Issues

• Duplicate with Final Orbitals for more codes (9.4): Gaussian 16, NWChem, ECCE-QM, then MOPAC, CP2K, QE

  enhancement
  FriendsofECCE/ECCE#407 · Filter by author ohlincha opened on Oct 20, 2026

• Geometry Constraints as a docked Builder panel (9.4)

  enhancement
  FriendsofECCE/ECCE#406 · Filter by author ohlincha opened on Oct 20, 2026

• 9.4: searchable Structure Library; a new GROMACS study starts with the standard task chain

  enhancement
  FriendsofECCE/ECCE#405 · Filter by author ohlincha opened on Oct 20, 2026

• ORCA Duplicate with Final Orbitals: warn when the copy runs under a different ORCA major version

  enhancement
  FriendsofECCE/ECCE#404 · Filter by author ohlincha opened on Oct 20, 2026

• Help pages: GROMACS and Quantum ESPRESSO first-calculation pages, menu names in messages

  bug
  FriendsofECCE/ECCE#403 · Filter by author ohlincha opened on Oct 20, 2026
  3

• Panels: layout and number format found in the 9.3 test round

  bug
  FriendsofECCE/ECCE#400 · Filter by author ohlincha opened on Oct 20, 2026
  2

• Quantum ESPRESSO: valence electron count in the Calculation Editor; bond lengths of hydrogens added in the Builder

  FriendsofECCE/ECCE#395 · Filter by author ohlincha opened on Oct 20, 2026

• ECCE-QM: analytic Hessian

  FriendsofECCE/ECCE#394 · Filter by author ohlincha opened on Oct 20, 2026

• Relaxed scan (Gaussian 16, ORCA): set up from a chosen coordinate, parse each step, plot energy against the coordinate

  FriendsofECCE/ECCE#393 · Filter by author ohlincha opened on Oct 20, 2026
  1

• Windows at 150 % scale: ECCE windows do not fit a 14" 1920x1080 laptop

  FriendsofECCE/ECCE#391 · Filter by author ohlincha opened on Oct 20, 2026

• Windows viewer: dipole arrow drawn as a dotted (screen-door) pattern; its tail shows through the atom

  FriendsofECCE/ECCE#389 · Filter by author ohlincha opened on Oct 20, 2026
  1

• Windows: the first click on a button or menu often does nothing

  FriendsofECCE/ECCE#388 · Filter by author ohlincha opened on Oct 20, 2026

• Windows: Launch takes ~2 min at 'Verifying remote directory...' on localhost; Organizer and Tail hang while reading results

  FriendsofECCE/ECCE#387 · Filter by author ohlincha opened on Oct 20, 2026
  1

• Windows: first-start example import never finishes; after a restart the remaining examples are not imported

  FriendsofECCE/ECCE#386 · Filter by author ohlincha opened on Oct 20, 2026

• NMR: no spectrum, only the per-atom shielding tensor table

  FriendsofECCE/ECCE#384 · Filter by author ohlincha opened on Oct 20, 2026
  1

• UV-vis spectrum from TD-DFT (excited states): parse, plot, export

  FriendsofECCE/ECCE#383 · Filter by author ohlincha opened on Oct 20, 2026
  1

• Builder: Geometry Constraints as a tool panel in the side column, not a dialog

  FriendsofECCE/ECCE#381 · Filter by author ohlincha opened on Oct 19, 2026
  1

  

• QE walk-through: the Theory details window does not open for its screenshot

  FriendsofECCE/ECCE#378 · Filter by author ohlincha opened on Oct 19, 2026
  1

  

• GROMACS importer, so the protein example opens from File > Open Example Calculations

  FriendsofECCE/ECCE#375 · Filter by author ohlincha opened on Oct 19, 2026
  6

  

• Each window waits 25 s on the accessibility bus when the account has no desktop session (ssh -X)

  FriendsofECCE/ECCE#372 · Filter by author ohlincha opened on Oct 19, 2026
  1

• GROMACS launch check runs only where gmx is installed on the client

  FriendsofECCE/ECCE#371 · Filter by author ohlincha opened on Oct 19, 2026
  1

• MO diagram: phase sketch enlarges on click, with a slow rotation (3-D ligand sets)

  FriendsofECCE/ECCE#370 · Filter by author ohlincha opened on Oct 18, 2026
  1

• MOPAC force runs: normal modes are stored in MOPAC's reoriented frame, the structure in the input frame

  FriendsofECCE/ECCE#369 · Filter by author ohlincha opened on Oct 18, 2026
  2

• MO diagram: phase sketches for ligands of several atoms and for 3-D ligand sets (Oh, Td)

  FriendsofECCE/ECCE#368 · Filter by author ohlincha opened on Oct 18, 2026

• Vibrations table: ECCE assigns mode symmetry and describes each mode (IR/Raman teaching)

  FriendsofECCE/ECCE#367 · Filter by author ohlincha opened on Oct 18, 2026
  2