Issues

• Density of States (OPDOS): slow with no progress, implausible values (-10 000 states/eV), wrong 'atom in both A and B' note, Use selection buttons misplaced

  bug
  FriendsofECCE/ECCE#934 · Filter by author ohlincha opened on Nov 9, 2026
  5

  

• Windows 11 Smart App Control blocks ECCE (unsigned DLLs): 'wxmsw32u_aui_gcc_custom.dll is not designed to run on Windows', error 0xc0e90002

  bug
  FriendsofECCE/ECCE#933 · Filter by author ohlincha opened on Nov 9, 2026
  1

  

• Workflow view can't be closed to get back to the folder's calculation table

  bug
  FriendsofECCE/ECCE#931 · Filter by author ohlincha opened on Nov 9, 2026
  1

  

• Fragment orbital diagram and table (fragment analysis) cannot be read: no scroll or zoom, window won't resize, too many lines, half-connected lines

  bug
  FriendsofECCE/ECCE#930 · Filter by author ohlincha opened on Nov 9, 2026
  

• Organizer: a calculation in a crowded folder can't be moved out (drag target not visible)

  bug
  FriendsofECCE/ECCE#929 · Filter by author ohlincha opened on Nov 9, 2026
  1

  

• Organizer: opening a folder with many calculations is slow

  bug
  FriendsofECCE/ECCE#928 · Filter by author ohlincha opened on Nov 9, 2026
  

• Workflow: a step after a Complete step stays Created while the step after it shows Ready; 'Run the remaining steps automatically' stops

  bug
  FriendsofECCE/ECCE#926 · Filter by author ohlincha opened on Nov 9, 2026
  1

  

• Packing in solids: add NaCl and CsCl; smoother CPK spheres

  FriendsofECCE/ECCE#916 · Filter by author ohlincha opened on Nov 7, 2026
  

• Test example set: data for the hand checks that need it

  FriendsofECCE/ECCE#915 · Filter by author ohlincha opened on Nov 7, 2026
  

• Thermochemistry panel: the translation/rotation note wraps word by word in a narrow column, and changes after switching the standard state

  bug
  FriendsofECCE/ECCE#908 · Filter by author ohlincha opened on Nov 7, 2026
  1

  

• Surfaces: switching from ELF to MOs leaves the ELF surface until an MO is computed

  bug
  FriendsofECCE/ECCE#907 · Filter by author ohlincha opened on Nov 7, 2026
  1

  

• Workflow view: boxes do not say what each step does; help text cut off and names G16/ORCA; Make Workflow dialog too wide; Make Workflow missing from the table menu

  FriendsofECCE/ECCE#905 · Filter by author ohlincha opened on Nov 7, 2026
  4

  

• Workflow: after creating the reactant step, clicking the workflow returns focus to the reactant

  bug
  FriendsofECCE/ECCE#903 · Filter by author ohlincha opened on Nov 7, 2026
  1

  

• Reaction overview: energy-profile chart and 'Energy profile of' list get no height; result text does not scroll and cannot be copied

  bug
  FriendsofECCE/ECCE#899 · Filter by author ohlincha opened on Nov 7, 2026
  1

  

• Builder: a floating panel (e.g. MO Diagram) always stays above the viewer; the viewer cannot be brought to the front

  bug
  FriendsofECCE/ECCE#895 · Filter by author ohlincha opened on Nov 7, 2026
  2

  

• Calculation Editor summary: show the ORCA RI approximation (RIJCOSX/RIJONX) in the theory line and its auxiliary basis under CD Fitting

  FriendsofECCE/ECCE#894 · Filter by author ohlincha opened on Nov 7, 2026
  3

  

• Surfaces (density, MOs): wrong or missing density on some atoms for an ORCA def2-TZVPD calculation; isosurfaces still use the property path, not results.h5

  bug
  FriendsofECCE/ECCE#892 · Filter by author ohlincha opened on Nov 7, 2026
  4

  

• Organizer: update the folder view by itself when its contents change (local: file watcher; servers: cheap check every 30 s and on focus)

  FriendsofECCE/ECCE#889 · Filter by author ohlincha opened on Nov 7, 2026
  

• ecce-launch: a submit whose answer is lost leaves the calculation Ready although the job is in the queue

  bug
  FriendsofECCE/ECCE#887 · Filter by author ohlincha opened on Nov 7, 2026
  3

  

• results.h5: store scans and trajectories (energy and geometry per point), so examples can drop large outputs

  FriendsofECCE/ECCE#883 · Filter by author ohlincha opened on Nov 6, 2026

• Viewer: atom spheres look faceted at the default sphere quality

  FriendsofECCE/ECCE#880 · Filter by author ohlincha opened on Nov 6, 2026
  1

  

• Chiroptical spectra: ECD, VCD and optical rotation (parse and display)

  FriendsofECCE/ECCE#878 · Filter by author ohlincha opened on Nov 6, 2026
  

• GROMACS: analysis of MD runs (MSD for every run, trajectory/energy files back, gmx analysis panel)

  FriendsofECCE/ECCE#877 · Filter by author ohlincha opened on Nov 6, 2026
  2

  

• Reaction rates in ECCE: TST and VTST rate constants with tunnelling from any code's stationary points and IRC (replaces DirDyVTST/Polyrate)

  FriendsofECCE/ECCE#872 · Filter by author ohlincha opened on Nov 6, 2026
  2

• Launch: store the account (and allocation left) actually used at submit time

  FriendsofECCE/ECCE#871 · Filter by author ohlincha opened on Nov 6, 2026
  1