To test

Last updated: 2026-10-27 02:00. Hand checks waiting for a person at the screen. An item is added when a fix is merged and removed when it has been checked; anything that fails goes back to its issue. "In build" is the first commit that contains the fix: the package you test must be that build or later.

How to help: anyone can take an item. Install the build named (packages from the latest CI run on main, or build as in GETTING_STARTED.md), follow "How to test", and comment on the linked issue: what you did, what you saw, operating system and version, and a screenshot if something looks wrong.

Linux, on main

Check	How to test	What to look for	Issue	In build
Vibrations: Freq. factor	Open any calculation with frequencies, Vibrations, change the Freq. factor to 0,96 (comma), close the Viewer, open it again	The field reads 0.96 after the first entry; after reopening it is back at 1; with 0.96 the line under the spectrum shows both values (… cm⁻¹ (scaled …))	#604	v9.4.1
Spin density as tables	An open-shell calculation (e.g. General Chemistry O2), MOs panel, Spin Density	A wrapped note, a SOMO table and a spin population table; nothing runs off the right edge; Compute shows a surface without moving the slider	#608	v9.4.1
Orbitals follow the scan point	A new ECCE-QM relaxed scan (run it in 9.4.1), Relaxed Scan panel open; open MOs, MO Diagram, Density Map and Density Profile; click point 1 and the last point	Each panel says which point it shows and its orbitals change with the point	#549	v9.4.1
ORCA dispersion	ORCA Theory Details: Dispersion D3BJ; Verify; then reopen an older calculation whose functional reads "PBE0 D3BJ" and save it	D3BJ on the ! line; the older calculation shows PBE0 with Dispersion D3BJ and keeps it after saving	#593	v9.4.1
Frequency stage in Progress	Run an ORCA Opt+Freq with an analytic Hessian (e.g. B3LYP/def2-SVP water) and watch the Progress box after the optimisation converges	A Frequencies stage with "analytic Hessian, k of N perturbations" before the job ends	#600	v9.4.1
Compare Energies	Organizer: select two calculations, Tools > Compare Energies	Both energies and the difference in Hartree, kJ/mol, kcal/mol, eV; a note when code, method or basis differ	#573	v9.4.1
GROMACS launch messages	GROMACS Dynamics: Dynamics tab, constant pressure on, pressure relaxation time 0.5 ps; Run settings, barostat interval 100; time step 2 fs (the default). Launch	The launch check stops on grompp's warning; the message says 'Dynamics tab, pressure relaxation time (tau-p)' and 'Run settings, barostat interval (nstpcouple)' instead of bare .mdp keys, and suggests a larger relaxation time	#527	169c1982
Progress box: queued job	Launch a calculation to a Slurm machine while the queue is busy (e.g. Kebnekaise); select it in the Organizer while it is Submitted	A Progress box with "Queued since hh:mm (n min ago)" and "Job id …"; nothing about steps or SCF	#606	deb e6ab2c52 (10-27 08:19)
One login after a dropped connection	Launch two or three jobs to Kebnekaise; disconnect the VPN for 3 minutes, reconnect it	One password dialog for all jobs (per ECCE session), not one per job; Cancel instead: the jobs show Waiting, Reconnect asks once	#599	deb e6ab2c52 (10-27 08:19)
Queue error file in Outputs	Launch a job to Kebnekaise that fails (e.g. ORCA with a misspelt keyword)	slurm.err is listed in Outputs; the failure reason ends with "(see slurm.err in Outputs: …)"	#594	deb e6ab2c52 (10-27 08:19)

Windows

Check	How to test	What to look for	Issue	In build