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Work plan
Last updated: 2026-10-16 (9.2.1). This page lists what is being worked on now and the order of what comes next. It is updated as items are finished or the order changes; 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 v8.18.12)
receives bug fixes only. Everything else on this page is 9.x work on main.
The Viewer no longer crashes opening the MOs of larger calculations (ECCE-QM above about 120 basis functions, ORCA above about 245 orbitals): parsed results longer than 2048 bytes per line were cut when stored. def2 basis sets are named correctly for ECCE-QM (9.2.1 only).
Released: 9.2.0
Quantum ESPRESSO molecular dynamics, DFT+U and dispersion, and a help page on choosing its settings (#329); GROMACS .gro files with their box as the cell, and periodic molecules (#262); metal–π bonds (#325); Builder icons and a periodic-table button (#323); Register Machines checks that a program is the code (#318); the final energy in the Progress box (#352); Builder panes (#328); Wayland fixes (#311, #339); on macOS each tool is its own application with the ECCE icon, thumbnails save, and Downloads can be opened (#344, #354).
Released: 9.1.0
ECCE-QM static polarisabilities and Raman activities with depolarisation ratios, five more basis sets and frequency points computed side by side (#248); the Builder opens Quantum ESPRESSO calculations with the Periodic Builder (#300); resizable Builder tool panes (#293); a start-up splash, message boxes in the desktop's style and Help › Report a Problem; example thumbnails; fixes from the 9.0.1 test round, among them vibration arrows (#312), typing on Wayland (#311) and the macOS icon (#316).
Released: 9.0.1
NWChem MP2 and coupled-cluster again, open-shell CC through TCE (#297); geometry constraints defined in the Builder with an atom-order check, dummy atoms attached at an open site or placed from a selection (#306); ECCE-QM optimises with dummy atoms and constraints (#309); password reset on the user's own data server (#203); example calculations from the first start (#302); MOPAC progress (#303); the element selector (#304); fixes #296, #308.
Released: 9.0.0
The first release of the 9 series. Partial charges from every scheme the codes provide, for ORCA, Gaussian 16 (with AIM and NBO 6/7), ECCE-QM (Löwdin, CHELPG, Merz–Kollman), NWChem and MOPAC (#272); ECCE-QM 2–3.4 times faster for DFT; example calculations (File › Open Example Calculations); a Ligands folder in the Structure Library; dummy atoms (#298); Progress plots kept after a job and built for older calculations (#284); Preferences › Advanced (#307); account creation on the user's own data server (#203); many fixes from the release test on Linux and Windows.
Released: 9.0.0-beta.2
ECCE-QM geometry optimisation, frequencies, IR intensities and thermochemistry (#248); job progress in the Organizer for ECCE-QM, ORCA, Gaussian, NWChem, MOPAC, Quantum ESPRESSO and GROMACS, including jobs out of contact (#284); thermochemistry and solvation terms for Gaussian and NWChem (#176); grouped Energies panel (#283); Jmol element colours, smoother atoms and new icons (#210); MO diagram fixes and more character tables (#132); Windows fixes for the Builder, focus, redrawing and the installer (#254–#257).
Security fix backported from 9.0: with password login to a compute machine, the job monitor could send that password to the data server, and such jobs were not monitored (#204, #138). 8.18.10: after Symmetry > Find, the Calculation Editor no longer shows too many atoms and electrons.
8.18.11: NWChem MP2 and coupled-cluster inputs, which 8.x had not generated since 8.12.0; constraints with a fixed atom; vibrations on NWChem's geometry; ORCA and NWChem imports; an Organizer crash on a second close; green-tinted atoms.
Released: 9.0.0-alpha.9
Bug fixes for alpha.8: Windows user names with a space (#247); saving input from Windows to a data server; TLS server chosen at first start; Symmetry > Find showed extra atoms in the Calculation Editor (also in 8.x); the first-start question on Linux; "Use this computer instead…" in the login window; the MO diagram is built only when it is opened.
Released: 9.0.0-alpha.8
The latest preview, released to collect bug reports from the new clients. The release notes have the details; the previous preview was 9.0.0-alpha.7.
- Windows client (#133): a per-user MSI installer and a zip, with Perl, Python and wxPython included; MOPAC, ORCA and ECCE-QM jobs checked end to end on a Windows 10 PC.
- ECCE-QM: a built-in Hartree–Fock/DFT engine (RHF/UHF/ROHF; SVWN, PBE, B3LYP, PBE0; five basis sets), energies within 2e-6 Eh of ORCA; input checks in Verify and a help page for its files.
- First start asks "Store data on this computer" or "Connect to a server" on every platform (#240).
- macOS: Python and wxPython inside ECCE.app; Retina viewer, Terminal and relocation fixes; jobs checked end to end on macOS 10.15.
- Builder: property displays follow the open panel, with a "Show in viewer" switch; Teaching > Diatomics structures; calmer element buttons; new tool icons drawn as push buttons.
- GROMACS MD studies, experimental (#106).
- Fixes: Quantum ESPRESSO periodic builder and job status; ORCA MOs with a spherical basis; vibration panel crash (#244); clipped controls on small screens; Ball and Stick default and 3 px wireframe (#227).
Order of work: support for the codes first, then the MO diagram work, then new functionality.
9.3.0: GROMACS from start to finish
- Preparing a system inside ECCE: proteins with GROMACS's own force fields (
pdb2gmx), then minerals with MINFF (#241), then small molecules with AmberTools. Topologies made elsewhere remain supported. - What a minimisation and a dynamics run show: plots and the trajectory (#334, #336).
- Initial guess from a completed job (#75).
- Quantum ESPRESSO: a full Verify and automatic k-points and cutoff (#349).
- A contour map of the electron density in a plane (#215); ECCE-QM basis menu grouped (STO-3G, Pople, Dunning, Karlsruhe) with def2-TZVP.
- Windows that fit small screens (#337, #351); no Basis Set box for MOPAC and Quantum ESPRESSO (#348).
9.4.0, in order
- Gaps for a quantum-chemistry teaching lab: relaxed scans with an energy plot, transition states with QST3, IRC checks.
- Quantum ESPRESSO for battery work: magnetic moments and Löwdin charges, NEB barriers (#182), DOS/PDOS and band structures, then phonons (#153); the multi-step jobs these need.
- CP2K (#329).
After that
- NWChem molecular dynamics run end to end, as a reference for the MD work.
- MO diagrams with fragment orbitals (#201, #301).
- New plots throughout (#335).
- Workflows: linked computations per field, first redox potentials and battery voltages (#341, #181).
- ECCE-QM implicit solvation (#317); Details dialogs in C++.
Later
- ssh keys in Register Machines (#245).
- ECCE-QM: an analytic Hessian.
- Windows and macOS clients against a central server: a real two-machine test.
- Site configuration from the server (#192); local broker with a remote data server (#246).
- Look (#210); help screenshots (#219, #12); a reference manual as a PDF with each release.
- Vibrational spectra (#173), contour maps (#215).
- TLS follow-ups (#236), the ssh transport checklist (#204), NWChem basis names (#118), the basis library in server mode (#119), removing the vendored SGI Open Inventor (#166).
- macOS (#133): use of the apps on real Macs, including older hardware.
- Quantum ESPRESSO: energy plot of the geometry trace, valence electron count in the Calculation Editor, bond lengths of added hydrogens.
- Bond visibility (#227), together with the look of the program (#210).
- GROMACS and Quantum ESPRESSO/CP2K: see 9.3.0 and 9.4.0 above (#130).