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To test
andy edited this page Oct 25, 2026
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Last updated: 2026-10-25 morning. 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 |
|---|---|---|---|---|
| Units and names | Builder: measure a distance and an angle on any molecule; open a calculation with Löwdin charges (ECCE-QM, Theory Details: Löwdin) and its Properties list; a Geometry Trace or Relaxed Scan plot | Labels read "1.090 Å" and "104.52°"; "Löwdin" and "Å" display correctly everywhere (no "A", "Angstrom", "Loewdin") | #539 | 2e400d39 |
| IRC Path panel | Open an ECCE-QM IRC calculation (e.g. your ts_search-1_point_17-2-1) > IRC Path; click a plot point, then switch to Table and click a row | Each point/row shows its structure; the status line names the point; Graph/Table switches | #452 | 5996e01a |
| Relaxed Scan only for scans | Open a plain Gaussian 16 optimisation finished after this build | No "Relaxed Scan" in the Geometry group (older calculations keep the entry until reparsed) | — | bb66ca59 |
| MOs table (localised orbitals) | Open the ECCE-QM ethene example > MOs; look at the table in MO and in Localised MO mode, at your normal window size | MO 1..N top to bottom; 'Main atoms' column (MO) and Bond type / Atoms / Hybrids (localised); one-line header; nothing overlaps | #533 | d4e6e450 |
| ORCA IRC examples | File > Open Example Calculations > Organic Chemistry: open sn2_irc and diels_alder_irc > IRC Path; click points and rows | Each point shows its structure (29 and 72 points) | #535 | 8f442f2c |
| Docked panels on a small screen | Builder at about 1366x768 (or a small window): open MOs, then Density Map, docked | The table shows several rows; the density map plot is readable; nothing overlaps | #510 | b6686582 |
| Density Map levels | Density Map of the ethene HOMO with the plane moved 1.8 Å above the molecule (Offset) | Contours drawn, legend says levels are scaled to the plane's maximum | #532 | b6686582 |
| MO Diagram text | Open an MO Diagram; untick 'Describe clicked level'; look at the right-hand labels | Description hides; labels do not overprint | #536 | b6686582 |
| Spectroscopy set | File > Open Example Calculations > Spectroscopy; open several (sulfates, a carbonyl, a sugar) > Vibrations, MOs; read the notes | 18 calculations; IR/Raman spectra and MOs for each; notes correct and worth showing | #485 | a7ee8f87 |
| Density Profile | Open an atom calculation (e.g. the ECCE-QM examples, or any atom) and H2/N2 > Density Profile; switch Along a line / Around an atom, the quantity (density, ψ², ψ; radial distribution) and Total + all occupied | Curves look like the textbook pictures (1s/2s/2p shells; bonding build-up, antibonding node); y axis names the quantity; status line in plain words; nothing overlaps | — | 773b1a3a |
| Polyoxometalates | Builder > Structure Library > Polyoxometalates; open several entries | Each looks like the named ion, bonds sensible | #405 | 4b3dbceb |
| 3D viewer labels (PR #538) | Any measurement in the viewer, zoomed in and out | Labels in the larger 9x15 font, evenly spaced, readable | — | 98221984 |