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Last updated: 2026-10-28 11:08 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.
| Check | How to test | What to look for | Issue | In build |
|---|---|---|---|---|
| Argon at four temperatures | Delete Examples/General_Chemistry, File > Open Example Calculations > General Chemistry; Gases, liquids and solids: open ar-slab-40K, then Compare with 100K, 130K, 200K; play each trajectory | 40 K a crystal slab, 100 K a liquid slab with a few atoms in the vapour, 130 K a spread slab with much vapour, 200 K atoms filling the box; MSD flat at 40 K and rising with T | #626 | 93f556f9 |
| Re-Parse finished message | Select two finished calculations, Run Mgmt > Re-Parse Outputs | Message area: 'Re-parsing 2 calculations...', then 'Re-parse finished: 2 done' | #651 | 1d50e778 |
| Register Machines narrower | Tools > Register Machines, Machine tab | No Vendor/Model/Processor row; the window is narrower; saving keeps the machine working | — | 380ea423 |
| CP2K input check, kind labels | 02_HNb2O5_MoTi_edge_NaTi_1x3x1_PBE0-ADMM-D3BJ_opt: Calculation Editor, Final Edit / input check | 295 atoms, no 'Wrong (line 94)'; the kinds line lists Nb_e | — | 4f1f9e5f |
| 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 |
| 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 |
| Return in message boxes | Organizer: File > Exit; in the box 'Do you really want to quit?' press Return without touching the mouse | 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 |
| 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 |
| 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 |
| 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) |
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| Check | How to test | What to look for | Issue | In build |
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