Issues

• Relaxed Scan playback rebuilds the hidden MO Diagram on every step ('Building MO diagram'), very slow in 9.4.10

  FriendsofECCE/ECCE#838 · Filter by author ohlincha opened on Nov 3, 2026

• ecce-rerun: continue a running or killed calculation from its last geometry, with new cores/wall

  FriendsofECCE/ECCE#837 · Filter by author ohlincha opened on Nov 3, 2026

• Command line: ensemble picks with chemistry checks, lowest-G minimum per species, benchmark tables

  FriendsofECCE/ECCE#836 · Filter by author ohlincha opened on Nov 3, 2026

• Compare Energies: 1 M standard-state term per reaction and log K column

  FriendsofECCE/ECCE#835 · Filter by author ohlincha opened on Nov 3, 2026

• ORCA Theory: RI choice RIJCOSX / RIJONX / no RI

  FriendsofECCE/ECCE#834 · Filter by author ohlincha opened on Nov 3, 2026

• Builder: Add from SMILES (charges, stereochemistry) and Replace group by a fragment

  FriendsofECCE/ECCE#833 · Filter by author ohlincha opened on Nov 3, 2026

• CREST: 'No topology check' option (--notopo), and a run whose CREGEN removed every conformer is not a normal Complete

  FriendsofECCE/ECCE#831 · Filter by author ohlincha opened on Nov 3, 2026

• Move a Submitted (not yet started) calculation to another machine from the command line

  FriendsofECCE/ECCE#830 · Filter by author ohlincha opened on Nov 3, 2026

• Machine CONFIG: a one-line 'Slurm:' replaces the whole submit header without a warning; launch does not check that an account-using machine has $account

  FriendsofECCE/ECCE#829 · Filter by author ohlincha opened on Nov 3, 2026

• MO Diagram construction labels: occupied bonding 3σg of HF labelled σ*(H 1s/F 2s)

  FriendsofECCE/ECCE#828 · Filter by author ohlincha opened on Nov 3, 2026
  1

• MO Diagram: core orbitals (F 1s) as non-bonding levels; MO table labels with the principal quantum number (F 1s, F 2s) and atom numbers apart from the element

  FriendsofECCE/ECCE#827 · Filter by author ohlincha opened on Nov 3, 2026
  

• ecce-rerun: a new copy of a finished, killed or failed calculation, ready to launch, through the running Organizer

  FriendsofECCE/ECCE#825 · Filter by author ohlincha opened on Nov 3, 2026
  

• GROMACS trajectory analysis: RMSD/RMSF and hydrogen bonds

  FriendsofECCE/ECCE#822 · Filter by author ohlincha opened on Nov 3, 2026
  1

• MOPAC: COSMO solvent

  FriendsofECCE/ECCE#821 · Filter by author ohlincha opened on Nov 3, 2026
  1

• ORCA: relativistic Hamiltonians (ZORA, DKH, X2C) and EPR properties (g-tensor, hyperfine)

  FriendsofECCE/ECCE#820 · Filter by author ohlincha opened on Nov 3, 2026
  1

• Rigid (unrelaxed) potential-energy scans: a scan on an Energy run

  FriendsofECCE/ECCE#818 · Filter by author ohlincha opened on Nov 3, 2026
  1

  

• ecce-reconnect, ecce-fetch, ecce-terminate wait the full timeout when the Organizer dies after acknowledging

  FriendsofECCE/ECCE#816 · Filter by author ohlincha opened on Nov 3, 2026

• Windows: uninstalling ECCE takes very long

  FriendsofECCE/ECCE#815 · Filter by author ohlincha opened on Nov 3, 2026
  

• CREST Solvation Shell: 'No (valid) solute file' because --chrg/--uhf precede --qcg

  bug
  FriendsofECCE/ECCE#809 · Filter by author ohlincha opened on Nov 2, 2026
  

• Launcher, Register Machines and CREST: clearer texts; threads only for threaded codes; CREST's own failure reasons

  bug
  FriendsofECCE/ECCE#806 · Filter by author ohlincha opened on Nov 2, 2026

• Match bands: the common-atoms question is unreadable, too wide, and the match gave no result

  bug
  FriendsofECCE/ECCE#803 · Filter by author ohlincha opened on Nov 2, 2026
  3

• Densities: Fukui functions f+, f− and the dual descriptor

  enhancement
  FriendsofECCE/ECCE#802 · Filter by author ohlincha opened on Nov 2, 2026

• Densities: deformation density (molecule minus spherical free atoms)

  enhancement
  FriendsofECCE/ECCE#801 · Filter by author ohlincha opened on Nov 2, 2026

• Densities: volume fields beyond the density (umbrella)

  enhancement
  FriendsofECCE/ECCE#798 · Filter by author ohlincha opened on Nov 2, 2026

• ECCE-QM: Ti atom (ROKS and UKS) stalls on the pruned grid; Sc-Ni atoms do not converge at def2-SVP

  FriendsofECCE/ECCE#797 · Filter by author ohlincha opened on Nov 2, 2026