Skip to content

Work plan

Jump to bottom
andy edited this page Oct 7, 2026 · 11 revisions

Work plan

Last updated: 2026-10-07. 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 v8.18.8) receives bug fixes only. Everything else on this page is 9.x work on main.

Released: 8.18.7 and 8.18.8

Bug fixes backported from 9.0.

  • 8.18.7: MD Prepare no longer shows garbage characters in the Orient panel and the toolbox labels.
  • 8.18.8: ORCA input with an explicitly written, generally contracted basis set (cc-pV*Z, ANO) kept only the first contraction of each shell and gave wrong energies (#239). Such calculations should be rerun.

Released: 9.0.0-alpha.7

The latest preview. The release notes have the details; the previous preview was 9.0.0-alpha.6.

  • Builder: opening a structure file no longer crashes in the default panel layout (#238).
  • Viewer on remote X servers with the Fedora and RHEL packages no longer crashes (#237).
  • ORCA explicit basis sets fixed as in 8.18.8 (#239).
  • More basis sets by name (#118, #154): ORCA keywords for 82 sets and Gaussian 16 keywords for 67, each checked by running the program; 13 Gaussian sets added to the library.
  • Windows fit small screens (#189): windows and dialogs taller than the screen scroll, with their buttons visible.
  • Normal-mode arrows start on the drawn atom and have a fixed thickness (#228).
  • Orbital surfaces are built once, at the requested cutoff (#226).
  • MOs table opens on the HOMO; composition of an orbital by atom and shell, and ecce-mocomp on the command line (#161).
  • Help menus open the built-in help at the application's chapter (#219).
  • Encrypted connections to a central server (#236, optional): HTTPS for the data server and TLS for the broker, with a pinned certificate or one from a certificate authority; off by default.
  • macOS: first packages (#133): ECCE.app in a .dmg for Apple silicon (macOS 11 and later) and Intel (macOS 10.15 and later), tested by the CI start test; not yet used by a person on a Mac.
  • Fixes: numbers read and written with a decimal point in every locale; a message window when a session cannot start; incomplete last blocks of a stopped job's output are skipped (#107); two crashes in geometry-trace playback (#217); less work per frame in Ball and Stick (#224); Fedora 44 data server start.
  • Tests: per-run state for every suite (#220); a container test of the central-server deployment with two client accounts, TLS and the systemd broker (#213); package installs on Debian 13, Ubuntu 24.04, Rocky 9 and Fedora 44 in containers (#193).

On main since 9.0.0-alpha.7

  • Job output cut off part-way (#107, part B): every parser test fixture is replayed cut off at each block through the real job monitor; the parsers this found are fixed.
  • Help (#219, #12): 18 of the 23 [TO CHECK] notes resolved against the code; the Machines chapter follows the tabbed Register Machines window.

Next, in order

# Item
1 Windows native client (#133): finish the native build on branch wip/133-windows, merge it to main, then the first package. Perl and Python are bundled at first. A first start asks whether to work on this computer or connect to a server, instead of changing the default mode (#240).
2 Review of finished work: plots in the style of the vibrational spectrum viewer; the login dialog layout (#210); the MO diagram's central-atom placement for Hückel-fed diagrams (#140); the audit of clipped controls.
3 Help screenshots (#219).
4 Site configuration from the server (#192): design done, decisions pending.
5 Help notes (#219, #12): the remaining [TO CHECK] notes; then the tutorial issue #12 is closed.
6 Create account in the login dialog (#203) when it runs as the data server's owner; hidden on central-server clients.
7 Vibrational spectra (#173): Raman activity converted to relative intensity, CSV and image export of the spectrum, depolarisation ratios in the table.
8 Contour maps of density, spin density and MOs in a plane (#215).
10 Initial guess from a completed job's MOs (#75), NWChem first.
11 TLS follow-ups (#236): local help pages in server mode (no browser certificate warning), TLS for the shared system broker, test of the installed packages with TLS.
12 ssh transport (#204): check the listed items against main and record what is done and open.
13 NWChem basis names (#118): energy check of the excluded families (aug-*, d-aug-*, IGLO-II).
15 CI GUI test job (#127): find why the X server stops answering in CI.
16 Removing the vendored SGI Open Inventor (#166): Coin3D has been the default since 9.0.0-alpha.4.
17 Basis library in server mode (#119): serve it from the install tree if the data server only reads it.

Alongside, when there is room

  • macOS (#133): use of the apps on real Macs, including older hardware.
  • Bond visibility (#227), together with the look of the program (#210).

Codes planned

  • GROMACS (#106): the MD workflow, a Force Field Tool (#242) and the MINFF force field (#241).
  • CP2K (#130).

Under consideration

  • Jobs followed by the ECCE server for any machine, including centres with two-factor authentication (#208, options B-E).
  • A standalone MO diagram tool.

Clone this wiki locally