Skip to content

ECCE 9.5.1

Latest
Latest

Choose a tag to compare

View all tags
@ohlincha ohlincha released this 04 Nov 20:39
· 533 commits to main since this release
v9.5.1
d22fd56

ECCE 9.5.1, a patch release of 9.5.0. Please report problems as issues.

Platforms. Linux (Debian 13; Ubuntu 24.04, RHEL/Rocky 9 and Fedora 44 packages are built on those systems but not tested). Windows 10 and 11. macOS, Apple silicon and Intel: experimental.

Changes

  • Vibrational Frequencies panel, redesigned: the spectrum or the table takes most of the panel, with the selected mode in full under it (frequency, irrep, IR and Raman intensity and its contributions), and one Mode in the viewer group: Show, Animation or Vectors, arrow length, and Reverse. The panel plot shows IR or Raman, chosen with the IR | Raman switch. The spectrum settings and the other spectra are in the Spectrum window (#845).
  • Spectrum window (Open in window...): IR and Raman stacked, the selected mode in full at the bottom again, and the settings: width, scale factor, sticks, axis direction, range. Compare... overlays another calculation's spectrum or opens the band matching; Difference, Experimental..., Remove and Export .csv... are here too. When a second calculation, an experimental spectrum or a difference is loaded, the window shows one kind at a time with the IR | Raman switch (#846, #845).
  • Surfaces is one entry under Orbitals with a drop-down (Density, Spin Density, ESP on Density, ELF, LOL, NCI) and no orbital table; the MOs drop-down lists orbitals only (#842).
  • Density difference: the Density Map and Density Profile show the density of a complex minus that of its fragments (#726).
  • Thermochemistry panel: the row labels are no longer cut off (#844).
  • Recipes and workflows: a step gets the structure of its completed source before its editor opens; before, the next step's editor said there was no structure. The help has a walk-through of a workflow made from a recipe (#847). CREST steps start from an xTB optimisation in the recipes and in New step, and launching a CREST calculation with no optimisation before it gives a warning (#840).

Known issues

  • Windows: uninstalling takes long (#815); a few items are off at 150-200 % display scaling (#670); the first start takes about a minute on slower computers (#444).
  • GROMACS, CP2K, Quantum ESPRESSO and the ML potential are experimental. The MO diagram is experimental.

The bundled atomipy (1.1) and min.ff (commit d12b895b) are those of 9.5.0. The newest min.ff renames its parameter files, which ECCE does not follow yet.

Assets 14
Loading