To test

Last updated: 2026-10-25 21:30. 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
Notes panel in the Calculation Editor	ORCA or Gaussian 16 Geometry with a scan; then remove the basis set	Constraint/scan line, 'Symmetry off' and 'Not ready' in a small white panel above the log, never between the settings; editor not wider; fits at 1366x768	#461	0d42c7c1
Gradient plot in Progress	Organizer: a running or finished ORCA/G16/ECCE-QM optimisation, Progress box	Max and RMS force per step on a log axis, thresholds dashed, ticks as powers of ten with the unit	#530	0d42c7c1
Initial Hessian options	G16 and ORCA editors, Runtype Details for Geometry (and G16 TS)	Calculate / every step / read from checkpoint, recalculate every N; Final Edit shows CalcFC etc. only when chosen	#537	3c29a7d7
Measure toolbar and labels	Builder: measure a distance, an angle and a dihedral (ethane)	Measure toolbar shown, Style hidden; all values readable, none hidden by atoms, bonds or the dihedral plane	#539	680c35cb
IRC Path panel	Open an ECCE-QM IRC and the ORCA IRC examples > IRC Path	Play/step controls; zero at the first point (reactant); no 'Frequencies 0 of 18'; button row not cut off	#452	f181adea
ECCE-QM IRC on a flat TS	Rerun your ts_search-1_point_17-2-1 IRC (more points, e.g. 100)	Path runs to the end (no 3-point path); Progress says why each direction ended	#452	f181adea
Density Map	Ethene HOMO, offset 1.66 and 1.67 A; zoom with the wheel on C 2s; fold the plane controls	Levels change smoothly; grey node lines; zoom resolves the core; status lists the levels; plot readable docked at 768	#532	4b9a88e9
MO Diagram docking	Dock the MO Diagram at the top, open Density Map, then Density Profile; click levels	Diagram stays; map and profile follow the clicked level; Options fold under the diagram; Structure/Properties buttons stay one row	#536	4c2a8e97
Density Profile	Ar or Ne atom: r axis Linear / sqrt r / log r, y Log; HCN line C-N; a pi orbital, then Shift 0.5 A	Distinct colours, every nucleus labelled, AO names (virtuals 's (virtual)'), Whole plot, Margin + and -, More folds	—	cdb93239
Localised orbitals	ECCE-QM editor Theory Details; an O2 triplet and ethene with the box ticked	Box on by default; O2 shows alpha and beta localised sets; MOs table lowest at the bottom, opened at HOMO/LUMO	#533	24e2c0b7
Spin density and atom labels	O2 triplet > MOs > Spin Density; Ne atom MO diagram and MOs table	Two pi* lobes; atom levels named 1s, 2s, 2p; IVO note in the MOs panel for an HF IVO run	—	2d4eee04
ECCE-QM IVO and solvent	ECCE-QM editor: Virtual orbitals Improved (IVO) with HF; Solvent Water with an Energy run, then with Geometry	IVO only for HF (DFT keeps KS virtuals with a note); solvent energy in the output; a warning (not a block) for Geometry	—	83cc1ca8
Example tree	File > Open Example Calculations; a fresh user and an upgraded one	Examples//: Getting Started, Computational/GROMACS, Organic Chemistry, Spectroscopy, General Chemistry; your own calculations kept	—	cc641f34
General Chemistry MD	Examples > General Chemistry > Gases, liquids and solids: ar-gas, he-gas > Speed Distribution; ar-liquid, water, decane > Displacement (MSD); Compare	Maxwell-Boltzmann curves on the histograms; D from the fit; NaCl and ice trajectories play	—	ce49367d
New examples	Spectroscopy > Sulfate coordination: co_en2_cl_oso3; Organic > Conformations: the four scans	Spectra and MOs; Relaxed Scan plots (NMA forward and reverse differ)	#485	4e6e7557
Constraints line per run type	ORCA or Gaussian 16: Builder, mark a distance or angle as Scan, open the Calculation Editor with run type Geometry; then switch to Energy and GeoVib	The scan line is there as soon as the editor opens for Geometry, gone for run types that do not use it, wrapped to the editor's width	#502	169c1982
TS from two calculations, warnings	Transition state from two calculations with a linear reactant and product (e.g. a straight SN2 pair)	One short line per problem, no repeats	#503	169c1982
GROMACS launch messages	GROMACS Dynamics with a setting grompp warns about (e.g. a very short energy interval), Launch	The message names the editor's tab and field, with the .mdp key in brackets	#527	169c1982

Windows

Check	How to test	What to look for	Issue	In build
First start after install	caesium: test MSI in Downloads (branch wip/windows-start); uninstall, install, start from the Start menu with a stopwatch	First-start window within ~2 s; start-up card until the Organizer (extra line after 8 s); Organizer within ~10 s; first Viewer without extra wait after ~4 min	#522, #444	wip/windows-start db55935a