ECCE 9.1.0

ECCE 9.1.0. Please report problems as issues.

Platforms. Linux (Debian 13; Ubuntu 24.04, RHEL/Rocky 9 and Fedora packages are built on those systems but not tested). Windows 10 and 11. macOS, Apple silicon and Intel: experimental.

Raman activities and polarisabilities in ECCE-QM (#248)

• Static polarisability by finite field (six extra SCFs started from the field-free orbitals), for RHF, UHF, ROHF and all supported functionals. It is read into the polarisability property and drawn as an ellipsoid. Against ORCA 6.1.1 (H2O, NH3, CO, HF at HF and B3LYP/6-31G*): within 9e-4 bohr³ per tensor component.
• Raman activities and depolarisation ratios for run types Vibration and GeoVib, from a "Raman activities" option in Runtype Details. They appear in the vibration panel and the spectrum viewer's Raman pane. Against ORCA 6.1.1 (H2O, NH3, CH4 at HF and B3LYP/6-31G*): activities within 0.1 %, depolarisation ratios within 2e-4. A run with Raman takes about six to seven times as long as the frequency run alone; the Launcher's size warning takes this into account.
• More basis sets: 6-31G, 6-31+G*, 6-311G*, aug-cc-pVDZ and cc-pVTZ, besides STO-3G, 3-21G, 6-31G*, cc-pVDZ and def2-SVP. Against ORCA 6.1.1 (water and HCl, HF and B3LYP): within 6e-10 hartree at HF and 2e-6 at B3LYP.
• Faster frequency and Raman runs on several cores: the displaced geometries are computed side by side, as far as memory allows, with unchanged results.
• A new example calculation: ethanol, B3LYP/6-31G*, optimisation, frequencies and Raman activities, computed by ECCE-QM. Users who already have the examples get it with File › Open Example Calculations.

Builder

• Periodic codes (Quantum ESPRESSO): opening a calculation shows the Periodic Builder pane; a structure without a cell gets Create Lattice, not an invented cell (#300).
• Pane heights: the tool panes beside the Build pane can be resized, so they no longer stop the Build pane's edge (#293; not yet checked by dragging on Windows).

Look and help

• Start-up splash: a title card with the version while ECCE starts, on Linux, Windows and macOS.
• Message boxes follow the desktop's style: the question or problem as a bold first line, the explanation below it, the platform's button order (Cancel first on GNOME, the action first on Windows and macOS), and buttons named after their action ("Quit" rather than "OK").
• Login window: the current ECCE logo and name.
• Help › Report a Problem collects ECCE's diagnostics (version, system, the ends of ECCE's logs; no password files) into a zip file and offers to open its folder and the issue page, so the file can be attached to a new issue. It works on Windows too, where ecce --bug is not available.
• Example calculations have thumbnails in the Organizer.
• macOS: the application icon in Finder and the Dock is the ECCE icon, not a white page with the icon in a corner (#316).

Fixes from the 9.0.1 test round

• Builder: an empty structure opens ready to place the highlighted element (carbon); a structure with atoms opens in Select mode.
• Vibrations: atoms that barely move in a mode no longer show a full-size arrowhead as a disc, most visible in wireframe (#312). After an NWChem frequency-only run, the arrows are drawn on NWChem's own (rotated) geometry.
• ORCA: a job whose orca is the GNOME screen reader (installed on many Debian and Ubuntu desktops) stops and says so; Register Machines › Find also looks one folder deeper (/opt/orca/orca_6_1_1_.../orca).
• Verify: the findings pane opens at the top; a lowercase x dummy centre in an NWChem deck is accepted; in an ECCE-QM deck the geometry, constraints and end lines of a block are marked, not only the atom lines.
• Raman stays ticked when a calculation's code is changed between ORCA, Gaussian 16 and ECCE-QM.
• Linux desktops: scroll bars are always shown; on a Wayland session, typed text appears in name fields as it is typed (#311). The New Calculation name prompt no longer opens under a busy cursor.
• About shows the ECCE logo; the element selector's periodic-table icon is in three colours.

Importing

• ORCA: jobs with NumFreq or AnFreq are imported as frequency runs (they were taken for plain optimisations), and TightOpt-style keywords are recognised in any case.

macOS

• An Intel build on an Apple silicon Mac without Rosetta (or the reverse) says which file to install instead of failing without a message (#310). The installation notes say how to tell which .dmg a Mac needs.

Known issues

• Basis Set Tool on a 1024×600 screen: one check box is drawn slightly too short (#319).
• Quantum ESPRESSO and GROMACS are experimental and need extending; GROMACS does not yet handle periodic molecules (#262) or force-field folders (#260).
• The MO diagram is experimental; it can be incomplete for larger molecules.
• Undo of an edit that re-creates atoms drops the constraints on those atoms without a message.
• The Windows menu flicker on selection (#296) has not been checked since the change in 9.0.1.
• macOS: dragging in the Builder's Select mode does not rotate the molecule (#320); it does on Linux and Windows.

Packages

System	Files
Debian 13	ecce-client_9.1.0_amd64.deb, ecce-server_9.1.0_amd64.deb
Ubuntu 24.04	ecce-client_9.1.0_ubuntu24.04_amd64.deb, ecce-server_9.1.0_ubuntu24.04_amd64.deb
RHEL/Rocky 9	ecce-client-9.1.0-1.el9.x86_64.rpm, ecce-server-9.1.0-1.el9.x86_64.rpm
Fedora	ecce-client-9.1.0-1.fedora.x86_64.rpm, ecce-server-9.1.0-1.fedora.x86_64.rpm
macOS 11 or newer (experimental)	ECCE-9.1.0-arm64.dmg (Apple silicon), ECCE-9.1.0-x86_64.dmg (Intel)
Windows 10/11	ECCE-windows-9.1.0.msi (installer) or ECCE-windows-9.1.0.zip

Installation: Installing ECCE. Videos: Your first calculation with ECCE-QM, Your first ORCA calculation with ECCE.