ECCE 9.0.0-beta.1

A preview of ECCE 9.0, for testing. Use 8.18.10 for production work. The first beta: bug fixes for 9.0.0-alpha.10 in the start window, and new help pages. Please report problems as issues.

"Store data on this computer" works on Linux. In alpha.10, choosing it in the start window failed with "ECCE could not save this choice" for anyone who started ecce without extra settings.

Connecting to a server from the start window.

• The address is filled in: the last server you used, or this computer (localhost) when the server package is installed. You can type over it.
• This computer's own server: with both the client and the server packages installed, choosing "Connect to a server" with this computer's address and pressing Continue uses your own data server on this computer and goes straight into ECCE. Before, localhost was accepted but the next start ended with "broker localhost:8088: Connection refused", or silently when started from the desktop. If this computer runs a central server for other users, ECCE connects to that instead.
• Other servers are checked before they are accepted: both the data server and its message broker must answer. If either does not, the window says so and stays open, and nothing is changed.
• New description: "Your calculations are kept on an ECCE server. Enter its address; this computer's own server is filled in if it has one."

Preferences. With "Keep calculations in a folder on this computer" unchecked, the folder field and its Change... button are greyed out.

Help.

• New page "Running codes on Windows": MOPAC and ORCA, and Microsoft MPI for ORCA on more than one core. Install the MPI runtime, then restart ECCE.
• "Looking at a file" is now two pages: "Importing a structure" and "Importing a calculation".

Known issues. Fixed ones are marked with where the fix is.

• Choosing "Store data on this computer" still shows the data server's login window for an account that already used its own data server, and that login window offers "Use this computer instead", the same question a second time. Fixed after 9.0.0-beta.1 (next release). Here: start with ecce --local.
• The Organizer's tree once showed a user folder without its calculations, although the table listed them; the next start was fine (#263).
• Windows:
  • selecting a calculation in the Organizer redraws the tree, the summary and the menus visibly (#254);
  • opening the viewer, or changing property, draws its panels over the 3-D view for a moment (#255);
  • some prompts (e.g. Rerun) briefly bring the window behind ECCE to the front (#256);
  • the installer is slow (#257);
  • the apps are not DPI-aware, so at 150 % or 200 % display scale they look blurred.
• After Mulliken Charges, the next property shows half-restored, pale atom colours for about 2 s (#258), on Linux and Windows.
• MOs of some calculations made with 8.x (NWChem, 6-31G*) are refused with "the output has 22 basis functions, but the basis set ECCE has … has 17": ECCE loses the polarisation functions when reading the stored basis set (#265).
• The dipole moment arrow can be drawn much longer than expected (#266).
• GROMACS (experimental):
  • a topology that includes other files, such as a force-field folder, cannot be run (#260);
  • periodic molecules cannot be set (#262);
  • the MD Optimize editor crashed once on a study with a large preprocessed topology; not reproduced.
  • A preprocessed topology (gmx grompp -pp) works.
• macOS: ORCA needs macOS 12.3 or later.
• ECCE-QM: no geometry optimisation or frequencies yet (#248).

Packages, each built on the system it is for by the CI:

File	For	Install
ecce-client_9.0.0.beta.1_amd64.deb, ecce-server_…	Debian 13 (trixie)	sudo apt install ./ecce-client_9.0.0.beta.1_amd64.deb ./ecce-server_9.0.0.beta.1_amd64.deb
ecce-client_9.0.0.beta.1_ubuntu24.04_amd64.deb, ecce-server_…	Ubuntu 24.04	as above
ecce-client-9.0.0.beta.1-1.el9.x86_64.rpm, ecce-server-…	RHEL/Rocky 9	sudo dnf install epel-release && sudo dnf install ./ecce-*.el9.x86_64.rpm
ecce-client-9.0.0.beta.1-1.fedora.x86_64.rpm, ecce-server-…	Fedora	sudo dnf install ./ecce-*.fedora.x86_64.rpm
ECCE-9.0.0-beta.1-arm64.dmg	macOS 11+, Apple silicon	open, drag ECCE to Applications, then xattr -dr com.apple.quarantine /Applications/ECCE.app
ECCE-9.0.0-beta.1-x86_64.dmg	macOS 10.15+, Intel	as above
ECCE-windows-9.0.0-beta.1.msi	Windows 10/11, 64-bit	double-click; SmartScreen: More info > Run anyway
ECCE-windows-9.0.0-beta.1.zip	Windows 10/11, 64-bit	unpack, run ecce.cmd

What was tested: the teaching calculation set passes on Debian 13; the start-window tests (23 checks, 13 window cases) pass; the CI builds and start-tests every package, including an install/uninstall test of the MSI. The Ubuntu, Fedora and Rocky packages were not used by hand.