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Work plan
andy edited this page Nov 6, 2026
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Last updated: 2026-11-06 11:30 CET. What is being worked on now and the order of what comes next. Hand checks waiting to be done: To test. The issue tracker has the details of each item. There are no dates; the order is the order of work, not a schedule.
8.x (stable-8, latest v8.18.14) receives bug fixes only. 9.4.x gets bug fixes until 16 November 2026. Everything else goes to 9.5.x, released from main.
| Item | Issues | Release |
|---|---|---|
| Packing in solids and the pw.x importer backported, with the viewer cell fix (#723); tests and teaching set pass; test package next | #859, #447 | 9.4.11 |
| Item | Issues |
|---|---|
| Workflow auto-run and play buttons; Protonation Sites recipe | #736, #851 |
| Packing in solids; Quantum ESPRESSO pw.x import | #859, #447 |
| ORCA RI choice; ORCA g shells in the orbital views | #834, #861 |
Energy Calculator 1 M standard state and log K; ecce-rerun --last-geometry
|
#835, #837 |
results.h5 written for every finished calculation, read by the Density Map, Density Profile and MO composition; screenshot hooks; Terminate ends a program left behind; Structure Library by chemistry; native G16 dialogs (opt-in) |
#411, #405, #690, #860, #855 |
| NWChem MD: the task after an optimisation starts from the optimised structure | #865 |
| Na+/water workflow: water (CPCM) steps started from the gas-phase geometry and Hessian | #341 |
| CREST cluster growth in the Progress box; Nonet; side panel width; Density Map layout | #862, #853, #843, #852 |
| # | Item | Issues | Release |
|---|---|---|---|
| 1 | Open bugs: crash after an ssh timeout (waits for a hand test with the VPN down) | #780, #712 | 9.5.x |
| 2 | Workflow examples: CREST solvation shell and protonation sites (needs compute) | #841 | examples |
| 3 | Dipole Moment: optional bond dipoles | #849 | 9.5.x |
| 4 | Builder: Add from SMILES; Replace group | #833 | 9.5.x |
| 5 | Command line: ensemble picks, lowest-G minimum per species, benchmark tables | #836 | 9.5.x |
| 6 | CREST ensemble table by coordination pattern | #708 | 9.5.x |
| 7 | Deformation density and Fukui functions | #801, #802 | 9.5.x |
| 8 | A Servers button on the toolbar | #795 | 9.5.x |
| Area | Items | Issues |
|---|---|---|
| Periodic codes | DOS/PDOS with Fermi level and gap; CP2K cell optimisation, MD, k-points; CP2K HFX memory; QE bands and phonons | #704, #412, #739, #153 |
| Molecular dynamics | RDFs, RMSD/RMSF, hydrogen bonds; umbrella sampling with WHAM; MD chains through Slurm dependencies | #483, #822, #762, #740, #737 |
| Quantum chemistry | Rigid scans; ORCA relativistic Hamiltonians and EPR; MOPAC COSMO; IRC orbitals and playback | #818, #820, #821, #751, #757 |
| Structure search and ML | CREST QCG with a working xtb; ML potential: vibrations, MD, structure search; docking with AutoDock Vina | #758, #728, #455 |
| Analysis views | Density Profile in electrons per Å; intermolecular-interaction examples | #749, #724 |
| Documentation | Feature tour as PDF and wiki page at each release | #760 |
| Windows | Slow uninstall | #815 |
| Area | Items | Issues |
|---|---|---|
| Workflows | Templates per field (redox potentials, battery voltages), then an editor for the boxes; orbitals and Hessians carried between steps | #341, #181, #763, #690 |
| Results file | Converters for MOPAC, CP2K, QE, GROMACS, NWChem; ECCE-QM writes it itself | #690 |
| Periodic | QE NEB; layer builder; CIF, structures from databases, powder XRD | #182, #357, #358, #586, #587 |
| Bonding analysis | Fragment calculations in the parent basis, overlap populations, OPDOS | #201, #171 |
| ECCE-QM | D3(BJ), range-separated hybrids, CIS/TD-DFT; analytic Hessian for DFT, open shell, solvent | #453, #563, #454, #394 |
| Jobs | Duplicate with Final Orbitals for more codes; one job monitor per machine; ssh keys in Register Machines | #407, #632, #245 |
| Deployment | Windows/macOS clients against a central server on two machines; site configuration from the server; local broker with a remote data server | #761, #192, #246 |
| Look and help | Look; help screenshots; bond visibility; reference manual PDF | #210, #219, #12, #227 |
| Maintenance | TLS follow-ups; ssh transport checklist; NWChem basis names; basis library in server mode; removing the vendored SGI Open Inventor | #236, #204, #118, #119, #166 |
| Item | Issues |
|---|---|
| Results in a browser (for lectures), then ECCE-QM in the browser (WebAssembly) | #249 |
| Jobs submitted and followed by the ECCE server, including centres with two-factor authentication | #208 |
| A standalone MO diagram tool |
Please claim an issue before starting; see Working alongside others.