To test

Last updated: 2026-10-24 afternoon. Hand checks waiting for a person at the screen. An item is added when a fix is merged (the issue is closed by the fix commit) 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.

Linux, on main (74adbbc6 and later)

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
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
GROMACS groups	Rerun Dynamics with Centre of mass removal groups = Defined groups and no groups, Save: the .mdp starts with the "; Note: ... System is used" line	#482
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
Gaussian trace, one frame per step	Reconnect a G16 optimisation: number of trace points = number of steps; clicking point n shows step n	#498
Allocation in the Machine Browser	Machine settings > Kebnekaise > Connection: Allocation command = projinfo, Save; Machine Browser > Kebnekaise > Allocation shows projinfo's output	#494
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
Failed submit reason	A failed submit (e.g. wrong run directory) leaves the reason in the Organizer status line of the Ready calculation; a good relaunch clears it	#516
MD averages	GROMACS dynamics: Progress box and summary show average ± SD (minimisation: last value)	#517
Dynamics tab	Ensemble row and hint on their own lines, no overlap with Data Collection Steps	#515

Branches waiting for review (test packages on request)

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

Windows / macOS (checked on the maintainers' test machines)

Check	What to look for	Issue
Vibrations spectrum (Windows 11; maintainer test bed, not for the Linux deb)	Spectrum shows one curve; peaks can be picked at once	#445

Clusters

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

Installs

Check	What to look for	Issue
Install from scratch	RHEL 9, Ubuntu 24.04, Debian trixie: client, server, each deployment mode	#193