Changelog¶

r261009: AMS2026.107 released (Oct 19th, 2026)¶

r261009:

AMSinput: correctly import Bond Boost detection chains, distance limits and distance restraints from run scripts and input files.
GUI: avoid duplicate error dialogs when reading AMS and engine results from the same job.

r261008:

ParAMS: update systems, dependent records and expressions when renaming JobIDs containing glob characters.
ParAMS: match reference engine identifiers literally when clearing dependent reference values, preserving values for unrelated engines.
ParAMS: correctly clear dependent reference values for JobIDs containing spaces or special characters.
GUI: show a startup error when macOS blocks access to files needed.
ReaxFF: Restore “Lv” as the element identifier for the special Li+ element type in CHONSMgPNaFBLi-e.ff
ADF: Avoid unnecessarily opening basis set files read-write. This used to generate significant extra load on NFS servers and could cause errors when the atomicdata directory was mounted read-only.
ParAMS: prevent reusing engines with different nested settings or case-sensitive resource paths.
AMSspectra: preserve conformer weights in uncoupled NMR spectra.
AMSspectra: restore original spin-spin coupling constants when resetting NMR equivalence settings.
AMSspectra: apply reference and scale settings to chemical shifts in imported NMR peak tables.
AMSspectra: fix showing and hiding SDF conformers when other spectra are loaded.
ParAMS: clear dependent reference values after changing a reference engine in AMSinput, while preserving values for equivalent settings.
ParAMS: preserve system identifiers when editing existing systems in AMSinput.
AMSspectra: retain source filenames for every curve in imported multi-curve data, avoiding errors when opening NMR tables.
AMSview: plot cumulative line and plane integrals at the correct interval endpoints.
AMSview: correct two-point line sampling and match displayed plane extents and sampling grids to numerical integration.
AMSview: cancel pending line and multi-isosurface updates when resetting or opening a file, preventing errors that stop subsequent updates.

r261007:

GUI: show a startup error with the license path and permission guidance when macOS blocks access to an existing license file.
AMSinput: correctly import complete negative, multi-digit and fractional system charges.
AMSinput: remove all transition-state reaction coordinates referring to deleted atoms and preserve the remaining coordinates when deleting entries.
AMStail: avoid freezing when following large, growing log files.
AMSspectra: retain spin-spin couplings from every conformer in averaged NMR spectra.
AMSspectra: fix missing source filenames in averaged PVDOS tables.
AMSspectra: preserve valid zero averages when averaging equivalent NMR shieldings.
AMSspectra: fix opening vibrational spectra with zero broadening.
AMSspectra: use only the calculated spectrum when optimizing overlap with experimental data.
AMSspectra: use only the calculated spectrum when optimizing overlap with experimental data.
AMSmovie: correct ChemTraYzer event bin boundaries and retain final bins without events.
AMSlevels: prevent stale fragment spin occupations from affecting subsequent orbital diagrams.
AMSgraphs: fix sampled curves containing extra or incorrect points and stop plotting curves with mismatched lengths.
AMSkinetics: include every full-coverage initial state in generated Zacros jobs.
AMSkinetics: generate valid Zacros fixed-site initial states for monodentate and multidentate species and avoid gas/surface species name collisions.
ParAMS: preserve entries depending on multiple JobIDs when distributing training and validation data per JobID.
ParAMS: match predictions, loss contributions and suggested weights to dataset expressions when result entries are reordered.

r261006:

GUI: fix delayed popup menu actions on macOS 27.
autolicense: show and save detailed diagnostics when the final license check fails, with copyable error details and guidance for macOS folder access errors.

r261001:

GUI: suppress the harmless sandbox_extension_issue_file_to_process warning when starting GUI modules from the terminal on macOS 27.
GUI: fix modal dialogs opened from menus freezing the application, for example Select Within Radius in AMSinput. This fix is required for the GUI to run on macOS 27.

r260930:

MLPotential: fixed a minor bug in which an incorrect input was ending up in the mlpotential.rkf file.

r260929:

ADF: improve COSMO for surface points with very low weight
AMSpackages: Only “clean”, “env”, “install”, “refresh”, “remove”, “update”, commands will refresh the pkgrc file.
AMSpackages: The pkgrc file will not be written during batch scheduler jobs, to avoid excessive writes during large batches.
AMSpackages: If the pkgrc file is read-only, no writing will be attempted.

r260925:

AMSpackages: fix a bug in the debug interface.
AMSpackages: explictly don’t allow user and shared package directory to be the same, to prevent accidental modifications.
AMSpackages: fix a bug where the permissions for a package directory root file were always set to user only after modifications.
AMSpackages: The CLI will no longer output progress bar information when not writing to a terminal.

r260924:

AMSinput: avoid recursive basis cache lookup, leading to the error ‘can’t read “refout(C)”: no such variable’.

r260923:

MLPotential: no longer requires refreshing amspackage rc file on each invocation.

r260922:

autolicense: rephrase error message from ‘No responding server found’ to ‘Automatic license request could not be completed’.
amspackages: Fix crashing gui when using the –no-shared option.

r260916:

PLAMS: fix bug in ADFFragmentJob
PLAMS: fix incorrect docstrings in AMSResults
ADF: improve biconjugate solver COSMO
ADF: fix COSMO meth=INVER for excitations or response

r260911: AMS2026.106 released (Sep 15th, 2026)¶

r260911:

ADF: fix NMR in case in the ADF calculation analytical frequencies were calculated with XCFUN or LibXC
$AMSHOME/examples: add MLPotential examples.
AMSmovie: fix Temperature Profile graphs

r260910:

BBresults: Correctly format CSV data copied from tables. Handle postprocessing for trajectory index 0. Improve validation and error handling.

r260908:

GCMC: fix crashes in removal moves when multiple molecule types are defined.
GUI: add –help flag, and using -h / -help / –help will not show the window.
ReaxFF: fix incorrect results when multiple different ReaxFF engine instances were used in one Hybrid engine.

r260904:

Skills for AI agents included. See the skill documentation.
GUI: Drop the libXScrnSaver / libXss dependency on Linux.

r260902:

BAND: new NEWRESPONSE%OccRange/VirRange keys restrict the occupied/virtual band search in a response (NewResponse) calculation directly by band index (two indices, Lo Hi), instead of via ActiveESpace’s energy window. Useful e.g. to restrict a core-level response calculation to just the core orbital. Mutually exclusive with setting a real (non-default) ActiveESpace at the same time.
BAND: fix a bug in the response module (NewResponse) that could silently corrupt occupied-band energies when NEWRESPONSE%ActiveESpace (or NEWRESPONSE%OccRange, see above) excludes the lowest occupied bands from an otherwise contiguous search. Only relevant when the active-orbital window is narrow enough to skip the deepest occupied bands entirely – in practice, core-level (XPS/CEBE) response calculations restricted to just the core orbital, where it previously collapsed the response by orders of magnitude. Ordinary valence-range response calculations are unaffected.
BAND: new hidden NEWRESPONSE%BugFixes%FixOccVirOverlap key (default Yes) lets the occ/vir overlap fix above be switched off for a specific calculation, for the rare case where it trips pre-existing response-SCF numerical instability unrelated to the fix itself.

r260827:

AMSinput: fix importing atoms from unspecified text format (like paste some coordinates), end of line additions like adf.R=1.234 would cause a crash. Now they are ignored.
GUI: fixed documentation Fukui function in case it is defined with atomic charges.

r260825:

ADF: fix analytical frozen core Hessian.

r260820:

AMSinput: BAND Kspace details: grid type would reset (incorrectly) to Regular when Kspace was not auto.
scm.plams: cross-platform fixes for (un)pickling of molecules.
scm.plams: fix for 0 display value when using Xvfb backend for view function.

r260817:

MLPotential: fix supports-charges for FAIRChem models - these models do not support outputting individual atom charges.

r260814:

AMSmovie: make sure labels for analysis results (RDF etc) are not too long, causing issues with fonts.
GUI: fix issue with internal task handling, which could cause a task to fire multiple times unintentionally.

r260812:

AMSinput: fix potential issue with updating the ADF Basis panel using the Hybrid engine.

r260730:

ADF: fix in-house hybrid O3LYP, wrong parameters were used.

r260715:

Spreadsheet export: Fix incorrect unit of velocities for MD simulations.

r260703: AMS2026.105 released (Jul 7th, 2026)¶

r260703:

AMSPackages: fix concurrent reads of package metadata files on Windows.

r260702:

AMSPackages: fix concurrent writes of package metadata files.

r260626:

akf: make $AMSBIN/akf ams.rkf –print-skeleton print output.
autolicense: use the fastest responding license server is used instead of trying them sequentially. If none, the problems are shown much faster.

r260622:

AMSPackages: propagate timeout settings to pip and environment packages

r260619:

MLPotential: fix missing package error when amspkgrc missing/stale.

r260618:

AMSspectra: avoid crash when selecting NMR spectra again while an atom is selected.

r260616:

AMSmovie analysis (MSD, ACF etc): improve error handling and avoid crash with invalid inputs.
AMSmovie: fix the Graph -> Shift Curve… option

r260611:

GUI: Atom Details panel has buttons to Guess atom types only in AMSinput.
AMSjobs: do not allow multiple queues configurations to be editted at the same time.

r260604: AMS2026.104 released (Jun 8th, 2026)¶

r260604:

GUI and AMS: Fix potential issue with accepting invalid atomic symbols.

r260603:

ADF: Fix AOResponse with COSMO

r260602:

APPLE&P: Fix the atomtyper on Windows.

r260601:

AMSmovie: when calculating MSD with special atom properties, improve the positioning of the atom details panel.

r260528:

AMSjobs: the temporary directory made for a job is now made in SCM_TMPDIR if defined.
AMSinput: check the version of the .ams file being opened to avoid issues if it is not compatible.

r260522:

AMSmovie: Fix plot logscale range issues with invalid values.

r260521:

CDFT: Fix atomic symbols in the output of the FDL method when only one type of attack is chosen.
AMSspectra: DOS spectra from DFTB could have rediculous initial range for the energy axes.
AMSlevels: results from DFTB did not properly detect virtual energy levels, leading to inconvenient default energy range and wrong colors.
GUI: atom properties would not properly show / hide for all atoms.

r260518:

scm.conformers: missing scm.utils dependency added to package.

r260513:

GUI: Starting JupyterLab on Windows from the GUI will automatically be opened in the browser again.

r260508:

AMSview, AMSmovie: some preferences were not saved when quitting (like turning of the XYZ axis marker in the corner).

r260506:

AMSinput, AMSkinetics: minor fix for help text, last part for two help text balloons was missing due to typo.

r260501: AMS2026.103 released (May 4th, 2026)¶

r260501:

AMSview: avoid repeated menu seperator lines in the popup menu next to the shortcut buttons.
AMSinput: avoid potential crash when quitting.
AMSjobs: avoid losing status info for a job.

r260430:

ReaxFF: fix potential crashes in non-periodic runs.

r260429:

Bundle AI-friendly text version of docs in $AMSHOME/Doc/text
ChemicalSystem (Python): fix potential segmentation faults when calling reorder_atoms or add_hydrogen_atoms with invalid input.

r260428:

DENSF: fix NCI artifacts - isosurfaces on the periphery of the molecule

r260424:

AMSinput and ChemicalSystem: fix issue with cutting slabs from crystals with a single atom in the unit cell (fixes “Unable to auto-select a reference atom for slab constructions”).

r260423:

AMSmovie: fix issue with getting results from running jobs.
AMSjobs: fix issue with comment values not being cleared when rerunning jobs.

r260422:

AMSjobs: avoid hanging on reading job comments.
AMSjobs: avoid too many network connections errors when double clicking remote files in ASMjobs.

r260420:

PESExploration: fix issue with non-case-sensitive regions. All region options should be case-sensitive.

r260417: AMS2026.102 released (Apr 20th, 2026)¶

r260417:

AMSjobs: fix issue with running remote jobs with spaces in their name.
PLAMS: view function only tests alternative backends (like xvfb) when required
MLPotential: default spin multiplicity set to 1 for all FAIRChem models using OMol model task
ml_env: list does not display internal model names unless explicitly requested

r260416:

AMSspectra: Display spin-spin coupling of certain calculated heterogenous atom pairs, instead of ignoring them all (e.g. H-F).

r260415:

Conformers: Print clearer error messages when jobs fail in the Score task (fixes: “UnboundLocalError: local variable ‘duplicate’ referenced before assignment”)
AMSinput: fix certain menus closing immediately (like the DFTB parameter selection) on Linux
BAND or DFTB: fix possible crash with QTAIM (Bader) analysis BAND or DFTB (nao)

r260414:

AMSjobs: fix refresh issue of comments field for remote jobs after transfer of files
scm.utils: to_settings now returns an unindented string by default, and does not have the final return statement.

r260411:

AMSspectra: do not show mode info when no mode is selected in vibaration spectra (for example immediatly after opening a results file)

r260410:

AMSjobs: close the ‘Transfer To/From Remote’ dialog to cancel the transfer
AMSjobs: fix some messages in the logfile incorrectly triggering the error status, adn showing as red error lines
AMSmovie: avoid AMSmovie hanging when scrolling the log scale too much
AMSview: initialize new visualization tools with last used field, if any
AMSview: do not show transition fit/coulomb densities for unrestricted systems
AMSinput: change timeout on pre-optimizer from 10 seconds to 60 seconds
AMSinput: do not report unchanged spin polarization as changed when warnings for disabled items are turned on in the preferences
AMSinput: fix issue with partial bond guessing when bonded atoms are selected.
AMSinput: fix messages displayed (which remembered old filenames)
AMSbands: click in bandstructure now opens the orbital in AMSview
BBresults: fix issue with sweep point adding in locales that have a comma as decimal separator
BBinput: decrease window size on first opening to avoid issue where the window is larger than the screen and hard to resize
Bumblebee: fix a rare crash in Bumblebee if the running job was monitored by BBresults on Windows