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
r112756 QuantumEspresso: do not overwrite OMP_NUM_THREADS variable if it is already set
r112680 AMSinput: fix error about crs(savedruntype) not found that could pop-up when saving a job.
r112671 AMSjobs: status for fragment jobs was not properly updated for extremely fast jobs.
r112639 MLPotential engine, ForceField LAMMPSOffload: Fix message decoding errors on Windows.
r112627 Conformers: fixed a startup crash for users with non-ASCII characters in their license file.
r112552 BAND: Smaller threshold for atomic potenial. The bonding curve for very heavy elements (Z=100) could look bumpy. Also solves wrong implementation of the NuclearModel=Gaussian. In fact this used to be a Uniform model.
r112549 ADF: Fixed a bug with the storing of GW energies into the rkf file.
r112518 IRC: Fix a bug that causes a "File already exists" error at the end of IRC job.
r112501 AMSview: enable opening of explicit vtk file with .rkf file (open the .vtk file first).
r112483 AMSpackages: Prevent UnicodeDecodeErrors when installing python packages.
r112481 AMSinput: make --help work (not crash).
r112453 AMSinput: add IntegerAufbau option in SCF convergence details, and hide occupations key from expert options (as it will be ignored if used).
r112437 Quantum Espresso engine: fix default for occupations.
r112314 AMSmovie: MD analysis graphs which include many atoms now have a more reasonable name in the legend.
r112288 AMSmovie ChemTraYzer2: headers for the bottom table could be missing on some systems (depending on screen layout)
r112282 BAND: Print AIM deformation Charges when available and make them depend on the fragment setup.
r112277 AMSinput: fix the regions option "Add region in same way to identical molecules" when non-standard molecules are used.
r112268 AMSinput: fix bonds for small unit cells when using the "Map Atoms To ..." feature.
r112249 ADF: GW bug fix. Incorrect Fermi energy was used. Also affects BSE.
r112242 AMSinput: fix typo in new preset code leading to the preset code not to recognize the task used.
r112227 BAND: Prevent crash when using Basis%Foder in band with an absolute path.
r112209 AMSinput: option to avoid question about only pre-optimizing selected atoms each time.
r112200 AMSinput: fix generating non-trivial 2D supercells.
r112199 AMSinput: preset handling improved (no longer overwrites user changes, much easier to use). Check the GUI documentation for details.
r112181 BAND: With AIMCriticalPoints do not only calculatte the deformation AIM charges (derived from the deformation density), but also the total ones (calculated from the total density).
r112173 ForceField/OLED-deposition: Fix LAMMPS neighbor list overflows for large cutoffs with UseGPU.
r112147 chemtrayzer2: made reaction filtering criteria stricter: now, to remove a reaction from the set, it must have the same reactants and products (previously true) and also each reactant-product pair must contain the same atom indices. this prevents a subtle issue related to when a reaction takes place within another reaction.
r112140 AMS: Fixed a bug that would cause a 'ERROR: Multiple instances of the singleton engine' error with a TransitionState task.
r112136 AMSinput: when a preset is defined setting the XC, do switch to this preset value when switching modules (instead of switching to LDA).
r112109 AMSmovie: analysis legends were not complete, missing atom names.
r112091 AMSinput: suggest better name when saving a preset.
r112080 BAND/DFTB: Initialize variable in MultiStepper. No known effects.
r112077 AMSinput/ParAMS GUI: make sure always a full file path is used pointing to the ReaxFF force field file.
r112075 ParAMS GUI: avoid crash when reading an unexpected formatted ReaxFF force field file.
r112021 AMSview: fix display of KPoints in orbital labels for periodic systems.
r112012 AMSmovie: Fix Chemtrayzer2 on Windows to generate useable csv files./td>
r112008 AMSmovie: Fix unit conversion for the energylandscape plot when using the relative energy option.
r112002 AMS: Fix the FIRE optimizer so it can work with a fully frozen system.
r111998 GUI: Fix atom label resizing with a multiview enabled (e.g. AMSinput multiview or AMSmovie energylandscape).
r111996 AMSinput: allow fixed region constraints also for GCMC jobs.
r111942 AMSinput: Improve feedback of running the APPLE&P atomtyper.
r111918 AMSmovie: Fix visualization issue when El and Eh ReaxFF elements were shown in combination with regions.
r111911 AMSspectra: Unit inversion for the broadening value is improved and reversible.
r111908 GUI: Handle invalid input in the graph options when the Enter-key is used to confirm.
r111868 AMS2023.101 released (Apr 4th, 2023)