Issues

• Reaction studies are no longer offered under New (9.1.1): tell us if you use them

  FriendsofECCE/ECCE#331 · Filter by author ohlincha opened on Oct 14, 2026

• Reaction studies: smoke test, clearer names, and what replaces DirDyVTST (2008)

  FriendsofECCE/ECCE#330 · Filter by author ohlincha opened on Oct 14, 2026
  3

• CP2K: register the code, with a first editor, input generator and parser (periodic DFT+U geometry optimisation)

  FriendsofECCE/ECCE#329 · Filter by author ohlincha opened on Oct 14, 2026
  1

• Builder panes: column widens on Properties and stays wide; most panes cannot be collapsed (Windows)

  FriendsofECCE/ECCE#328 · Filter by author ohlincha opened on Oct 14, 2026

• Structure Library: check, reorganise, π-ligands, navigation

  FriendsofECCE/ECCE#327 · Filter by author ohlincha opened on Oct 14, 2026

• Builder: crash (SIGSEGV) when closing the window, after Log/Delete/metal-bond attempts

  FriendsofECCE/ECCE#326 · Filter by author ohlincha opened on Oct 14, 2026
  1

• Builder: metal–π bonds cannot be made to ring carbons (Metal order still needs nubs)

  FriendsofECCE/ECCE#325 · Filter by author ohlincha opened on Oct 14, 2026
  6

• Builder Build panel: redraw the bond-order and geometry icons; a periodic table button

  FriendsofECCE/ECCE#323 · Filter by author ohlincha opened on Oct 14, 2026
  1

• Discoverability: first steps a new user has to be told about

  FriendsofECCE/ECCE#321 · Filter by author ohlincha opened on Oct 14, 2026
  9

• macOS: the molecule cannot be rotated in Select mode

  FriendsofECCE/ECCE#320 · Filter by author ohlincha opened on Oct 14, 2026

• Basis Set Tool: window taller than a 600 px screen

  FriendsofECCE/ECCE#319 · Filter by author ohlincha opened on Oct 14, 2026

• Register Machines: a code path is accepted on its file name alone

  FriendsofECCE/ECCE#318 · Filter by author ohlincha opened on Oct 14, 2026

• ECCE-QM: implicit solvation (C-PCM/COSMO)

  FriendsofECCE/ECCE#317 · Filter by author ohlincha opened on Oct 14, 2026

• Ideas for later (kept open)

  FriendsofECCE/ECCE#314 · Filter by author ohlincha opened on Oct 13, 2026
  1

• Draw natural bond orbitals (NBO, NLMO, NHO) from NBO's own orbital files

  FriendsofECCE/ECCE#313 · Filter by author ohlincha opened on Oct 13, 2026
  1

• Builder Clean: handle crowded complexes (e.g. Fe with six PPh3)

  FriendsofECCE/ECCE#305 · Filter by author ohlincha opened on Oct 12, 2026

• MO diagram: on-the-fly fragment orbitals with ECCE-QM for casual diagrams

  FriendsofECCE/ECCE#301 · Filter by author ohlincha opened on Oct 12, 2026

• Tutorial videos: planned list

  FriendsofECCE/ECCE#299 · Filter by author ohlincha opened on Oct 12, 2026

• ORCA: request and read the polarizability tensor

  FriendsofECCE/ECCE#282 · Filter by author ohlincha opened on Oct 11, 2026

• Theory/Runtype Details open at the screen's top-left corner, then jump next to the editor

  FriendsofECCE/ECCE#278 · Filter by author ohlincha opened on Oct 10, 2026
  1

• Partial charges: read every scheme ORCA, Gaussian and NWChem provide, and show them like Mulliken

  FriendsofECCE/ECCE#272 · Filter by author ohlincha opened on Oct 10, 2026
  4

• JOSS paper on ECCE 9

  FriendsofECCE/ECCE#271 · Filter by author ohlincha opened on Oct 10, 2026
  2

• Outreach: tell the codes' communities and the usual lists about ECCE

  FriendsofECCE/ECCE#270 · Filter by author ohlincha opened on Oct 10, 2026
  1

• Tutorial videos: screen recordings with a real voice, in English, Swedish, French and Spanish

  FriendsofECCE/ECCE#269 · Filter by author ohlincha opened on Oct 10, 2026
  8

• Accessibility: keyboard, screen readers, colour, scaling and contrast

  FriendsofECCE/ECCE#267 · Filter by author ohlincha opened on Oct 10, 2026
  3