To test

Last updated: 2026-10-30 11:00 CET. 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
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
ORCA opt not converged	ORCA Opt with a small cycle limit (e.g. %geom MaxIter 3 end in the input), Launch	Ends Unsuccessful; summary reason quotes 'The optimization did not converge'	#614	d1c18d47
Request lines per queue	Register Machines, Kebnekaise, Queues tab: put #SBATCH --constraint=zen4 in Request lines, Update Queue, Save; Launcher on that queue: job script preview; launch a short job	The line is in the preview and in the submitted script; the job starts on a zen4 node. A Slurm machine without the memory option (KebnekaiseZ4) shows Memory in the Launcher	#624	8024cb5a
scancel on the cluster	Launch to Kebnekaise, then scancel the job on the cluster while it is pending	Within a minute or so the calculation shows Killed, reason 'cancelled on …'; Reconnect not needed	#636	ef9daa18
Password windows after a network drop	Several jobs running on a password-login cluster (e.g. Kebnekaise over VPN); disconnect the VPN for a few minutes, reconnect	At most one password window for that cluster, not one per job, none reappearing after Cancel; after Cancel the jobs show waiting for login, and one Run Mgmt > Reconnect brings back exactly one monitor per job	#684	93e1c18c; 9.4.5
Workflow join and scan-point dialogs	File > Open Example Calculations, Workflows: open the SN2 workflow. Ctrl-click g16-reactant, g16-product and g16-scan, then the Gaussian 16 button; also select g16-scan alone and add a step	Join dialog: a role for each source (reactant, product, TS guess), the scan with a point choice (maximum), the line QST3; the new step shows three arrows with their labels in clear space. New-step dialog from the scan: a "Structure of the scan" choice (last / maximum / point)	#674	3d83da3c (not in a package yet)
Reconnect an incomplete job from the right-click menu	A calculation shown as incomplete: right-click it in the tree, and in the project table	Reconnect Selected... is enabled in both menus and reconnects the monitor, as Run Mgmt > Reconnect does	#689	029f5841 (not in a package yet)
macOS GROMACS examples	Mac with a dmg from 85c44ab5 or later: delete Examples/General_Chemistry, reopen the set, open ar-liquid	Atoms drawn, Geometry Trace and MD analysis present	#630	85c44ab5

Windows

Check	How to test	What to look for	Issue	In build
ORCA integration grid	New ORCA calculation, DFT; Theory Details: Integration Grid, choose DefGrid3; Save, then Final Edit (or Verify)	The input's '!' line has DEFGRID3 next to the functional; with Default there is none; closing and reopening the editor keeps DefGrid3	#644	8024634a (not in a package yet)
Hand-edited input kept	Any new calculation: Save; Final Edit, change a line of the input and save it there; then change a setting in the editor and Save	A question 'The input file was changed by hand' with Keep my input (highlighted, Return chooses it), Regenerate and Cancel; Keep leaves your edited line in the input (Final Edit shows it); Regenerate replaces it	#622	e7cdbcf3 (not in a package yet)

macOS

Check	How to test	What to look for	Issue	In build