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andy edited this page Oct 19, 2026 · 69 revisions

Work plan

Last updated: 2026-10-19 (9.2.2). 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.

In progress now (updated 2026-10-19)

What Who Branch Issue
GROMACS trajectory in the Builder (frames capped) Andy / Claude wip/930-xtc #373
GROMACS: Dynamics continues from Equilibrate by default Andy / Claude wip/930-small #374
GROMACS importer for example calculations Andy / Claude — #375
9.3 release Andy wip/930-small —

Please claim an issue before starting; see Working alongside others.

Released: 9.2.2

Under XWayland with NVIDIA, the molecule no longer jumps to an offset position when the MO panel takes focus (#360); property commands no longer re-centre the view; the Builder column keeps its width and the Log pane stays folded.

Released: 9.2.1 and 8.18.12

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).

Released: 8.18.9, 8.18.10 and 8.18.11

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).

Next, in order

Order of work: support for the codes first, then the MO diagram work, then new functionality.

9.3.0: GROMACS from start to finish

  1. 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.
  2. What a minimisation and a dynamics run show: plots and the trajectory (#334, #336).
  3. Initial guess from a completed job (#75).
  4. Quantum ESPRESSO: a full Verify and automatic k-points and cutoff (#349).
  5. A contour map of the electron density in a plane (#215); ECCE-QM basis menu grouped (STO-3G, Pople, Dunning, Karlsruhe) with def2-TZVP.
  6. Windows that fit small screens (#337, #351); no Basis Set box for MOPAC and Quantum ESPRESSO (#348).
  7. Periodic Builder: a layer builder for stacked layers with interlayer ions and water (#357); GROMACS run settings (index groups, position restraints, pressure coupling, extra .mdp lines); fixes from testing, among them a crash when a GROMACS Equilibrate task is selected.
  8. The MO diagram as an explanation of the calculation: an extended Hückel fragment diagram (the textbook model) with the calculation's own orbitals beside it, a line saying how well the two agree, and a ligand-field view for complexes (#301). It stays marked experimental.

9.4.0, in order

  1. Gaps for a quantum-chemistry teaching lab: relaxed scans with an energy plot, transition states with QST3, IRC checks.
  2. 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.
  3. CP2K (#329).

After that

  1. NWChem molecular dynamics run end to end, as a reference for the MD work.
  2. Quantitative fragment analysis: fragment calculations in the parent basis, overlap populations and OPDOS (#201, #171).
  3. New plots throughout (#335).
  4. Workflows: linked computations per field, first redox potentials and battery voltages (#341, #181).
  5. 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).

Alongside, when there is room

  • 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).

Codes planned

  • GROMACS and Quantum ESPRESSO/CP2K: see 9.3.0 and 9.4.0 above (#130).

Under consideration

  • Web (#249): results in a browser (for lectures), then ECCE-QM in the browser (WebAssembly) so small calculations need no installation.
  • Jobs followed by the ECCE server for any machine, including centres with two-factor authentication (#208, options B-E).
  • A standalone MO diagram tool.

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