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) |