Changelog¶

r250613: AMS2025.103 released (Jun 17th, 2025)¶

r250613:

• AMSmovie, AMSinput: improve handling of Atom Details for analysis jobs calculating MSD.

• PESExploration: Fix the issue of missing result files when calculations recover gradients and Hessians from previous states.

r250611:

• ADF: Fix excited state geometry optimizations with LibXC.

r250605:

• AMSview: Don’t show local minimum (lone pair) ellipsoids by default when calculated.

r250603:

• Engine QE: Fix issues related to DOS and bands calculations when using smearing in combination with the SG15 pseudopotentials family.

r250602:

• PLAMS and OLED workflow: Fix issues related to mapping PBC molecules continuous. Relevant for the OLED workflow and in the PLAMS packmol interface.

r250527:

• ADF, Band: fix LibXC XC_HYB_LDA functionals.

• AMSinput: fix crystalbuilder tool (error “can’t read “oldgrab”: no such variable”).

r250526:

• ParAMS GUI: improve layout of editing multiple jobs at once, move help info to help balloon.

r250525:

• BAND: too many open kf files for Hybrid functionals. This bug was not present in AMS2024.

r250523:

• AMSspectra: avoid flicker when changing vibrational modes.

• AMSspectra: avoid reset of displacement scaling when changing vibrational modes.

• AMSinput: charge field is now also shared with Conformers (as well as the AMS engines).

• Offline documentation: Fix some incorrect screenshots on Windows and Mac.

r250522:

• AMSinput: Handle the case when a runscript is imported with a key that a GUI differently represents as a list of atoms.

r250522:

• AMSinput: reset camera when deleting all atoms.

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)¶