Changelog

Bug-fixes and improvements to the Amsterdam Modeling Suite 2025.1, with the latest changes listed first. The revision number corresponds to that of the bug-fixed binaries.

r250520:

  • Engine QE: Fix the inappropriate filtering out of acoustic modes for very symmetric systems in IR & Raman spectra calculations.

r250516:

  • Conformers: Fixed bug in filter logging.

  • Engine QE: Automatic adjustments in the parallelization scheme (-pd .true.) when the number of processors exceeds the FFT grid dimensions for normal modes and phonon calculations.

r250513:

  • AMSmovie: Fix exporting movies (via ffmpeg which needs to be installed and in the path by the user).

  • ParAMS gui: fix can’t read “panels”: no such variable error.

r250508:

  • AMSinput: search now also finds stuff in repeated keys and repeated blocks (like thermostats and so on).

  • AMSinput: support DFTB KSpace analytical option.

r250506:

  • Engine QE: Print detailed information about nD (n<3) to 3D systems conversion.

  • Engine QE: Normal modes are now available for metals, but without calculating intensities.

  • Engine QE: Fix Work Function calculation for nD (n<3) systems.

r250502:

  • AMS Driver: Place upper limit on number of neighborlist cells in non-periodic system

  • AMS Driver: Place (user adjustable) upper limit on temperature during MD

r250501:

  • PLAMS: fix loading jobs from .dill files generated by previous versions

r250430:

  • GUI: fix storing the last used periodic display setting in the preferences.

  • ADF,BAND: fix initializing variable for CBS extrapolated limit GW quasi particle energies.

r250429:

  • ParAMS: with the GUI on windows, fix opening jobs that contain backslashes in contained paths.

r250428:

  • AMSspectra: fix energy length unit conversion via the menu.

r250425: AMS2025.102 released (Apr 28th, 2025)

r250425:

  • AMSinput: make sure no ROSE or ExcitonTransfer blocks are in fragment .ams files (run scripts were correct).

  • AMSjobs: change some queue templates to use . (dot) instead of source in the prolog field.

  • AMSjobs: fix misleading info in GUI documentation about the prolog field in AMSjobs queue setup.

r250424:

  • AMS Driver: Use 2x2x2 supercell as default for numerical phonons (same default as in the GUI).

  • ADF: fix double parallelization issues, may make ADF slow on GPFS scratch systems.

  • AMSinput: fix “Show docstring” and “Use defaults” buttons on the ASE panel

r250422:

  • AMSinput: make code for panels with input items more robust (avoiding bad window path name “-x” error).

r250422:

  • AMSinput: improve search for menu items and disabled items.

r250417:

  • AMSinput: make sure importing crystals updates the name of the proper molecule if multiple molecules are present.

  • AMSinput: graphic improvement of bar showing multiple molecule names.

  • AMSspectra: more info for ROKS-TDA excitations (instead of just Unrestricted).

  • AMSinput: improve search for options in panels, restrict search to current (sub)engine.

  • AMSinput: mark found search items on panels with different color.

  • AMSinput: jump to found search item. Use down/up arrow keys to go to next / prev found items.

  • Engine ASE: allow option to set conda executable with SCM_CONDA_PATH. This way conda does not need to be on PATH.

r250415:

  • AMSinput: Energy Landscape display glitches fixed.

  • AMSinput: TuneGeometry: allow use of undo/redo.

  • AMSinput: better default molecule name for crystals imported via Search.

  • AMSinput: close element chooser automatically after use within the crystal builder (fixing error: bad window path name “.dialog_window”).

  • ADF,BAND: RPA sigma-functional based on PBE, PBE0, or B3LYP orbitals with LibXC.

r250414:

  • AMSinput: fix exciton transfer integrals with ROSE and FOCDFT.

  • ADF: remove unuseful ExcitonTransfer%UseRose subkey.

  • Engine ASE: print warnings from ASE calculators into standard output, not standard error.

r250411:

  • BAND,DFTB: failed to generate band structure for oblique 2D systems.

  • GUI SCM menu: fix opening Movies from ParAMS results (fixing error: can’t read “ident”: no such variable).

r250410:

  • AMSinput: support BAND KSpace analytical option.

r250409:

  • AMSspectra: avoid crash when switching spectra while showing displacement vectors.

  • KFBrowser: fix scanning kf files with quotes in section or variable names.

  • AMSinput: do not set charges for band/dftb negf leads.

  • AMSinput: fix TPSS-D4(EEQ) run script.

r250404: AMS2025.101 released (Apr 9th, 2025)