ECCE 9.0.0-alpha.8

A preview of ECCE 9.0, for testing. Use 8.18.9 for production work. This release is meant to collect bug reports, above all from the new Windows and macOS clients: please report problems as issues, with the platform, what you clicked and what you saw (a screenshot helps).

New since 9.0.0-alpha.7.

Windows client (preview). ECCE-windows-9.0.0-alpha.8.msi installs ECCE for the current user, without administrator rights, into %LOCALAPPDATA%\Programs\ECCE; start it from Start menu > ECCE > ECCE. It contains its own Perl, Python and wxPython. Calculations run on the PC itself or on a registered remote machine over ssh; data is kept on the PC or on a central data server. Checked on a Windows 10 PC: MOPAC (PM7), ORCA 6.1.1 and ECCE-QM water calculations were set up, verified, launched, finished and opened in the Builder, with the same energies as running each program directly; orbitals, dipole and Mulliken charges are drawn. The installer is not signed, so Windows SmartScreen may warn: choose More info > Run anyway. Installing takes several minutes (thousands of small files). ECCE-windows-9.0.0-alpha.8.zip is the same tree without installer.

ECCE-QM, a built-in quantum chemistry engine. A small Hartree–Fock and DFT program shipped with ECCE, so calculations can be run with nothing else installed. RHF, UHF and ROHF; DFT with SVWN, PBE, B3LYP and PBE0 (restricted, unrestricted, restricted open-shell); basis sets STO-3G, 3-21G, 6-31G*, cc-pVDZ and def2-SVP; default B3LYP/6-31G*. It computes energies, orbitals (energies, occupations, coefficients), Mulliken charges and the dipole moment, all shown in the Builder. Energies agree with ORCA 6.1.1 to within 2e-6 Eh for the test molecules (water, triplet O2). No geometry optimisation or frequencies yet. Choose it with the "QM" button in the Calculation Editor's Code row or with New > ECCE-QM in the Organizer. Verify checks ECCE-QM input, and the help describes its input and output files (help page "ECCE-QM input and output files"). It uses libcint (Apache-2.0) and libxc (MPL-2.0).

First start asks where the data is kept (#240). On every platform, the first start shows one question: Store data on this computer (no server needed) or Connect to a server (type its address; ECCE then shows the login window). Existing data or configuration only preselects the answer. It is asked once per user; Edit > Change Server... in the Organizer changes it later.

macOS: Python included. ECCE.app now contains CPython 3.13 and wxPython 4.2.4, so the code dialogs (Theory Details, Runtype Details) work without installing anything. Also fixed for macOS: the viewer on Retina displays (size and picking), opening a terminal and text files, and ECCE.app finding its own files wherever it is installed. MOPAC, NWChem and ECCE-QM jobs ran end to end on macOS 10.15.

Teaching structures. Structure Library > Teaching > Diatomics: C2, N2, O2, CO, HF and He2 at experimental bond lengths, so orbital ordering is not distorted by an unoptimised geometry.

Builder properties. Opening a property (Dipole Moment, Mulliken Charges, MOs, ...) shows it in the viewer at once; opening another one, or closing it, removes the previous display, so Mulliken colours no longer stay on when you go on to the MOs. Each such panel has a Show in viewer box to switch its display off and on. A finished calculation opens on the Properties tab, a new one on Structure.

Look. New icons for the Organizer's tools and the toolbars; tool buttons are drawn as the system's push buttons, so they are visibly clickable; the Builder's element buttons are plain buttons with a colour chip. The calculation's picture is shown on the Organizer's Builder button again.

GROMACS (experimental). GROMACS MD studies can be created from the Organizer (New > GROMACS MD Study) through the same path as NWChem MD; input generation and job handling are at an early stage. Feedback from GROMACS users is welcome.

Quantum ESPRESSO. Fixes found while writing a first walkthrough: periodic Builder crash when adding hydrogens to a cell, the cell dialog can be closed, "Keep atom positions" (was "Lock") in the cell editor, and a job reported Incomplete although pw.x finished.

Security fix: compute machine password sent to the data server (#204, #138, also in 8.18.9). With password (not key) login to a compute machine, the job monitor could send that password to the data server. Fixed; see the 8.18.9 notes. The job monitor also no longer logs in twice per job.

Other fixes. ORCA: MOs shown for calculations recorded with a spherical basis, a clear message when orbitals do not match the basis, wider MO panel. Organizer summary fields filled in local mode. Vibration panel crash (#244). Windows and dialogs that were cut off on small screens (clipping audit of every application and dialog). Ball and Stick is the default style, wireframe lines are 3 px (#227). Charge field of the code dialogs no longer empty.

Known issues.

• Windows: the installer is slow; the Calculation Editor still has some old-style group frames; some menu functions not yet exercised on Windows may fail where they start an external program — please report them.
• macOS: ORCA needs macOS 12.3 or later.
• ECCE-QM: no geometry optimisation or frequencies yet; the MO correlation diagram is not offered for ECCE-QM calculations.
• Builder > Symmetry > Find on a molecule can make the Calculation Editor show more atoms than the structure has (the input itself is correct); under investigation.
• GROMACS: experimental, as above.

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

File	For	Install
ecce-client_9.0.0.alpha.8_amd64.deb, ecce-server_…	Debian 13 (trixie)	sudo apt install ./ecce-client_9.0.0.alpha.8_amd64.deb ./ecce-server_9.0.0.alpha.8_amd64.deb
ecce-client_9.0.0.alpha.8_ubuntu24.04_amd64.deb, ecce-server_…	Ubuntu 24.04	as above
ecce-client-9.0.0.alpha.8-1.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.8-1.fedora.x86_64.rpm, ecce-server-…	Fedora	sudo dnf install ./ecce-*.fedora.x86_64.rpm
ECCE-9.0.0-alpha.8-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.8-x86_64.dmg	macOS 10.15+, Intel	as above
ECCE-windows-9.0.0-alpha.8.msi	Windows 10/11, 64-bit	double-click
ECCE-windows-9.0.0-alpha.8.zip	Windows 10/11, 64-bit	unpack, run ecce.cmd

The client package alone is enough for a laptop that stores its data locally or connects to a server; the server package adds the data server.

What was tested: the teaching calculation set passes on Debian 13; the CI builds and start-tests every package (Debian, Ubuntu, Fedora, Rocky, macOS on Apple silicon and Intel, Windows including an install/uninstall test of the MSI). Debian, a Windows 10 PC and a macOS 10.15 machine were used by hand; the Ubuntu, Fedora and Rocky packages were not.