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andy edited this page Oct 12, 2026 · 21 revisions

Work plan

Last updated: 2026-10-13. 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 v8.18.10) receives bug fixes only. Everything else on this page is 9.x work on main.

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 and 8.18.10

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.

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

9.0.1

  • NWChem MP2 and coupled-cluster through TCE (#297).
  • ECCE-QM: dummy atoms and geometry constraints (#309); constraints and dummy atoms easier to use, including the order of picked atoms (#306).
  • Resetting a forgotten password on the user's own data server (#203).
  • Example calculations present from the first start (#302); progress records for MOPAC and other codes (#303); the Builder's element tool (#304); smaller fixes (#296, #308).

9.1.0, in order

  1. The Builder opens with the periodic tools for periodic codes (#300).
  2. MO diagrams with fragment orbitals computed on the fly by ECCE-QM (#301).
  3. Builder panel heights (#293).
  4. GROMACS: periodic molecules (#262), force-field folders (#260), defines, and a first-run walkthrough (#106).
  5. Details dialogs in C++ instead of Python, one code at a time, ORCA first.

Later

  • ssh keys in Register Machines (#245).
  • ECCE-QM: Raman intensities, an analytic Hessian (#248).
  • 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), initial guess from a completed job (#75).
  • 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: see 9.1.0 above.
  • CP2K, after GROMACS (#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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