ECCE 9.0.0-alpha.10

A newer preview is available: 9.0.0-beta.1.

A preview of ECCE 9.0, for testing. Use 8.18.10 for production work. Bug fixes for 9.0.0-alpha.9, mostly found by testing the Windows client. Please report problems as issues.

The start question at every start. "Store data on this computer / Connect to a server" is now asked each time ECCE starts, on every platform, with the current choice preselected; Continue keeps it as it is. A site-wide server, a shared broker, -remote and --local still skip the question.

"Use this computer instead…" in the login window now switches and goes on in the same start, in local mode (Linux, macOS and Windows). Before, that start ended, and on Linux it printed a misleading "gateway: ended by SIG".

Windows.

• The Organizer no longer flickers when a calculation is saved or launched: the tree was rebuilt once per change notice (six for one Save), now once.
• Creating a calculation no longer hands the focus to the window behind the Organizer.
• The Calculation Editor opens once at its final size instead of resizing several times.
• Launcher: the grey bar under "Remote Machine Access" is a plain line. Calculation Editor: labels and values no longer overlap in the settings summary; the message-pane button is no longer cut off (#247).
• The formula is written in Hill order (CH4, C3H8O3) in both the Organizer and the Calculation Editor. A calculation saved earlier shows its old formula until it is saved again.

MPI. Launch warns when a job asks for more than one core on this computer for a code that needs MPI (ORCA, NWChem, Quantum ESPRESSO, GROMACS MPI builds) and mpiexec/mpirun is not found. The warning never stops a launch: Launch anyway is the default, besides Run on 1 core and Cancel. ORCA on one core no longer asks for MPI: a %pal block left in the input by an earlier parallel launch is removed. A parallel ORCA job that finds no MPI launcher at run time runs on one core and says so in its log. Parallel ORCA on Windows needs Microsoft MPI.

Builder.

• The Symmetry pane, and other tool panes, are no longer drawn over the 3-D viewer when the right-hand column is too short for all of them (seen at 1366×768 up to 1920×1080). The panes share the column and their contents scroll.
• The MOs pane gets its full height in the classic and stacked layouts; no layout opens the MOs pane by itself any more.
• Geometry Trace opens on Total Energy.
• Add Hydrogens places hydrogens at typical bond lengths (C–H 1.09, N–H 1.01, O–H 0.96 Å); before, at the sum of covalent radii (C–H 1.17, O–H 1.13 Å), as in ECCE 7.
• Normal modes: a peak clicked while the animation runs is highlighted.
• MO Coefficients works for MOPAC calculations (it showed an error and an empty window on Windows) and labels g, h and i functions correctly.

GROMACS (experimental). A topology with position restraints is accepted: grompp is given the input structure as the restraint reference (-r) (#253). The MD editors and the Organizer's buttons and Tools menu name GROMACS instead of NWChem for GROMACS calculations.

Known issues. Fixed ones are marked with the release that has the fix.

• Linux: "Store data on this computer" in the start window fails with "ECCE could not save this choice". Fixed in 9.0.0-beta.1. Here: start with ecce --local.
• Linux, with the server package installed: "Connect to a server" with localhost does not work (the next start ends with "broker localhost:8088: Connection refused", or silently when started from the desktop). Fixed in 9.0.0-beta.1.
• Choosing "Store data on this computer" still shows the data server's login window for an account that already used its own data server; the login window then asks "Use this computer instead" a second time. Fixed after 9.0.0-beta.1 (next release). Here: 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 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.
• 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.alpha.10_amd64.deb, ecce-server_…	Debian 13 (trixie)	sudo apt install ./ecce-client_9.0.0.alpha.10_amd64.deb ./ecce-server_9.0.0.alpha.10_amd64.deb
ecce-client_9.0.0.alpha.10_ubuntu24.04_amd64.deb, ecce-server_…	Ubuntu 24.04	as above
ecce-client-9.0.0.alpha.10-1.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.alpha.10-1.fedora.x86_64.rpm, ecce-server-…	Fedora	sudo dnf install ./ecce-*.fedora.x86_64.rpm
ECCE-9.0.0-alpha.10-arm64.dmg	macOS 11+, Apple silicon	open, drag ECCE to Applications, then xattr -dr com.apple.quarantine /Applications/ECCE.app
ECCE-9.0.0-alpha.10-x86_64.dmg	macOS 10.15+, Intel	as above
ECCE-windows-9.0.0-alpha.10.msi	Windows 10/11, 64-bit	double-click; SmartScreen: More info > Run anyway
ECCE-windows-9.0.0-alpha.10.zip	Windows 10/11, 64-bit	unpack, run ecce.cmd

What was tested: the teaching calculation set passes on Debian 13; the CI builds and start-tests every package, including an install/uninstall test of the MSI. A Windows 10 PC was used for the Windows checks above. The Ubuntu, Fedora and Rocky packages were not used by hand.