Changelog¶

r250815: AMS2025.104 released (Aug 18th, 2025)¶

r250815:

• Documentation: The AWS parallelcluster tutorial was updated for the latest AMS and AWS parallelcluster version.

r250812:

• Engine ASE: make compatible with ASE BaseCalculator class.

r250811:

• AMSjobs: LICENSE INVALID errors in stderr are now reported in AMSjobs as errors (and shown in red).

r250805:

• AMSinput: add WB97M-D3(BJ) for ADF, use ω in menu instead of W for WB97.

r250804:

• PLAMS: Fix for GridRunner which causes some SLURM/PBS commands to silently fail and jobs to be incorrectly awaited.

• GUI and CRS: Fix writing permission issues with the license check for CRS utilities (like property_prection) on Windows.

• GFN-FF and GUI: Do not write any cell shifts for bonds to let the GUI figure them out itself. This fixes the bond visualization issue for periodic GFN-FF.

r250728:

• ParAMS: Fix in results importer: import charges from a PESScan when CalcPropertiesAtPESPoints is set.

• ADF: FOCDFT should not be used with GW. Now checked.

r250725:

• BAND: Fix a problem for PEDA calculations, using a frozen core and a small basis set. For instance Au with a SZ basis has more core functions than valence functions. The effect of the bug was unpredictable.

r250724:

• GFNFF: Fix a bug that causes periodic GFNFF to include too few neighbor cells in the non-bonded interactions. The bug may cause a simulation to explode if the simulation box size is close to or larger than the non-bonded interactions cutoff.

r250717:

• AMSinput: Fix the basis set check to no longer be very slow when specific input options are selected, such as a calculated Initial Hessian.

r250714:

• BAND: Prevent array index out of bounds issue for DFTHalf calculations. In practice this bug fix seems to have no effect, but this may depend on the hardware and or calculation.

r250711:

• GUI: fix issues with opening external programs (like the terminal) from the GUI on Linux. This was because of paths added to the LD_LIBRARY_PATH in the GUI start script, this is no longer needed.

r250710:

• AMSjobs: fix issue with saving the comment field when a previous comment edit was cancelled via the X button.

r250707:

• AMSinput: improve XRD plotting performance.

r250703:

• AMSspectra: make sure no units is set for TD-CDFT curves like the Dielectric function.

r250702:

• AMSmovie: keep ams.rkf file open to speed up things for big trajectory files. Only for non-running jobs for now.

• AMSinput: ADF SOLVATION key should not be in the ADF Expert keys.

• PLAMS: Fix for loading multi-jobs from a .dill file created with PLAMS<2025

r250626:

• ParAMS GUI: expert options for Machine Learning were not showing.

• ParAMS GUI: change error to warning for entries that are not used for training.

• ParAMS GUI: make labels showing origin of prediction data shorter so they will be visible.

r250624:

• ParAMS GUI: also show predicted results for validation set.

r250619:

• AMSjobs: do not detect errors in test job.

r250618:

• AMSinput: make run script check more robust (avoiding error can’t read “gin(ams.moleculardynamics.thermostat.type)”: no such element in array).

r250617:

• libbase: update json-fortran library to 9.0.3 to avoid potential stack overflows on Windows.

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)¶