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ECCE 9.3.1

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@ohlincha ohlincha released this 22 Oct 00:07
· 476 commits to main since this release
v9.3.1
b4034ed

ECCE 9.3.1. 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.

9.3.1 fixes problems found while testing 9.3.0, and adds the features that were finished and tested since.

Fixes

  • Windows: jobs on this computer failed with "neither an output file nor a status file". The Launcher's default priority started every job through nice, which the Windows bundle did not include. The default is now Normal, and nice is bundled for Reduced and Low.
  • Windows: slow everywhere on domain-joined computers. Each shell command the client starts waited several seconds for a user lookup on the network; it now looks users up locally (#386, #387).
  • Builder: clicking atoms stopped working after Save (Ctrl+S). Clicks then cleared the selection instead of selecting, until ECCE was restarted (#423).
  • Builder: crystals in 74 space groups could not be built (those with a subscript in the name, such as P2_1/c).
  • Gaussian 16: Runtype Details for ROMP2 with Vibration closed as soon as it opened.
  • ORCA: a relaxed scan is run without symmetry, because ORCA stops when the point group changes along the scan.
  • Copy and select: the rows of the Energies panel and the labels in the Organizer's detail pane can be selected with the mouse; in a table, the field opened by a double-click copies with Ctrl+C (#408).
  • Organizer: no empty or "?" warnings, and a calculation's failure reason is no longer left on screen when another calculation is selected.

New

  • UV-vis spectra from TD-DFT (Gaussian 16, ORCA; #383): the excited states (energy, wavelength, oscillator strength, label and leading transitions), drawn as sticks and a broadened curve in nm or eV, with a table of states and Export .csv.

  • IRC paths (Gaussian 16, ORCA; #417): the IRC Path panel plots the energy relative to the transition state against the reaction coordinate; a click shows that structure.

  • Relaxed scans for ORCA (#393), and for both codes the structure of each scan point. New calculation from this point in the Relaxed Scan and IRC Path panels starts a calculation from a chosen point and selects it in the Organizer (#410). In the Relaxed Scan panel the table, the plot and the new play and step buttons move one selection, and the viewer shows that point; for a scan, the Organizer's final energy is the last point's.

  • Compare spectra: Compare... in the Vibrational Frequencies panel adds another calculation's IR or Raman spectrum as a second curve; both go into the .csv (#410).

  • GROMACS (#410): restraints per chain (unmerged chains get POSRES_<chain>), a solute centre for the box, and centre-of-mass pulling on dynamics tasks with a Pull Force panel (force and distance against time, .csv).

  • Toolbars: the Manipulator and Measure toolbars use the new icons; the Measure tool is called Dihedral Angle (#210).

    Builder toolbar

  • Help pages checked against the program (#403).

  • Smaller changes: the selected vibration's frequency is shown with its description (#400); a Launcher queue without memory or scratch limits shows no range; the Builder zooms out when an edit puts atoms outside the view (#409); stored structures keep their elements and bonds (#262).

Previews (off unless switched on)

  • Native Details windows for ORCA, written in C++ instead of Python: ECCE_NATIVE_DIALOGS=1 (#411).
  • Transition states from two calculations (Gaussian 16 QST2/QST3, ORCA NEB-TS) are being redesigned: ECCE_EXPERIMENTAL_TS=1 (#419).
  • A new periodic table for the Builder: ECCE_NEW_PERTABLE=1 (#222).

Known issues

  • GROMACS, CP2K and Quantum ESPRESSO remain experimental. The MO diagram is experimental.
Assets 14
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