ECCE 9.0.0-alpha.9

A newer preview is available: 9.0.0-alpha.10.

A preview of ECCE 9.0, for testing. Use 8.18.9 for production work. Bug fixes for 9.0.0-alpha.8, mostly found by testing the new Windows client. Please report problems as issues.

Windows: user names with a space (#247). When the Windows user name contains a space (for example C:\Users\First Last), ECCE's install, temporary, data and run folders all contain one. Several command lines used these paths unquoted. As a result Save failed ("Unable to create temporary local calculation directory"), the Theory and Runtype dialogs and Verify did not run, launching mis-read the run directory, and results were not stored. All of these quote their paths now. The cleanup of a finished job's local temporary folder used the same unquoted path, so it was handed the wrong path (the part before the space) instead of the folder. Checked on Windows 10 with every ECCE folder under a path containing a space: MOPAC and ECCE-QM water calculations ran and their results were stored.

Windows client with a data server. Saving a calculation's input to a data server failed from Windows ("input file copy to DAV failed"): the input has Windows line ends, and the size sent did not match the text sent. Logging in and creating projects and calculations already worked. Checked with a Windows client against a central server on another machine, with and without TLS.

TLS server chosen at first start. When a user chose a server with TLS in the first-start window, the broker connection did not use the certificate pinned for that user: Windows stopped with "neither a pinned certificate nor a system CA directory", Linux with "TLS refused". It is now read from the user's own server settings as well as the installation's.

Symmetry > Find, then the Calculation Editor showed the wrong molecule. After Find, the editor showed too many atoms and electrons: water as H4O, 5 atoms, 12 electrons; methane 17 atoms; benzene 72. The electron count stored with the calculation was wrong in the same way; the generated input had the right atoms. The cause was a check in the symmetry program (genmol) that never skipped atoms already present. It dates from the original PNNL code, so 8.x has it too. Fixed for molecules; periodic structures are unchanged.

First start on Linux. The question "Store data on this computer / Connect to a server" was not asked on Linux when the server package was installed, which is the usual case. Now only a recorded answer or explicit configuration skips it (a site-wide server, a shared broker, -remote, --local). A user already on the per-user data server is asked once, finds that choice selected, and keeps it with Continue.

"Use this computer instead…" in the login window. The data server's login window has a button to switch to storing data on this computer. It takes effect at the next start. Edit > Change Server... still switches either way.

Opening a calculation is faster. The MO Diagram is computed only when it is opened; before, it was built (with symmetry analysis and overlap integrals) every time a calculation was opened or the Builder was closed. On Windows this also opened several console windows briefly.

Known issues.

• Windows: the installer is slow; the Calculation Editor still has some old-style frames; functions not yet tried on Windows may fail where they start an external program.
• macOS: ORCA needs macOS 12.3 or later.
• ECCE-QM: no geometry optimisation or frequencies yet (#248).
• GROMACS: experimental.

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

File	For	Install
ecce-client_9.0.0.alpha.9_amd64.deb, ecce-server_…	Debian 13 (trixie)	sudo apt install ./ecce-client_9.0.0.alpha.9_amd64.deb ./ecce-server_9.0.0.alpha.9_amd64.deb
ecce-client_9.0.0.alpha.9_ubuntu24.04_amd64.deb, ecce-server_…	Ubuntu 24.04	as above
ecce-client-9.0.0.alpha.9-1.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.9-1.fedora.x86_64.rpm, ecce-server-…	Fedora	sudo dnf install ./ecce-*.fedora.x86_64.rpm
ECCE-9.0.0-alpha.9-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.9-x86_64.dmg	macOS 10.15+, Intel	as above
ECCE-windows-9.0.0-alpha.9.msi	Windows 10/11, 64-bit	double-click; SmartScreen: More info > Run anyway
ECCE-windows-9.0.0-alpha.9.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 space and data-server checks above. The Ubuntu, Fedora and Rocky packages were not used by hand.