Remainders of closed issues (audit 2026-11-05)

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Bewertung

Schwierigkeit
5/5
Geschätzter Aufwand
Über eine Woche
Anfängerfreundlichkeit
15/100
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Feature
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Aktivitätsstatus
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Tech-Stack
c
Bereich
tooling

Rechercherichtung

This issue groups small remainders from many closed issues and asks that each item become its own issue when work starts; no files, tests, or specific task are identified for this umbrella. First choose one remainder and read its referenced issue for context, then create a separate issue with a defined change and completion criteria.

Vom Indexierungsmodell aus dem Issue-Text verfasst.

Beschreibung

Small items left over when the issues below were closed (their main work is on main). One line each; take an item into its own issue when it is started.

  • #118: built-in basis names for 5Z and larger, ECP-bearing sets; the CalcEd setUseExpCoeff override question
  • #132: point groups without a character table (C7, C8, D8h, ...) fall back to C1 in the MO diagram
  • #166: delete the vendored SGI Inventor core and the ECCE_USE_COIN=OFF option
  • #176: ORCA's CPCM dielectric term not parsed; ΔG_solv needs a gas-phase run beside the solvated one (#175)
  • #215: offer the sum of a degenerate π pair in the Density Map; the app icon from ECCE's own output
  • #224: Ball and Stick timing on a real GPU
  • #272: Hirshfeld and CM5 charges for ECCE-QM
  • #383: UV-vis for NWChem; a UV-vis help page
  • #393: the constraints list marks the scanned row
  • #400: padding of the table panels (needs the panel named)
  • #419: NEB path energies in the IRC Path panel; QST/NEB picks restored on import; NEB convergence options
  • #478: barostat, coupling type and interval on the Dynamics page
  • #509: a DFT reference case for the ECCE-QM TS check; the ts_warning line read by the parser
  • #641: "Job monitor has died (exceeded maximum read retries)" during a long PENDING (needs the monitor log next time)
  • #646: AppArmor rules for the central server's per-user broker and ecce-broker.service on Ubuntu 26.04
  • #670: Windows HiDPI items not yet checked (NWChem icon, Dipole table row, Basis Set Tool scrollbar, Feedback row)
  • #697: check each CP2K basis/potential name against the library on the target machine
  • #698: a CP2K 2023.1 output as a fixture for the gap line
  • #710: the recipe role's method for NWChem, CP2K and QE steps
  • #720: CP2K PDOS per kind and E(Fermi) into Props (display: #704); re-fetch a finished calculation's outputs
  • #767: folder icons under an SSH root (maroon) and an ECCE-server root (green)
  • #793: timings and robustness of the other folder tools (Compare Energies, SI export, series)
  • #809: an input-check warning for an xtb whose docking fails (crash itself: #758)

Remainders already tracked elsewhere: #611 → #671, #654 → #839, #757 → #549, #861 → #863.

Vorherrschende Sprache
C
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10
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8
Ø Merge
21 Min.
Gemergte PRs (30 T.)
1

Entwicklungsumgebung

Dieses Projekt bietet weder Dev-Container noch Dockerfile noch Beitragsleitfaden – die Einrichtung liegt bei Ihnen. Beginnen Sie mit der README; die allgemeinen Schritte stehen in unserem Leitfaden für den ersten Beitrag.

Erste Schritte

  1. Lesen Sie das ganze Issue und danach den Beitragsleitfaden des Projekts.
  2. Schreiben Sie ins Issue, dass Sie es übernehmen — das erspart doppelte Arbeit.
  3. Forken Sie das Repository und arbeiten Sie in einem Branch.
  4. Öffnen Sie einen Pull Request, der die Issue-Nummer nennt.

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