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Work plan
Last updated: 2026-10-23 afternoon (9.4.0 in preparation). This page lists what is being worked on now and Hand checks waiting to be done: To test. 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 v8.18.13)
receives bug fixes only. Everything else on this page is 9.x work on main.
ECCE-QM relaxed scans (#450), transition-state search from one structure with frequencies after (#452, first stage) and the analytic closed-shell RHF Hessian (#394, first stage); TD-DFT options in the ORCA and Gaussian 16 editors, with UV-vis transitions labelled HOMO/LUMO and weighted (#383); transition states from two calculations offered without a switch (#419); a failed job keeps its output, status and progress (#470, #467); MO diagram levels classified by their own overlap population (#458); electron density and orbital contour maps on a plane (#215); the Calculation Editor reports constraints and scans for every run type (#456, #461); the transition-state atom mapping no longer needs a Save (#464), and TS Search warns about end points at another level or a straight path that cannot bend (#468); GROMACS: structures wrapped into the compact cell, Progress plots, ensemble choice, time axis and running average on MD plots (#476, #477, #478, #480); density map fixes and Help pages (#472); Bond button (#462); Select Solvent/Ions and styles on the selection (#479); job start date and seconds (#463).
| What | Who | Branch | Issue |
|---|---|---|---|
| Example calculations shipped already read in | Andy / Claude | wip/448-preparsed-examples | #448 |
| Structure Library: Polyoxometalates folder (computed geometries from published SI, crystal structures, built models; waiting for review) | Andy / Claude | wip/405-pom | #405 |
| Teaching example set: diatomics (ECCE-QM) and QE crystals, with a Quantum ESPRESSO output importer; testing | Andy / Claude | wip/447-qe-import | #447 |
| ECCE-QM IRC (second stage of the transition-state work) | Andy / Claude | wip/452-irc | #452 |
| Patch release 9.3.4: QM plots fitted to the data, Play from the selected step, spectrum legend, Gaussian trace one frame per step, MO basis listed twice, Calc Summary wrap (all on main) | Andy / Claude | main | #495, #498, #497, #490 |
| Spectroscopy and Reactions example sets: ORCA runs (PBE0 for IR+Raman; B3LYP for the reactions) from the converged Kebnekaise geometries | Andy / Claude | — | #485, #449 |
Next, in this order, for 9.4.0: first, from 25 October, mode composition of vibrations by internal coordinates (#486); then example calculations shipped already read in (#448); a standard GROMACS study task chain and a searchable Structure Library (#405); Duplicate with Final Orbitals for Gaussian 16, NWChem and ECCE-QM (#407); teaching example set with density maps of the diatomics (#447) and a Spectroscopy example set (#485); NEB progress in the Progress box (#466); if they go smoothly, ECCE-QM IRC (#452, second stage) and the Reactions example set at B3LYP/def2-TZVP (#449); then the 9.4.0 release.
After 9.4.0: radial distribution functions and coordination numbers (#483); applied electric fields with a Transport analysis for GROMACS, and field options for Quantum ESPRESSO and CP2K (#484); docking with AutoDock Vina as a code, with a Docking panel and hand-off to GROMACS (#455), together with MD rendering: several representations per system, a selection language and colouring schemes, then speed for large systems (#481); guided tours in Help, one short demonstration per discipline (#473); ORCA NEB and NEB-CI run types with the path shown like an IRC (#471); mock-ups of a split viewer, molecule and plot side by side (#469); partial charges as a section of their own in Runtype Details (#465); ECCE-QM dispersion (#453) and excited states (#454).
Middle term: one authenticated connection per compute machine per session, so a user logs in once (#487); code packs, so that a code can be added or removed by installing a folder of files, from GitHub or a zip, from inside ECCE, with Gaussian 16 and the older Gaussian versions provided that way; after docking and the guided tours (#475); Geometry Constraints as a Builder tool panel (#381); the Builder's new periodic table, opt-in until it works with the keyboard (#222).
Claimed, issues filed when started: GROMACS umbrella sampling (windows from the pull trajectory, WHAM); then CP2K — installed basis sets and potentials, CELL_OPT and MD, a first-calculation walk-through, a cluster run.
Please claim an issue before starting; see Working alongside others.
Released: 9.3.2
Bonds are built from atom geometries without bond orders, and Clean reports the orders it assumed; a shorter Build panel with a new periodic-table icon; example calculations in sets, five imported at first start with progress shown; vibration animation without Start and Stop; the Progress box follows relaxed scans point by point; Windows fixes for the spectrum plot, the slider, the Geometry list and the installer pages; Relaxed Scan and IRC playback when the Viewer was open during the run.
Released: 9.3.1
Fixes from testing 9.3.0 — Windows jobs on this computer failed and the client was slow on domain-joined computers; Builder clicks stopped selecting after Save; 74 space groups could not be built — and the features finished since: UV-vis spectra from TD-DFT, IRC paths, ORCA relaxed scans with per-point structures and New calculation from this point, Compare spectra, GROMACS per-chain restraints, box centre and centre-of-mass pulling, and the new Manipulator and Measure icons.
Released: 9.3.0
GROMACS from preparation to dynamics (proteins, MINFF and ClayFF minerals, the run importer, MD Summary, trajectories, boxes drawn as simulated), CP2K as a new code, the Gaussian 16 relaxed scan, ORCA calculations started from a previous job's orbitals, copying values from property panels, the Classic ECCE toolbar icons as scalable images, every plot on one canvas, and fixes from the 9.3 test round. Gaussian 09 is no longer offered for new calculations.
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.
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.
9.4.0, in order
- Gaps for a quantum-chemistry teaching lab: transition states with QST3, IRC checks; the relaxed scan for ORCA.
- Geometry Constraints as a docked Builder panel (#406); starting from a previous job's orbitals for Gaussian 16, NWChem and ECCE-QM, then MOPAC and CP2K (#407); copying from tables (#408); a pass over all help pages (#403).
- 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
- Quantitative fragment analysis: fragment calculations in the parent basis, overlap populations and OPDOS (#201, #171).
- 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 (#394).
- 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).
- Quantum ESPRESSO: valence electron count in the Calculation Editor, bond lengths of added hydrogens (#395).
- 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).