Issues

• Viewer won't open using 9.4 on MacOS 26.7.1

  bug
  FriendsofECCE/ECCE#605 · Filter by author dvdearden opened on Oct 26, 2026
  10

  

• builder_edit_test: Delete Selection fails with the focus in the Log or the 3-D view (fails on main)

  FriendsofECCE/ECCE#603 · Filter by author ohlincha opened on Oct 26, 2026
  

• Opt+Freq: the optimised structure's results (MOs, charges, energies) available while the frequencies still run

  FriendsofECCE/ECCE#602 · Filter by author ohlincha opened on Oct 26, 2026
  

• Reconnect several jobs at once (select jobs, Reconnect, one login per machine)

  FriendsofECCE/ECCE#601 · Filter by author ohlincha opened on Oct 26, 2026
  

• Progress box: the frequency stage of an Opt+Freq run shows nothing until it ends (ORCA analytic Hessian)

  FriendsofECCE/ECCE#600 · Filter by author ohlincha opened on Oct 26, 2026
  

• Re-login after the shared connection drops asks once per job (six prompts for six jobs)

  FriendsofECCE/ECCE#599 · Filter by author ohlincha opened on Oct 26, 2026
  

• Builder: CIF partial occupancies are reported, and an ordered supercell can be chosen

  FriendsofECCE/ECCE#595 · Filter by author ohlincha opened on Oct 26, 2026
  

• Launch: copy the scheduler's error file into Outputs when a job fails

  FriendsofECCE/ECCE#594 · Filter by author ohlincha opened on Oct 26, 2026
  

• ORCA: dispersion as its own setting (None / D3BJ / D3 zero / D4)

  FriendsofECCE/ECCE#593 · Filter by author ohlincha opened on Oct 26, 2026
  

• CP2K: spin density for UKS runs (cube file, Mulliken/Hirshfeld spin per atom in the Viewer)

  FriendsofECCE/ECCE#592 · Filter by author ohlincha opened on Oct 26, 2026
  

• CP2K: NEB run type (RUN_TYPE BAND, CI-NEB)

  FriendsofECCE/ECCE#591 · Filter by author ohlincha opened on Oct 26, 2026
  

• CP2K: outer SCF loop and restart from an earlier calculation's wavefunction

  FriendsofECCE/ECCE#590 · Filter by author ohlincha opened on Oct 26, 2026
  

• CP2K: hybrid functionals (PBE0, HSE06) with ADMM

  FriendsofECCE/ECCE#589 · Filter by author ohlincha opened on Oct 26, 2026
  

• Launch Selected: machines registered after the Organizer started are 'not registered here'

  FriendsofECCE/ECCE#588 · Filter by author ohlincha opened on Oct 26, 2026
  

• Calculated powder XRD pattern from a periodic structure, compared with a measured one

  FriendsofECCE/ECCE#587 · Filter by author ohlincha opened on Oct 26, 2026

• Get structure from a database: COD, AMCSD, RCSB PDB, PubChem

  FriendsofECCE/ECCE#586 · Filter by author ohlincha opened on Oct 26, 2026

• General Chemistry examples: 'Lewis structures and resonance' becomes 'Resonance structures'; HCN replaces CN-

  FriendsofECCE/ECCE#577 · Filter by author ohlincha opened on Oct 26, 2026
  1

  

• Bond orders: Mayer bond orders for ECCE-QM (and ORCA/G16 where printed), MO bond order in the MO Diagram

  FriendsofECCE/ECCE#576 · Filter by author ohlincha opened on Oct 26, 2026
  

• Localised orbitals of an open-shell molecule: alpha and beta folded into one list

  FriendsofECCE/ECCE#575 · Filter by author ohlincha opened on Oct 26, 2026
  

• MD playback is slow: 100-200 ms per frame for ~3000 atoms (wireframe water, CPK ions)

  FriendsofECCE/ECCE#570 · Filter by author ohlincha opened on Oct 26, 2026
  1

  

• Example sets as a separate package: the client ships only Getting Started

  FriendsofECCE/ECCE#569 · Filter by author ohlincha opened on Oct 26, 2026

• ECCE-QM: LiF B3LYP/6-31G* gradient does not vanish at the energy minimum, so the optimiser stalls for 100 steps

  FriendsofECCE/ECCE#568 · Filter by author ohlincha opened on Oct 26, 2026

• NWChem import: an output whose input reads the basis as '* library 6-31G*' is stored with an empty basis and no properties

  FriendsofECCE/ECCE#567 · Filter by author ohlincha opened on Oct 26, 2026

• Viewer: detect software OpenGL and choose the drawing path; smooth fixed-size labels on hardware renderers

  FriendsofECCE/ECCE#566 · Filter by author ohlincha opened on Oct 26, 2026
  4

• Spring QM lab: full run-through in ECCE with Gaussian 16 and with ORCA

  FriendsofECCE/ECCE#564 · Filter by author ohlincha opened on Oct 25, 2026