ECCE 9.2.0

ECCE 9.2.0. 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.

Quantum ESPRESSO (#329)

• Molecular dynamics: run type Dynamics, with the time step in femtoseconds, the number of steps, and a choice of thermostat (none, initial temperature, Berendsen, Andersen, stochastic velocity rescaling, velocity rescaling). The Viewer animates the trajectory and plots temperature, kinetic, potential and total energy against the step. Dynamics runs without symmetry, as the thermostat's velocities break it.
• DFT+U: up to three elements with an orbital and U in eV, in Theory Details. The input uses the HUBBARD card (QE 7.1 and later) or the older lda_plus_u keywords (6.x to 7.0, the default, as Debian 13 ships 6.7). The Hubbard energy is listed among the energy components.
• Dispersion corrections: Grimme D2, D3 (zero and Becke-Johnson damping), Tkatchenko-Scheffler and XDM.
• Help: a new page, Choosing Quantum ESPRESSO settings, on the cutoff, k-point grids, smearing, the box around a molecule and spin, for users coming from localised-basis codes.

GROMACS (#262)

• .gro files open in the Builder, with their box as the periodic cell; the Periodic Builder opens when an imported structure brings a cell.
• An attached structure keeps its box, and the Periodic molecules option is ticked when the structure has one.

Builder

• Metal–π bonds for sandwich and half-sandwich complexes: a Metal bond at a metal's spare site attaches a cyclopentadienyl or benzene ring with its hapticity (#325). Ferrocene in the Structure Library is built this way.
• Icons: the bond-order and geometry pickers are redrawn and show their name beside the icon; the Build panel has a periodic-table button (#323).
• Ctrl+S saves whenever a calculation is open, and asks where (Save As) otherwise (#338).
• Panes fold to their caption and can be resized; the tool column is never narrower than its widest pane (#328).

Organizer

• Progress box: a finished calculation ends with its final energy (MOPAC: heat of formation) (#352).
• Right-click menu: New offers what the calculation's folder or project holds and creates it there; Duplicate for Rerun and Duplicate Setup with Last Geometry sit beside Cut, Copy and Paste.
• Names: a space typed into a new or renamed name becomes _ at once (#333).
• Reaction studies (DirDyVTST, Polyrate) are no longer offered under New; existing studies still open (#331).
• Duplicate Setup with Last Geometry on a calculation without an optimised geometry says that the copy keeps the starting structure (#353).
• Preferences › Colours: run-state icons flat or shaded.

Register Machines

• Checks that a program file really is the code it is registered for, by its signature (#318).
• DirDyVTST and Polyrate are no longer offered for new machines; a machine that already has a path for either keeps it (#350).

Linux

• Wayland: dialogs and the Builder keep repainting, and typed text shows in name prompts (#311, #339).
• Basis Set Tool scrolls on a short screen instead of squeezing its panel (#319).

macOS (#344, #354)

• Each ECCE tool is its own application inside ECCE.app, with the ECCE icon and its name ("ECCE Organizer", "ECCE Builder", ...) in the Dock and the menu bar; Cmd+Tab switches between them. The background gateway no longer has a Dock icon. A tool icon kept in the Dock starts ECCE.
• Builder thumbnails are saved (the off-screen render failed on macOS 12), and folding a Builder pane collapses it instead of floating it.
• Files in Downloads, Desktop and Documents can be opened: macOS asks once for permission, in ECCE's name (it was asked on behalf of the shell script that starts ECCE, and refused without a prompt).
• The start-up splash is shown, and a tool opened from the Organizer is brought to the front.

Known issues

• macOS: dragging in the Builder's Select mode does not rotate the molecule (#320). Not yet confirmed by hand on a Mac: the Downloads prompt (seen in the system log) and a tool coming to the front when opened from the Organizer.
• Quantum ESPRESSO: Theory Details can be taller than the screen and cannot be resized (#351); Verify checks only that the sections are present (#349); the Viewer opens a periodic calculation without its cell drawn until the Periodic Builder is switched on (#355).
• GROMACS remains experimental: results display (#334) and the editor after a run (#336) need work.
• Large systems (10,000 atoms) rotate slowly; on NVIDIA's 550 driver under GNOME Wayland the view can also jump back by a frame, which is the driver, not ECCE (#343).
• Builder/Viewer: the Log pane starts folded and cannot be folded again (#347).
• The MO diagram is experimental; it can be incomplete for larger molecules.

Packages

System	Files
Debian 13	ecce-client_9.2.0_amd64.deb, ecce-server_9.2.0_amd64.deb
Ubuntu 24.04	ecce-client_9.2.0_ubuntu24.04_amd64.deb, ecce-server_9.2.0_ubuntu24.04_amd64.deb
RHEL/Rocky 9	ecce-client-9.2.0-1.el9.x86_64.rpm, ecce-server-9.2.0-1.el9.x86_64.rpm
Fedora	ecce-client-9.2.0-1.fedora.x86_64.rpm, ecce-server-9.2.0-1.fedora.x86_64.rpm
macOS 11 or newer (experimental)	ECCE-9.2.0-arm64.dmg (Apple silicon), ECCE-9.2.0-x86_64.dmg (Intel)
Windows 10/11	ECCE-windows-9.2.0.msi (installer) or ECCE-windows-9.2.0.zip

Installation: Installing ECCE. Videos: Your first calculation with ECCE-QM, Your first ORCA calculation with ECCE.