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andy edited this page Oct 23, 2026
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Last updated: 2026-10-23 evening. 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. The build under test is named in each section.
How to help: anyone can take an item. Build or install the version named in the section (packages from the
latest CI run on main, or build as in GETTING_STARTED.md),
try the check, and comment on the linked issue: what you did, what you saw, operating system and version, and a
screenshot if something looks wrong. Items are taken off this page once someone has reported them as working.
| Check | What to look for | Issue |
|---|---|---|
| Copy numbers | Organizer and Calculation Summary values (e.g. final energy) can be selected with the mouse and copied; table cells open a read-only field on double-click | #408 |
| Builder box selection | Dragging from empty space draws a box and selects; atoms move only when the drag starts on a selected atom | #433 |
| Builder zoom | After Add H or new atoms outside the view, the view zooms out to show them | #409 |
| Builder bonds | No bond-order choice while building; the atom geometry decides the bonds | #439 |
| Bond button | New Bond button on the Builder toolbar bonds two selected atoms | #462 |
| Launcher cores | Launcher on "this computer" offers the machine's real core count | #436 |
| Failed job | A job that fails keeps its output file, status and the progress it had shown | #470, #467 |
| Job times | Start and end times show seconds | #463 |
| Constraints in the Calculation Editor | Geometry constraints are listed for every run type; a Geometry run with scan constraints says it is a relaxed scan | #456, #461 |
| TS from two calculations | Show mapping works without a Save first; a warning when reactant/product were optimised at another level | #464, #468 |
| ECCE-QM TS search | TS search from one structure, frequencies after, one imaginary mode | #452 |
| UV-vis | TD-DFT options in the ORCA and Gaussian 16 editors; spectrum plotted, transitions labelled HOMO/LUMO | #383 |
| Density map | Density / orbital contour map on a plane: layout, plane choice, plane shown in the viewer; Help page | #215, #472 |
| MO diagram labels | Ethane (CH3 + CH3): construction labels left, symmetry labels right, lines weighted by share, bond effect in the hover | #458 |
| GROMACS box | After Optimize, atoms drawn inside a dodecahedral box | #476 |
| GROMACS progress | Progress box plots during minimisation and dynamics | #477 |
| GROMACS ensemble | Dynamics: NVE / NVT / NPT choice is easy to find | #478 |
| GROMACS MD plots | Geometry Trace / Step plots in the new style, x axis in time, running average | #480 |
| GROMACS groups | COM groups: a clear message in the window, input generation does not stop silently | #482 |
| Password asked once | Submit two jobs to a password-only cluster in one session: the second Launcher has the password filled in (local mode) | #487 |
| Launch Selected | Select several Ready calculations, Run Mgmt > Launch Selected: one summary table, one Launch, progress, results | #492 |
| Gaussian 16 with CPCM, larger molecule | A running optimisation shows its Geometry Trace growing; frequencies stored at the end | #491 |
| Machine Browser, Slurm | Machine Status runs sinfo for the machine's queue (no '##queue##') | — |
| QM step plots | Geometry Trace: energy relative to step 1 in kJ/mol, final energy in the title, whole-number steps; Step plots: Energy change on log scale; zoom out with the wheel stops at the data, pan stays inside | #495 |
| Play from a selected step | Geometry Trace: click a point, press Play: animation continues from that step | #496 |
| Spectrum legend | Vibrations, Compare with a second calc: names do not run under the IR/Raman switch; long names end in … with tooltip | #493 |
| Gaussian trace, one frame per step | Reconnect a G16 optimisation: number of trace points = number of steps; clicking point n shows step n | #498 |
| MOs of the Kebnekaise calcs | Open an MO of B04 (TS): it draws (no 246/492 basis-function message) | #497 |
| Calc Summary wrap | Narrow the Builder side panel: Run Directory wraps; select + copy gives the whole path | #490 |
| NEB progress (ORCA NEB-TS) | During an ORCA NEB-TS run the Progress box shows an NEB stage: iteration, highest-image energy, forces against their limits, plot | #466 |
| Duplicate with Final Orbitals, ECCE-QM | Run an ECCE-QM energy, then Duplicate with Final Orbitals: the copy converges in about 2 SCF iterations; with another basis set the Calculation Editor warns | #407 |
| Duplicate with Final Orbitals, NWChem | Run an NWChem SCF or DFT job, then Duplicate with Final Orbitals: the copy reads guess.movecsin and converges in a few iterations; with another basis set the Calculation Editor warns | #407 |
| Duplicate with Final Orbitals, Gaussian 16 | Run a G16 job, then Duplicate with Final Orbitals: the copy's input has %OldChk and Guess=Read, and its SCF needs only a few cycles; also with a remote machine | #407 |
| Selection styles | Select Solvent/Ions works on a GROMACS system; a style after Select Molecule changes only the selection | #479 |
| Check | What to look for | Issue |
|---|---|---|
Polyoxometalates library (branch wip/405-pom) |
Builder → Structure Library → Polyoxometalates: each entry opens, looks like the named ion, bonds sensible; the list of missing species is on the issue | #405 |
| Check | What to look for | Issue |
|---|---|---|
| Vibrations spectrum (Windows 11) | Spectrum shows one curve; peaks can be picked at once | #445 |
| Check | What to look for | Issue |
|---|---|---|
| Gaussian 16 Cartesian optimisation | Theory 'Use Cartesian Coordinates' gives Opt=(Cartesian) in the route (seen in the input) and the job converges |
#488 |
| Check | What to look for | Issue |
|---|---|---|
| Install from scratch | RHEL 9, Ubuntu 24.04, Debian trixie: client, server, each deployment mode | #193 |