To test

Last updated: 2026-10-27 02:00. 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
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
MO Diagram on a large cluster	nbomat/01_doped_8m_s1_orca_optfreq: Viewer, MO Diagram	Builds without "Not Responding"; the Löwdin step takes seconds, not minutes	#611	deb 9abdd8f5 (10-27 11:20)
Spin density tables, large cluster	nbomat/…/01_MoNb9O28Na_5m_d2_orca_optfreq: MOs panel, Spin Density	Nothing drawn over the tables; heading "Spin population (e)", a Share (%) column, atoms sorted by size of spin; Compute shows a progress dialog with Cancel after a moment	#611	deb 9abdd8f5 (10-27 11:20)
Imaginary modes in red	Any transition state (e.g. Examples/Organic_Chemistry/Reactions/orca-diels_alder_ts): Vibrations	The imaginary mode's whole row is red, also in the composition table	—	deb 9abdd8f5 (10-27 11:20)
Charges panel headings	Any calculation with charges: Mulliken Charges	Third column titled Contribution; Atom column wide enough	—	deb 9abdd8f5 (10-27 11:20)
Compare Energies order	Tools > Compare Energies	Both lists alphabetical (C2 before C10)	#611	deb 9abdd8f5 (10-27 11:20)
Reconnect Selected	Select several running/queued calculations in the project table, right-click	Launch Selected… and Reconnect Selected… are offered; Reconnect Selected lists them with machine and state	#601	deb 9abdd8f5 (10-27 11:20)

Windows

Check	How to test	What to look for	Issue	In build