To test

Last updated: 2026-10-28 09:32 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
Re-Parse Outputs	Select a finished CP2K calculation (e.g. a 2023 optimisation from Kebnekaise), right-click > Re-Parse Outputs; then select several finished calculations and Run Mgmt > Re-Parse Outputs	No login asked; the Progress box and properties come back (CP2K 2023 steps shown); state, Start/Comp. Date and the reason unchanged; Outputs lists each file once. A running or GROMACS calculation is skipped with its reason	#651	ccfa8c66
Launch Selected, Organizer free	Select several calculations, Run Mgmt > Launch Selected, Launch; while it submits, click around the Organizer, then press Stop in the progress window	The Organizer stays usable during the batch; Stop ends it after the current calculation; the result list names what was launched and what not	#640	test deb 265724cd only (not on main)
Density Map, diatomic	Viewer of any diatomic (e.g. H2, CO, N2 from General Chemistry): Density Map	Plane starts on Molecular plane (through the bond axis), not This view; a single atom still starts on This view	—	b655ccef
Launch Info rows	Viewer or Organizer summary of a Kebnekaise calculation, running and finished	Two columns; a Job ID row; Cost in CPU-h ('so far' while running); empty rows not shown; Left found	#648	3129d240
CP2K OT inner limit	New CP2K calculation, Theory: untick and tick OT	The inner SCF limit switches between 100 (diagonalisation) and 30 (OT) while it holds the default; a value you typed stays	#590	ceba2dc8
Custom solvent	ORCA (CPCM) and Gaussian 16: solvation, Custom solvent with a dielectric constant and refractive index; Save, Final Edit; run a short job	The input holds the eps/refrac values (Gaussian: one Eps block, no 'Must specify Eps' error); the job runs	#642	30dbbbaf
Dipole arrow, CO	General Chemistry > Molecular orbitals of diatomics > CO: Viewer, Properties > Dipole Moment	The arrow runs from C to O inside the molecule (not out of O); corner text 'Dipole moment μ = 0.06 D (ESP charges point the other way)'; HF, H2O etc. unchanged	#653	4f0dbe36 (not in the 09:19 test debs)
Comp. Date after Reconnect	A Kebnekaise job that has finished: Run Mgmt > Reconnect Job Monitoring, wait until it ends again	Comp. Date (and Cost) keep the time the job ended, not the time of the Reconnect	#650	3ed7d60f
Out of memory / time limit	Kebnekaise: an ORCA job with too little memory per core (or a wall time of a few minutes for a long job); or Reconnect the OOM Opt+Freq from 10-28	The calculation ends Incomplete, not System Error; the reason starts 'Out of memory: the scheduler killed the job (OUT_OF_MEMORY)' (or 'Wall time reached') and quotes slurm.err's slurmstepd line	#649	3ed7d60f
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	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 | | Density Map zoom | Viewer, any calculation with orbitals (e.g. a larger ORCA run): Density Map, scroll the mouse wheel over the map several times quickly, then stop | No 'Evaluating...' dialog; while scrolling the line under the map says 'Coarse grid while zooming'; shortly after you stop the map sharpens, with 'Full grid: N %' in that line on a large molecule | #645 | b8de276b (not in a package yet) | | 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