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To test
andy edited this page Nov 5, 2026
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Last updated: 2026-11-05 08:55 CET. 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 |
|---|---|---|---|---|
| Core orbitals and n in orbital names | File > Open Example Calculations, General Chemistry: open an HF (or water) calculation in the Builder, MO Diagram panel; untick and tick "Show core orbitals"; open the MOs panel | With the box ticked (default for up to 5 atoms) F 1s (O 1s) sits in a band below the axis break marked "core, not to scale"; level labels unchanged (Mulliken symbol, σ/π); the MOs table names orbitals F 1s, F 2s, H(1) 1s | #827 | 1c770779e; 9.4.10 |
| CREST after xTB | Organizer, a molecule: Apply Recipe, Protonation sites (or Conformers); and in a workflow, select a single-point box, New step > CREST | The recipe starts with an xTB Opt box feeding CREST; New step adds an xTB Geometry box between the single point and CREST, with a note why; launching a CREST calculation made by hand from a built structure warns, Launch anyway is the default | #840 | 8d1ac43e9 |
| Workflow auto-run and play buttons | Apply Recipe on a molecule; tick "Run the remaining steps automatically" (recipe dialog or under Launch Ready Steps); launch the first step; also press ▶ on a box | When a step completes, the steps it feeds launch by themselves and the status bar says so; ▶ is green only on a box whose sources are Complete, its tooltip says what it waits for; ▶ launches only that step; with the Organizer closed the chain pauses and continues when the workflow is opened | #736 | e6d9d725a |
| Recipe workflow next step | Apply Recipe on a molecule, launch the first step and let it complete; open the next step | The editor shows formula, atoms, charge and multiplicity, Theory and Runtype set; Save and Launch work; the message area says what to do next; Help > Recipes has the walk-through | #847 | 3222ec087 |
| Surfaces entry | A calculation with orbitals: Properties, Orbitals > Surfaces; choose NCI, then ELF; then MOs | No Surfaces category; the pane is titled Surfaces, its drop-down lists Density ... NCI with settings and a description, no orbital table; MOs lists orbitals only; switching clears the other's surface | #842 | c9f511f73 |
| Thermochemistry labels | A frequency calculation, Properties, Thermochemistry; make the side panel narrow | Row labels H (Hartree), S (J/mol/K), G (Hartree) in full; a narrow panel scrolls the table sideways; all three rows visible | #844 | 2b7bdaad4 |
| Density difference | Two H atoms and H2 (or a water dimer and its two waters) at the same geometry and level; open the complex, Orbitals > Density Map, Difference..., pick the fragments; then Density Profile | The map shows Δρ filled on a blue/red scale centred on zero with its range; the profile one signed curve; fragments that do not match the complex's atoms are refused with a message | #726 | ad9a84b16 |
| Spectrum window | A frequency calculation (e.g. Examples, an ORCA sugar), Vibrational Frequencies, Spectrum...; click a peak | The strip under the plots shows the mode in full (frequency, symmetry, IR/Raman, all contributions); the window has Width, Freq. factor, High on left, Sticks, Reset, Range/Zoom, and Compare..., Remove comparison, Match bands..., Export .csv..., Difference, Experimental...; a comparison drawn from the window also shows in the panel | #846 | 24bf90319 |
| 1 M standard state and log K | Select two calculations with frequencies (e.g. two water molecules on side A with coefficient 2 and a water dimer on side B), Tools > Energy Calculator; tick "1 M standard state (solution)" | Under the table: "1 M standard state: Δn = -1, RT ln(24.47) per species, -7.93 kJ/mol added to ΔG"; the G row's B − A drops by 7.93 kJ/mol, E, E + ZPE and H do not change; the log K line follows ΔG | #835 | ecef4a4b8 |
| ORCA RI choice | New ORCA calculation, DFT B3LYP; Theory Details: RI approximation, choose RIJONX, then None, then RIJCOSX; Final Edit after each Save | The '!' line has RIJONX def2/J, then no RI keyword, then RIJCOSX def2/J; the Auxiliary Basis list is greyed out with None; an ORCA calculation saved in 9.5.0 with Use RIJCOSX ticked opens with RIJCOSX | #834 | e5cf9080f |
| Scan with atoms far apart | An H2 bond scan starting at 4 Å (e.g. 35 steps of −0.1 Å): open it, show the Relaxed Scan panel and the Geometry Trace panel, go to the first point | Both H atoms in view at once without clicking in the viewer | #832 | fc90615db |
| Aufbau view for an atom | File > Open Example Calculations, General Chemistry: open the oxygen atom calculation in the Builder, MO Diagram panel; tick and untick "Energies to scale"; click a box | Boxes 1s ↑↓, 2s ↑↓, 2p ↑↓ ↑ ↑, empty 3s and 3p, the line O: 1s² 2s² 2p⁴; to scale: an eV axis with 1s below a break, the two singly occupied 2p lower than the doubly occupied one; a click shows that orbital in the viewer | #813 | 9.4.8; main d2c3a2cb9 |
| IRC result line | File > Open Example Calculations, Workflows, SN2: look at the IRC box, then select the IRC calculation and look at the Progress box | The box reads TS E −3071.917 Eh; the Progress box reads TS energy … Hartree | #784 | main fafebb9fe |
| Reconnect menus | Select an incomplete calculation (e.g. one whose job was lost), right-click in the tree and in the project table, and open Run Mgmt; repeat for a Completed and a Killed calculation | Reconnect Selected is offered for the incomplete one in all three places, greyed out for Completed and Killed | #689 | main 6fd584e5e |
| Properties list headings | File > Open Example Calculations, Spectroscopy, Carbonyl compounds, ORCA acetaldehyde: open it in the Builder, Properties tab | Geometry Step Plots under a Geometry heading, Vibrational Frequencies under Vibrations, Dipole Moment under Electric properties; Calculation Summary under Summary. A G16 run with only Mulliken charges shows them under Charges | #804 | not yet (main 2eb3aa4f, 9.4.8 ebb08b01) |
| GROMACS launch messages | Any GROMACS study (e.g. File > Open Example Calculations, General Chemistry, an MD study): duplicate its Dynamics task and open the copy in the Calculation Editor. 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 |
| Request lines per queue | (The lines apply to every job launched on that queue; one short job is enough to check.) Register Machines, Kebnekaise, Queues tab: put #SBATCH --constraint=zen4 in Request lines, Update Queue, Save; Launcher on that queue: job script preview; launch a short job |
The line is in the preview and in the submitted script; the job starts on a zen4 node. A Slurm machine without the memory option (KebnekaiseZ4) shows Memory in the Launcher | #624 | 8024cb5a |
| Password windows after a network drop | Several jobs running on a password-login cluster (e.g. Kebnekaise over VPN); disconnect the VPN for a few minutes, reconnect | At most one password window for that cluster, not one per job, none reappearing after Cancel; after Cancel the jobs show waiting for login, and one Run Mgmt > Reconnect brings back exactly one monitor per job | #684 | 93e1c18c; 9.4.5 |
| Recipes | Organizer: new Workflow, Apply Recipe, pick "TS search with IRC", choose a level of theory, OK; then build the reactant in the first box | The boxes and links appear as in the preview; each step, the first one too once its structure is saved, carries the recipe's method and basis set; after the runs, the key-data box at the end shows the reaction and barrier energies | #710 | 712e0703 |
| ORCA MO tables | One ORCA Opt+Freq calculation whose start-up warning says 'property MO ... has N values for M x M; Re-Parse Outputs rewrites it': select it, Run Mgmt > Re-Parse Outputs, then restart the Organizer; then in a terminal: /opt/ecce/bin/ecce-check-props ~/.ECCE-local/users/local (the data folder is the argument; it checks every calculation below it) |
The warning no longer appears for it; its MOs panel computes an orbital; ecce-check-props lists nothing for it | #719 | ea6d3c25 |
| SSH reconnection | Use a calculation running on a machine reached directly by SSH with a password. Select it in the Organizer. Disconnect the network until contact is lost, then restore it. Repeat with "Remember on this computer" checked in the password dialog, where offered. | Monitoring resumes without another password prompt. With "Remember on this computer" checked, the password also survives restarting ECCE. | #777 | bdb2f58b |
| Project checks table | Choose "File" > "Open Example Calculations", select "Getting Started", and click "OK". Right-click its project and choose "Checks Table..."; click a column heading twice, then click "Export CSV..." and save the table. | The table lists calculations with convergence, frequencies, energies and problems. Sorting reverses on the second click, missing values show "-", and the CSV contains the table values. | #615 | 4c5b4165 |
| Folder energy ranking | Use a folder containing calculations of related isomers with the same code, method, basis and solvent. Right-click the folder, choose "Rank...", then click "Export CSV..." and save the table. | Calculations appear in energy order with differences from the lowest energy in kJ/mol and eV. Calculations excluded from comparison have a reason in the flags column. | #703 | 65563587 |
| Supporting information export | Choose "File" > "Open Example Calculations", select "Getting Started", and click "OK". Ctrl-click two finished calculations, choose "File" > "Export" > "Supporting Information...", save the XYZ file, then choose "CSV table" and click "OK". | The XYZ contains both final structures with names, charges, multiplicities and energies. The CSV beside it contains the corresponding values, with "-" where a value is missing. | #625 | 1c7b8c1d |
| Exclusion with reason | Choose "File" > "Open Example Calculations", select "Getting Started", and click "OK". Right-click a calculation, choose "Exclude...", enter a reason, and click "OK". Hover over its row; then right-click it and choose "Include again". | Exclusion draws the calculation in grey with a strike through its name and shows the reason on hover. "Include again" removes the mark and reason. | #617 | b7b42135 |
| Core hours accounting | Use a launch-ready calculation on a queue with a wall time limit. Choose "Tools" > "Launcher...", change "Processors:" and "Wall Time Limit:", then click "Launch". After completion, inspect its Organizer summary and the project's "Checks Table...". For a project total, run ecce-si-export --checks csv --total <project-folder> in a terminal, replacing the placeholder with its path. |
The Launcher updates the booking as cores × wall time. The summary and checks table show booked and used core-hours; the command's total row sums the project values, leaving missing values as "-". | #627 | 70681ba5 |
| Series from structures | Use a template calculation with code, theory, basis, run type and launch settings configured, plus two XYZ structure files. Right-click the template, choose "New Series from This...", select both XYZ files, and accept the file dialog. | The report lists one calculation per structure or explains why creation failed. Each created calculation has the template setup, its own structure and input deck, and state Ready. | #621 | 314677fd |
| Bands and spectra | Choose "File" > "Open Example Calculations", select "Spectroscopy", and click "OK". Open a frequency calculation with "Viewer" > "Properties" > "Vibrational Frequencies". Click "Match bands..." and choose another frequency calculation in its folder. Then use "Compare..." with that calculation, check "Difference", and use "Experimental..." to load a two-column wavenumber/absorbance file. | The band table shows frequencies, overlaps and shifts as B minus A; clicking a row selects its mode. The difference pane shows B minus A around zero, and the experimental spectrum appears as a dashed overlay. | #707 | fab3533d |
| Imaginary mode displacement | Choose "File" > "Open Example Calculations", select "Organic Chemistry", and click "OK". Select a transition-state calculation with an imaginary frequency; click "Viewer", then "Properties" > "Vibrational Frequencies". Select its imaginary mode, click "Displace...", choose "Selected mode" and "Both (two calculations)", keep amplitude 0.10, and click "OK". | Two calculations appear beside the source with opposite displacements along the mode, each with maximum atom movement of 0.10 Å. They retain the setup and use geometry optimisation as the run type. | #618 | 708bf42c |
| Thermochemistry treatment | Choose "File" > "Open Example Calculations", select "Spectroscopy", and click "OK". Select a calculation with frequencies and Gibbs energy, click "Viewer", and choose "Properties" > "Thermochemistry". Change "Treatment:" to "RRHO"; change "Temperature (K):" and press Enter, then change "Standard state:" to "1 M". | The panel recomputes H, S and G for each choice alongside the stored values. The stored values remain unchanged. | #692 | 6861e821 |
| Displacement and RMSD | Use two geometry optimisations in one folder with the same atoms in the same order. Select one, click "Viewer", choose "Properties" > "Geometry Trace", and expand "Displacement". Check "Colour by displacement", then click "Compare with..." and choose the other calculation. | The trace table identifies each atom and element with maximum and RMS displacement. Comparison shows RMSD after rotation and translation, plus each atom's displacement after that fit; the structure colours follow those values. | #701 | 29164281 |
| Spin on atoms | Choose "File" > "Open Example Calculations", select "General Chemistry", and click "OK". Select an open-shell atom calculation with orbital coefficients, click "Viewer", choose "Properties" > "MOs", and select "Spin Density" beside "Compute". Check "Show on structure". | The panel lists spin populations per atom, identifies the atom carrying most spin, and sums spin by element. Atom colours show negative spin as blue, zero as white and positive spin as red. | #616 | bd69cffb |
| Bond length distortion | Choose "File" > "Open Example Calculations", select "Getting Started", and click "OK". Select "water", click "Builder", select its oxygen atom, and choose "Edit" > "Distort Bonds...". Enter 0.10 for one bond and -0.10 for the other, click "OK", then choose "Edit" > "Undo". | One O–H bond grows by 0.10 Å and the other shrinks by 0.10 Å while oxygen stays in place. Undo restores both coordinates in one step. | #619 | a59f5350 |
| Coordinates from calculation | Use two calculations in one folder with the same atom count and element order but different coordinates. Open the destination with "Builder", select the atoms to replace, and choose "Edit" > "Take Coordinates From...". Choose the source calculation and click "OK"; then choose "Edit" > "Undo". | Only the selected atoms take the source calculation's final coordinates, or its input coordinates when no geometry trace exists. Undo restores the destination in one step. | #620 | 1885e4bb |
| Density map planes | Choose "File" > "Open Example Calculations", select "Getting Started", and click "OK". Select "methane", click "Viewer", and choose "Properties" > "Density Map". Choose "Molecular plane" and select each of the three entries in its principal-plane choice. | Each entry reports its RMS distance from the atoms, with the first identified as best fit. Changing the entry updates the density contours and the plane drawn through the molecule. | #659 | 563b54ee |
| Selection by distance | Choose "File" > "Open Example Calculations", select "Getting Started", and click "OK". Select "water", click "Builder", select oxygen, and choose "Edit" > "Select Within Distance...". Set "Distance:" to 1.5, choose "Atoms", uncheck "Keep the original selection", and click "OK". | Both hydrogens become selected and oxygen is excluded from the selection. The selection follows atom-centre distances from the original oxygen selection. | #662 | 91aef4ac |
| Compare forces | Use two calculations with stored EGRADVEC gradients and the same atoms in the same order. Ctrl-click both in the Organizer, choose "Tools" > "Compare Forces...", then click "Copy" and paste into a text editor. | The table shows maximum and RMS force-vector differences for each element and all atoms in eV/Angstrom. The copied text includes the table, available energy difference and any geometry warning. | #776 | e2388dba |
| Workflow canvas layout | Choose "File" > "Open Example Calculations", select "Workflows", and click "OK". Select its workflow, drag the divider between canvas and calculation table, then click the toolbar control whose tooltip is "Change tree orientation". Select another project and return. | Dragging changes the space available to the canvas and table. The flow switches between left-to-right and top-to-bottom, and the height and orientation persist when returning. | #782 | 1f309034 |
| Launch preserves selection | Keep one calculation selected in the Organizer. In a terminal, run ecce-launch <other-calculation-folder> using the path of another launch-ready calculation with launch settings stored. Watch the Organizer during submission and after it finishes. |
The requested calculation launches and its state updates. The Organizer keeps the original tree and table selection and continues showing that calculation's summary. | #781 | 5209846b |
| Start with the cluster unreachable | With calculations running or waiting on a password-login cluster (Kebnekaise), disconnect the VPN, then start ecce
|
The Organizer stays open; at most one password window for that cluster; stderr may say 'could not open the ssh connection ... no answer in time', with no 'trying the built-in client' line; the jobs show waiting for login. After reconnecting the VPN, one Run Mgmt > Reconnect brings the monitors back | #780 | 9ae7218f |
| MD Compare, several runs | File > Open Example Calculations, General Chemistry: open an argon MD calculation, Viewer > Properties > Speed Distribution, Compare..., tick three other argon runs, OK; same in MSD | Four curves in different colours with the runs' names in the legend, in the Organizer's order; Export CSV has a column per run | #678 | ba24bd1c |
| Code bar switch | Open any calculation in the Calculation Editor and click each code button in turn (xtb first) | The editor stays open after every click and the title names the chosen code; the Builder button still opens the Builder | #785 | 8656185f |
| SSH folder on another port | Organizer: Add Server, SSH folder, Port e.g. 2222 for a server whose sshd listens there (or 22 for a normal one); Test connection, Add; open a project in it and launch a short job | Test connection succeeds; the folder's tree works and the job's outputs land in the folder; with port 22 an existing remembered password still works | #789 | 7cddcf7f (not in a package yet) |
| Code icons xTB, CREST, MLP | Organizer: a folder with an xTB, a CREST and an MLP calculation (or New > each kind); look at the tree and the table; open each in the Calculation Editor | xTB shows 'xtb' lettering on purple, CREST three superposed chains on dark violet, MLP 'MLP' on teal, in the tree, the table's Type column and the editor's code bar | #717 | 4771579cd (not in a package yet) |
| Check | How to test | What to look for | Issue | In build |
|---|---|---|---|---|
| Scan playback speed | On caesium (9.4.10): open the Morse_potential relaxed scan, show the Relaxed Scan panel and press Play; also open a calculation's summary | Playback steps quickly with no "Building MO diagram" at each step; both H atoms in view; the summary's tool row has a Viewer button | #838, #832, #826 | 9.4.10 |
| ORCA integration grid | New ORCA calculation, DFT; Theory Details: Integration Grid, choose DefGrid3; Save, then Final Edit (or Verify) | The input's '!' line has DEFGRID3 next to the functional; with Default there is none; closing and reopening the editor keeps DefGrid3 | #644 | 8024634a |
| Hand-edited input kept | Any new calculation: Save; Final Edit, change a line of the input and save it there; then change a setting in the editor and Save | A question 'The input file was changed by hand' with Keep my input (highlighted, Return chooses it), Regenerate and Cancel; Keep leaves your edited line in the input (Final Edit shows it); Regenerate replaces it | #622 | e7cdbcf3 |
| Check | How to test | What to look for | Issue | In build |
|---|---|---|---|---|
| macOS GROMACS examples | Mac with a dmg from 85c44ab5 or later: delete Examples/General_Chemistry, reopen the set, open ar-liquid | Atoms drawn, Geometry Trace and MD analysis present | #630 | 85c44ab5 |