ECCE 9.0.0-alpha.6

A preview of ECCE 9.0, for testing. Use 8.18.6 for production work, including teaching labs. Please report problems as issues.

New since 9.0.0-alpha.4 (9.0.0-alpha.5 was tagged but not released; its changes are included here).

Builder: all panels in one column to the right of the 3D view, which gains about a third of the window's width on a small screen. View > Panel layout chooses how the column shows several panels: list + detail (the default: a list of the panels, the chosen one below it, with a draggable divider), stacked, accordion, or the classic layout. An arrow on the column's border, or F9 (View > Hide Side Panels), collapses the column so the 3D view takes almost the whole window.

Vibrations. A spectrum viewer replaces the old plot (#214): wavenumber axis high to low, IR and Raman in separate panes, zoom along the wavenumber axis, "Open in window". The displacement arrows are shorter by default (the longest is 0.5 Å; Scale lengthens them), so an arrow along a bond no longer runs into the neighbouring atom.

Jobs followed after logout (#208, first version). A job whose monitor is lost — logout, end of the session, a refused login — is shown as "Waiting for Login" instead of failed. The Organizer picks such jobs up again when it starts, and Run Mgmt > Reconnect does the same at any time; they end as Completed or as they really ended. A job that ended while nobody was logged in and left neither output nor status ends as System Error.

Register Machines is a tabbed editor (#234): Machine, Connection, Codes (program, environment such as g16root, command line), Job script and Queues. Each setting shows where it comes from; grey examples fill empty fields; a code's built-in command line is shown read-only. Queues: Discover asks the cluster for its queues, Preview shows the job script ECCE would write, and Test submission asks the queue manager whether it would accept it (#212). An administrator can change a central server's site settings from a client over ssh (ecce -admin -remote).

Help in a window of its own (#219). The Help button of Register Machines opens the installed help pages in a help window with contents, Back/Forward and "Open in browser"; without installed pages it opens the pages of this version on GitHub.

Sessions (#233). Each ecce is its own session, identified by a session id rather than by $DISPLAY: two sessions on one display are independent, closing one leaves the other's broker and data server running, and an ssh -X reconnect keeps its session.

ecce --local starts a session that keeps calculations in a local data folder (the one set in Edit > Preferences, by default ~/.ECCE-local) and starts no data server, also on a client-only install.

One rule for CONFIG. The applications merge the site and the user CONFIG.<machine> key by key, as the job script always did; key: - clears a site value. Saving in Register Machines keeps keys written by hand.

Importing an ORCA output records the point group, the multiplicity, the basis set (spherical) and an ECP only where an atom has one (#235).

No passwords in request URLs. The login dialog's password-change button and the account-creation request, which sent passwords as part of the URL (and so into the data server's access log), are removed. The code-registration dialogs' messages to the calculation editors are accepted only from the same machine.

Fixes

• Local jobs report their state about two seconds after they change, not after the remote-machine polling interval.
• File dialog: the file-type filter lists the files of the chosen type, typed paths work, the path has its own line.
• Builder: File > New, Open..., Add Structure from File..., Close; Save As saves a calculation into any folder. Importing a structure from an unreadable path reports it instead of crashing.
• Thumbnails and Save As PNG/JPEG work without ImageMagick (#231).
• Local shells use the Terminal preference; a calculation directory with a space in its path works over ssh.
• Run states: submitted is yellow, created light blue, running light green; pale icons are outlined.
• The Organizer's title shows the version.

Groundwork for native clients (#232, #133): no X Toolkit in the job monitor, X11 only on Linux. A macOS build runs a full session on GitHub's macOS runner; it is not released yet.

Upgrading. Run ecce-gateway-stop and ecce-dataserver-stop before installing. Saved Builder window layouts are reset once by the upgrade.

Known issues

• Bonds can be hard to see on a white background (#227).
• Very small displacement arrows can still end inside their own atom (#228); increase Scale.
• Only Register Machines opens the help window so far; the other Help menus open the browser.

Packages, each built on the system it is for. Install both for a standalone machine; a machine that only connects to a central server needs only ecce-client.

Files	Built on	Install with
ecce-client_9.0.0.alpha.6_amd64.deb, ecce-server_9.0.0.alpha.6_amd64.deb	Debian 13.7 (trixie)	sudo apt install ./ecce-client_9.0.0.alpha.6_amd64.deb ./ecce-server_9.0.0.alpha.6_amd64.deb
ecce-client_9.0.0.alpha.6_ubuntu24.04_amd64.deb, ecce-server_9.0.0.alpha.6_ubuntu24.04_amd64.deb	Ubuntu 24.04	sudo apt install ./ecce-client_9.0.0.alpha.6_ubuntu24.04_amd64.deb ./ecce-server_9.0.0.alpha.6_ubuntu24.04_amd64.deb
ecce-client-9.0.0.alpha.6-1.el9.x86_64.rpm, ecce-server-9.0.0.alpha.6-1.el9.x86_64.rpm	Rocky Linux 9.3	sudo dnf install epel-release && sudo dnf install ./ecce-client-9.0.0.alpha.6-1.el9.x86_64.rpm ./ecce-server-9.0.0.alpha.6-1.el9.x86_64.rpm
ecce-client-9.0.0.alpha.6-1.fedora.x86_64.rpm, ecce-server-9.0.0.alpha.6-1.fedora.x86_64.rpm	Fedora 44	sudo dnf install ./ecce-client-9.0.0.alpha.6-1.fedora.x86_64.rpm ./ecce-server-9.0.0.alpha.6-1.fedora.x86_64.rpm

The Debian packages are the ones we test: the teaching calculation set, the application suite (22 applications), the import, launch, queue, job-store, Register Machines and Builder-layout suites pass. Two sessions on one display, local jobs, the spectrum viewer, Register Machines (including Discover and Preview) and Help were checked by hand on a desktop with a release candidate. The other packages were built on their systems but not tested for this release.