To test

Last updated: 2026-10-27 22:55 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
Allocation profiles	Register Machines, KebnekaiseX, Machine tab: Allocation profiles, Add (e.g. Project with the hpc2n2026-351 account), Edit, Delete; then the Launcher	The list shows Default first (editable, not deletable); the Launcher shows a Profile choice only with more than one profile, and its fields fill from the chosen one	#541	db3fd002
Allocation left	Organizer: select a running Kebnekaise calculation (with the ssh connection open)	Under Comp. Date: Allocation: and Left: … (checked hh:mm); also for jobs launched before today (account from the profile)	#613	db3fd002
Ar drawn, water whole	Delete Examples/General_Chemistry, File > Open Example Calculations > General Chemistry, wait for the import to finish; open ar-gas, then water-spce	Argon atoms visible (pale, white); water molecules whole, no bonds across the box	#560	deb 128310c8 (10-27 13:35)
Queued job: updated	Launch a job that waits in the Kebnekaise queue (or Reconnect a queued one with this build); select it in the Organizer	The Progress box shows 'Queued since …', the job id and 'updated n s ago', which goes back to a few seconds about once a minute	#606	1678bf87
Hessian assembly line	ORCA Opt+Freq with analytic frequencies; watch the Progress box while it assembles the Hessian	'analytic Hessian, n of n perturbations · assembling the Hessian', nothing after it	—	7b90f6b8
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
Remote Browse	Register Machines, a remote machine (e.g. NerdEgg), Codes tab: Browse next to a program path	A chooser lists that machine's folders (Up, path box, double-click a folder to enter, a file to choose); the chosen path lands in the Program box. On localhost Browse still opens the normal file dialog	—	c359e84a
Return in message boxes	File > Exit (Quit ECCE dialog), press Return	Return quits (the highlighted button), it does not cancel	#634	4166259a
Launch Selected, new machine	With the Organizer open, register a new machine in Register Machines; select calculations, File > Launch Selected, Launch on the new machine	No 'not registered here'; the calculations are planned for it	#588	28a01239
CP2K 2023 optimisation progress	Select a running (or Reconnect a) CP2K 2023 geometry optimisation, e.g. nbomat/03_SOMS_…_opt	The Progress box shows the optimisation step, energy, max/RMS gradient and step against their limits, with the force plot	—	ed799a93
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
Summary after the allocation answer	Viewer of a Kebnekaise calculation (Allocation shown), wait a few seconds for 'Left'	Labels stay on the left, values on the right; the long Run Directory wraps, the panel keeps its width	—	f2add281
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
Launch on another machine	Select several calculations set up for Kebnekaise, Run Mgmt > Launch Selected, Launch on: radium	Changed column lists queue/cores/time changes; after Launch the calculations show radium as their machine	—	bfaa93cb
Frequency counts	Any ORCA, Gaussian 16, NWChem or MOPAC Opt+Freq that finished	Progress box / summary: 'n real, m imaginary'; next to converged, the imaginary count, red when not 0 for a minimum	#611	2fe4ca58
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
Density Profile pick on a cluster	01_Nb10O28Li_5m_s1_orca_optfreq: Density Profile, click one atom, then a second	No freeze: the first click sets the line's first atom, the second draws the line	#629	deb 128310c8 (10-27 13:35)
Density Profile pick on an atom	Any single atom or diatomic (e.g. General Chemistry atoms): Density Profile, click an atom	Opens the profile around that atom, as before	#629	deb 128310c8 (10-27 13:35)

Windows

Check	How to test	What to look for	Issue	In build

macOS

Check	How to test	What to look for	Issue	In build