ECCE 9.4.2

ECCE 9.4.2. Please report problems as issues.

Platforms. Linux (Debian 13; Ubuntu 24.04, RHEL/Rocky 9 and Fedora packages are built on those systems but not tested). Windows 10 and 11. macOS, Apple silicon and Intel: experimental.

Fixes

• A run that stops without converging ends Unsuccessful, not Complete (#614): an ORCA or MOPAC optimisation at its cycle limit, a CP2K or Quantum ESPRESSO SCF or optimisation that did not converge, and ECCE-QM. The calculation summary gives the line found as the reason; outputs and parsed properties are kept.
• Return in a message box presses the highlighted button on Linux (#634). Since 9.1 it pressed Cancel, for example in Quit ECCE.
• A Slurm job cancelled on the machine (scancel) ends as Killed instead of staying Submitted (#636). Reconnect after a machine's queue manager changed watches the right job (#635).
• Calculation Summary: labels stay on the left and long values wrap after the allocation line is filled in.
• Density Profile, average around an atom: on large systems it shows a progress bar with Cancel and uses fewer directions; it ran for minutes without feedback (#629). One atom picked in the viewer opens the average only where it is quick.
• Launch Selected finds machines registered after the Organizer started (#588).
• Register Machines: Find no longer crashes on a new machine whose name has an old preferences entry, and logs in as the user name typed in the form.
• Organizer: no crash removing the old example projects at the first start after an upgrade; Getting Started is imported when an upgrade finds no example set.
• macOS and Windows: names such as Löwdin and Å show correctly.
• macOS: imported GROMACS runs keep their structure, trajectory and MD analysis (#630).
• MD examples: argon atoms are drawn; water molecules stay whole across the cell; noble gases have their usual colours (argon was invisible on a white background) (#560).
• After a dropped connection: one login per compute machine for all jobs and all ECCE sessions (#599, #631); Reconnect asks for the login again right after a cancel.
• Jobs on a Mac reached over ssh start (macOS has no setsid).
• The queue system's error file (slurm.err) comes back into Outputs and is named in the failure reason (#594).

New

• Tools > Compare Energies: each side can be a sum of calculations with coefficients; E, E+ZPE, H and G rows; a solvation-energy label for one molecule in gas and solvent; checks when code, method or basis differ; energies rounded to what the methods carry (#612).
• Allocation profiles: several allocations (account, run and scratch directories) per compute machine, managed in Register Machines; the Launcher offers the profile. The calculation summary shows the allocation and how much is left (#541, #613).
• Request lines per queue in Register Machines (for example #SBATCH --constraint=zen4), added to the job script header; one machine entry per host. Slurm machines always offer Memory in the Launcher (#624).
• Register Machines: Browse for a code's program on another computer lists that computer's files over its login.
• Launch Selected: Launch on another machine and profile, with the settings carried over and the changes listed per calculation; Reconnect Selected for several jobs at once (#601).
• Progress box:
  • Queued jobs: since when, the job id, when the queue was last checked, lost contact (#606).
  • Frequencies: the number of real and imaginary modes for ORCA, Gaussian 16, NWChem, MOPAC and ECCE-QM, next to 'converged', in red when it does not fit a minimum or a transition state (#611).
  • ECCE-QM's analytic Hessian reports its progress; ORCA's names the part of the Hessian it finished last.
  • CP2K 2023 geometry optimisations show their steps, energy, forces and step sizes.
• Calculation summary: a DFT calculation names its functional (#611).
• Vibrations: an imaginary mode's row in red; the mode description and the IRC point status in boxes (#611).
• MO Diagram: the Löwdin step is fast on large clusters.
• Help: Arranging the Viewer's panels (a panel in its own window, Dock Floating Panels, fold, close).

Known issues

• Density Profile: the average around an atom on a large cluster is still slow (now with progress and Cancel); a background computation follows (#629).
• Density Map: each zoom step re-evaluates the map behind a progress dialog (#645).
• Launch Selected keeps the Organizer busy until the batch is submitted (#640).
• Ubuntu 26.04: ECCE's message broker is blocked by Ubuntu's AppArmor profile for mosquitto, so the apps do not start; the Ubuntu package is for 24.04 (#646).
• Windows: the first start after installing takes about a minute on slower computers, with progress shown (#444).
• GROMACS, CP2K and Quantum ESPRESSO remain experimental. The MO diagram is experimental.