Issues

• Fragments: one definition (atoms, charge, multiplicity) for paramagnetic systems, MO guesses, counterpoise, MO diagrams and QM/MM

  FriendsofECCE/ECCE#252 · Filter by author ohlincha opened on Oct 9, 2026

• Wikipedia: update the ECCE article and links from related articles

  FriendsofECCE/ECCE#251 · Filter by author ohlincha opened on Oct 9, 2026

• Make ECCE citable: CITATION.cff and Zenodo DOIs for releases

  FriendsofECCE/ECCE#250 · Filter by author ohlincha opened on Oct 9, 2026

• Web: view results in a browser; ECCE-QM in the browser (WebAssembly)

  FriendsofECCE/ECCE#249 · Filter by author ohlincha opened on Oct 9, 2026

• ECCE-QM: geometry optimisation, frequencies, size limits

  FriendsofECCE/ECCE#248 · Filter by author ohlincha opened on Oct 9, 2026

• Windows build fails to create calculation directory

  FriendsofECCE/ECCE#247 · Filter by author mattasplund opened on Oct 8, 2026
  9

• Local broker with a remote data server (cloud/VM data server deployment)

  FriendsofECCE/ECCE#246 · Filter by author ohlincha opened on Oct 8, 2026

• Register Machines: set up ssh key login to a compute machine (keychain-stored passphrase)

  FriendsofECCE/ECCE#245 · Filter by author ohlincha opened on Oct 8, 2026

• GROMACS: Force Field Tool — per-part force-field assignment, compatibility checks, downloadable catalogue

  FriendsofECCE/ECCE#242 · Filter by author ohlincha opened on Oct 7, 2026

• GROMACS: MINFF mineral force field (structure → atom types/charges → MD)

  FriendsofECCE/ECCE#241 · Filter by author ohlincha opened on Oct 7, 2026
  1

• Easy start: choose client-only or client+server at first start

  FriendsofECCE/ECCE#240 · Filter by author ohlincha opened on Oct 7, 2026
  2

• Crash in 9.0 alph6

  FriendsofECCE/ECCE#237 · Filter by author mattasplund opened on Oct 6, 2026
  3

• Central server: HTTPS for the data server and TLS for the broker

  FriendsofECCE/ECCE#236 · Filter by author ohlincha opened on Oct 6, 2026
  3

• Ball and Stick: 171 ms per frame for a 5184-atom water box (CPK: 20 ms)

  FriendsofECCE/ECCE#224 · Filter by author ohlincha opened on Oct 4, 2026
  2

• Periodic table: general redesign

  FriendsofECCE/ECCE#222 · Filter by author ohlincha opened on Oct 4, 2026

• DirDyVTST editor: functional redesign, and use as the basis for fragment calculations

  FriendsofECCE/ECCE#221 · Filter by author ohlincha opened on Oct 4, 2026
  2

• Rewrite the help, shown inside ECCE

  FriendsofECCE/ECCE#219 · Filter by author ohlincha opened on Oct 4, 2026

• Electron density contour map in a plane (molecular plane or three atoms)

  enhancement
  FriendsofECCE/ECCE#215 · Filter by author ohlincha opened on Oct 1, 2026

• Modernise the look: platform-native chrome, icons and plots; viewer after Coin3D

  FriendsofECCE/ECCE#210 · Filter by author ohlincha opened on Oct 1, 2026 · v9
  10

• Jobs submitted and monitored by the ECCE server, not the client

  enhancement
  FriendsofECCE/ECCE#208 · Filter by author ohlincha opened on Sep 30, 2026
  3

• Transport after the pty removal: remaining items

  enhancement
  FriendsofECCE/ECCE#204 · Filter by author ohlincha opened on Sep 30, 2026
  19

• Login dialog: create a data-server account from it, not only with ecce-dataserver-adduser

  enhancement
  FriendsofECCE/ECCE#203 · Filter by author ohlincha opened on Sep 29, 2026
  1

• Fragment-orbital analysis as a calculation type: MO diagrams for complexes from real fragment calculations

  enhancement
  FriendsofECCE/ECCE#201 · Filter by author ohlincha opened on Sep 29, 2026

• Install testing from scratch: RHEL 9, Ubuntu 24.04, Debian trixie (client, server, and each deployment mode)

  enhancement
  FriendsofECCE/ECCE#193 · Filter by author ohlincha opened on Sep 29, 2026 · A: teaching-ready (8.16.x)
  11

• Remote mode: the server provides site configuration (machines, queues), so a client works out of the box

  enhancement
  FriendsofECCE/ECCE#192 · Filter by author ohlincha opened on Sep 29, 2026 · v9
  6