:{_theme.TEXT_SECONDARY};font-size:12px;padding:2px 14px 2px 0">Atom</th>'
f'<th style="text-align:left;color:{_theme.TEXT_SECONDARY};font-size:12px">δ (ppm)</th></tr>'
+ rows
)

shielding_rows = "".join(
f'<tr><td style="padding:2px 10px 2px 0;color:#555">{sym}{i + 1}</td>'
f'<td style="color:#000">{s:.2f}</td></tr>'
f'<tr><td style="padding:2px 10px 2px 0;color:{_theme.TEXT_SECONDARY}">{sym}{i + 1}</td>'
f'<td style="color:{_theme.TEXT_HEADING}">{s:.2f}</td></tr>'
for i, (sym, s) in enumerate(zip(atom_symbols, shielding))
)
html = (
f'<div style="font-size:13px">'
f'<table style="border-collapse:collapse;margin-bottom:8px">'
f'<tr><th style="text-align:left;color:#555;font-size:12px;padding:2px 10px 2px 0">Atom</th>'
f'<th style="text-align:left;color:#555;font-size:12px">σ (ppm)</th></tr>'
f'<tr><th style="text-align:left;color:{_theme.TEXT_SECONDARY};font-size:12px;padding:2px 10px 2px 0">Atom</th>'
f'<th style="text-align:left;color:{_theme.TEXT_SECONDARY};font-size:12px">σ (ppm)</th></tr>'
f"{shielding_rows}</table>"
f'<table style="border-collapse:collapse">'
f"{_shift_table('¹H', h_shifts, 'H')}"
Expand Down
126 changes: 63 additions & 63 deletions quantui/app_builders.py
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218 changes: 111 additions & 107 deletions quantui/app_formatters.py
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4 changes: 3 additions & 1 deletion quantui/app_history.py
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Original file line number Diff line number Diff line change
Expand Up @@ -12,6 +12,8 @@
import ipywidgets as widgets
from IPython.display import HTML, display

from . import theme as _theme

# ══ HISTORY SEARCH / FACETED FILTER (HIST.7) ══════════════════════════════
#
# The History browser caches the parsed ``result.json`` of every saved calc as
Expand Down Expand Up @@ -223,7 +225,7 @@ def apply_history_filter(app: Any) -> None:
count_lbl = getattr(app, "history_count_lbl", None)
if count_lbl is not None:
count_lbl.value = (
'<span style="color:#888;font-size:12px">'
f'<span style="color:{_theme.TEXT_FAINT};font-size:12px">'
f"{len(matches)} of {len(entries)} shown</span>"
)

Expand Down
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