Issues

• 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

• Register Machines: all machine settings in the window, one rule for CONFIG

  FriendsofECCE/ECCE#234 · Filter by author ohlincha opened on Oct 5, 2026
  1

• Viewer: bonds poorly visible on a white background

  FriendsofECCE/ECCE#227 · Filter by author ohlincha opened on Oct 4, 2026
  2

• 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

• Viewer: "Bad Geomtrace" assertion then SIGSEGV, seen once, not reproducible

  FriendsofECCE/ECCE#217 · Filter by author ohlincha opened on Oct 2, 2026
  2

• 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
  5

• 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
  3

• v9 roadmap: the revamped ECCE (server/client split, new transport, native clients)

  enhancement
  FriendsofECCE/ECCE#186 · Filter by author ohlincha opened on Sep 28, 2026 · v9
  6

• Tracking: property calculations for battery research

  backlogenhancement
  FriendsofECCE/ECCE#183 · Filter by author ohlincha opened on Sep 28, 2026

• Quantum ESPRESSO: nudged elastic band (neb.x) for Li-migration barriers

  backlogenhancement
  FriendsofECCE/ECCE#182 · Filter by author ohlincha opened on Sep 28, 2026

• Battery electrodes with Quantum ESPRESSO: DFT+U, magnetic moments, intercalation voltage, formation energies, volume change

  backlogenhancement
  FriendsofECCE/ECCE#181 · Filter by author ohlincha opened on Sep 28, 2026

• MD analysis for electrolytes: RDF, coordination numbers, residence times, diffusion, conductivity, transference number

  backlogenhancement
  FriendsofECCE/ECCE#180 · Filter by author ohlincha opened on Sep 28, 2026

• Force-field charges for new ions and solvents: RESP/ESP for all codes, export to GROMACS

  backlogenhancement
  FriendsofECCE/ECCE#179 · Filter by author ohlincha opened on Sep 28, 2026

• Battery electrolytes: Li⁺/Na⁺/Mg²⁺ binding and desolvation energies, ion-pair dissociation, with counterpoise

  backlogenhancement
  FriendsofECCE/ECCE#178 · Filter by author ohlincha opened on Sep 28, 2026

• Battery electrolytes: oxidation/reduction potentials and the electrochemical stability window

  backlogenhancement
  FriendsofECCE/ECCE#177 · Filter by author ohlincha opened on Sep 28, 2026