Bug-fix changelog

Bug-fixes and improvements to the latest major release, with the latest changes listed first. The revision number corresponds to that of the bug-fixed binaries.

Revision Description
r240621 AMS MD: Fix checking of Deformation input options TargetLength and LengthVelocity. Negative values of TargetLength were silently ignored instead of causing an error, and using LengthVelocity could potentially make AMS crash on start-up.
r240621 Fix issue with symlinks to a missing lstopo executable.
r240621 Changed development versioning scheme to rYYMMDD
r122243 PLAMS: Apply fix to AMSRedoxScreeningJob disable rerun prevention for ADFCOSMORSCompoundJob.
r122217 ADF: fix memory leak in ADF engine that could cause out-of-memory issues for jobs that called the ADF engine many times (e.g. MD). Also improved performance of input reading for the ADF engine.
r122119 ParAMS GUI: Fix potential issue with the unit preferences used for importing results.
r122055 AMS2024.102 released (Jun 10th, 2024)
r122022 QE: Fix a bug in the startqe script which made QuantumESPRESSO property calculations fail to start when running across several nodes under SLURM. Non-SLURM systems are still affected by a related issue, causing QE to use too many OpenMP threads for the property programs in multi-node runs, slowing them down. This can be worked around by setting the OMP_NUM_THREADS environment variable appropriately.
r121911 ParAMS GUI: do not modify the ParAMS engine when one is defined but no parameters are used.
r121906 PLAMS: Fix a crash in the AMSRedoxScreeningJob recipe.
r121893 QE: Fixed an issue with the QuantumESPRESSO engine giving wrong results if the symmetry of a system broke during the lifetime of a worker. The underlying issue was that the QE engine did not redetermine the k-points upon symmetry breaking. The actual bug has been fixed in the 7.1-115 version of the QuantumESPRESSO package installable via AMSpackages, so updating the package will fix the issue also in AMS2024.101. This revision only updates the reference output of the LatticeOptimization example, which has changed slightly due to the changes in QE.
AMSdriver: Fixed an issue with the EngineDebugging%ForceContinous PES not working anymore.
r121878 AMSinput: QE DOS panel was only reachable via the More button, the menu entry was missing.
r121858 APPLE&P: fixed a bug that would make assignment of atom sub-type incorrect in some rare cases.
r121845 Engine ASE: PerformanceClass is no longer initialised randomly when not present in the input.
Engine ASE: The File keyword in the Engine ASE block now works with any filename, while previously an error was reported if the extension was not .py.
ParAMS: Fitting with NequIP now works also for jobs with different numbers of atoms.
r121831 ADF and Band: Show printed atomic coordinates in input order in case of QTAIM.
r121827 AMSview: Show QTAIM CP and BP coordinates in balloon text in Angstrom (instead of Bohr).
r121748 AMSinput: Fix the "Builder" that fills a periodic box with molecules, which would give an integer overflow error.
r121739 PLAMS: Allow small deviations from orthorhombic cells in the packmol_on_slab function.
r121731 AMSmovie: Fix the Filter Categories menu option for Reaction Discovery results on Windows.
r121698 AMSdriver: CopyRestartTrajectory was broken in combination with molecular gun.
r121687 AMSinput: DFTB NEGF remove potential button was broken.
r121666 AMSinput: make molecule gun work with simple active learning.
r121572 Active Learning: Decreased default value of MinR2 gradient checker to 0.2. This helps to prevent the AL loop from getting stuck when starting from geometry-optimized structures.
r121505 Active Learning: Prevent "TypeError: unsupported operand type(s) for *: 'NoneType' and 'float'" crash for failed reference calculations when evaluating gradient accuracy.
r121499 AMSkinetics: fix help balloon for temperature runs.
r121492 AMSmovie: For EON results with an energy profile, for fragmented states, show the correct amount of molecules in the molecule formula label.
r121477 AMSspectra: Fix opening multiple files that are similarly named.
r121446 AMSinput: options called _Space where showing that should be blank lines.
r121436 GUI: Save with the correct extension on Linux when more options are possible (e.g. when exporting images).
r121375 AMSinput: Fix flickering issue when using the new Show Info Axes and Planes info panel.
r121343 AMSinput: Fix keybindings, such as the delete and element hotkeys, after changing certain visualization options (e.g. the 3D view options).
r121331 ADF and BAND: fix for OPBE Grimme3 zero-damping.
r121326 Params gui: make sure copy of molecule structure works when using Copy with focus on the molecule window.
r121288 Params gui: fix display of datapoint markers in plots on Windows.
r121277 BAND: Reduce non shared memory usage for BAND MetaGGA gradients. Band could crash during xc part of the energy gradients for systems with many atoms.
r121275 AMSview: fix picking up atomic vectors automatically.
r121256 AMSinput: allow spinflip spin-orbit calculations with BAND.
r121211 BAND: For non collinear calculation print the atomic magnetization (using Hirshfeld weights) in the text output.
r121187 AMSmovie: Fixed plotting the MD Property -> Step curve.
r121175 FlexMD: Fixed some bugs. Can now compute RDF for big systems.
r121172 Analysis: Fixed an overflow bug in the RDF
r121099 AMS2024.101 released (Apr 25th, 2024)