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

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Évaluation

Difficulté
5/5
Temps estimé
Plus d'une semaine
Accessibilité débutants
15/100
Type d'issue
Fonctionnalité
Clarté
À clarifier
Activité
Active
Stack technique
c
Domaine
tooling

Piste de recherche

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.

Rédigé par le modèle d'indexation à partir du texte de l'issue.

Description

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.

Langage dominant
C
Étoiles
10
Forks
8
Merge moyen
21 min
PR mergées (30 j)
1

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