| Revision |
Description |
| r121094 |
AMS2023.105 released (Apr 22nd, 2024)
|
| r121093. |
GUI: Fix tools and other GUI modules that are started from the GUI on MacOS. |
| r120994. |
AMS driver: Crash when optimizing lattice for some systems with no cross cell bonds. |
| r120870 |
AMSspectra: reading GW data such that GW spectral function can be shown. |
| r120859 |
GUI: do not fail reading ams.rkf with missing GW info. |
| r120662 |
AMSbands: show special points on phonon curves that will open a movie with the mode when clicked. |
| r120548 |
AMSspectra: Fix using remembered units for MCD spectra |
| r120447 |
AMS driver: fixed an issue where the GCMC task did not stop properly when requested via the interactive input file |
| r119941 |
AMSinput: dummy atoms attached to two or more atoms would be considered Centroids. This means there position would update when opening a saved .ams file, or when used via the structure tool. As a result the structure tool would add bidentate structures in a wrong position. Now dummies need to be explicit Centroids (made via Edit -> Add Centroid) to be considered Centroids. |
| r119877 |
Shake: Exclude frozen atoms from Shake constraints during MD and FIRE optimization. |
| r119799 |
AMS driver: fix crash with iterative PES point characterization when NSCM exceeded the total number of modes of the system |
| r119703 |
AMS driver: PESScan for cell scans of 1 atom systems can now be visualized in AMSmovie |
| r119700 |
ADF/BAND: fix issue restarting the engine from interrupted jobs using the EngineRestart keyword |
| r119618 |
Conformers: fix removing dependency of Crest on DFTB license. |
| r119207 |
PLAMS: fix retrieving the CRS database path on Windows by using the SCM_PKG_ADFCRSDIR environment variable. |
| r119157 |
AMSinput: fix tracing changing coordinates in Coordinates panel after selecting atoms. |
| r118995 |
ADF: bug fix in case of 1 SCF iteration in case of metaGGA or metahybrid functionals. |
| r118561 |
AMSinput: saving for QE/VASP was very slow due to generation of atom types by region. |
| 118437 |
BAND/DFTB: improved text output for thermodynamical data after a Numerical Phonon run. All numbers used to start with a leading zero, giving no information. |
| r118002 |
AMS: Fix for BondBoost removing expired restraints. |
| r117986 |
AMS: Another fix for BondBoost that did not work with multiple moving restraints. |
| r117924 |
AMS: Fixed a bug that affected MD BondBoost when multiple bond boosts were active at the same time. Without the fix, activating a new boost would remove the previously active ones. |
| r117662 |
ADF: Small fix for calculation of memory usage to reduce the number of independent tasks for numerical differentiation. |
| r117573 |
ADF: Fixed bug excited state gradients in case of zero beta electrons. |
| r117524 |
AMS: Fixed a bug in the SCMGO optimizer. |
| r117437 |
BAND: New input options for Hubbars, specify for atom (element) or for region. Not yet gui supported. |
| r117362 |
BAND: fix illegal memory access issues. This should improve cross platform stabiltiy. |
| r117256 |
AMSjobs: never save .pid file with status unknown. |
| r117239 |
AMStail: add some error checks, hopefully preventing AMStail hang (not sure, could not reproduce the isssue). |
| r117220 |
AMSinput: make sure no empty LoadSystem keys are written. |
| r116992 |
AMSspectra: Use "Wavelength" as axis label if a length unit is used as energy equivalent. |
| r116943 |
ADF/BAND: Fix some uninitialized variable issues to improve cross platform stability. This may potentially influence results from the tau-HCTH functional. For BAND it is also checked that the non collinear option does not allow for energy gradients. |
| r116820 |
Documentation: Fix missing term in the formula for the electron energy density in the band documentation. The code itself included already the term. |
| r116812 |
BAND/DFTB: Allow for a larger number of symmetry operators, being useful for periodic calculations with large super cells. This prevents in such cases the error: Failed to detect system symmetry. Falling back to NOSYM.... |
| r116757 |
AMSjobs: do not start monitoring jobs with status unknown just by getting the job status (caused slow-down in AMSjobs display while not needed). |
| r116754 |
AMSjobs: the toggle to switch between job list and directory display caused triple full refreshes, slowing down the joblist mode especially. |
| r116673 |
AMSview: fix calculating fields via AMSjobs (for example on some remote machine). |
| r116663 |
ADF: resolve a memory leak in the AOResponse code used with a hybrid functional. |
| r116577 |
BAND: reduce available memory leaked by band during geometry optimizations. Jobs could crash because running out of memory after many steps. |
| r116289 |
GUI: avoid crash when right clicking an input option in some other GUI module than AMSinput. |
| r116284 |
AMSinput: fix menu coloring for thermostats and barostats. |
| r116281 |
GUI: fix check for plams unit, could cause crash for example when importing run scripts due to unrecognized units. |
| r116154 |
Engine ASE: Allow relative path for the specified calculator file. |
| r116019 |
e-Reaxff: undo the previous change because it was apparently a bug present only in the version used to obtain published results in the 2016 paper. More recent e-Reaxff version do not contain it. |
| r116002 |
e-Reaxff: fix a bug that resulted in the electron-electron repulsion being underestimated. With this fix it should now be possible to reproduce the literature e-Reaxff results. |
| r115871 |
ADF: fix in case of CalcOverlapOnly writing the overlap matrix to TAPE15 in Matrices%Smat. This option CalcOverlapOnly may be useful for external programs like SHARC. |
| r115785 |
AMS2023.104 released (Oct 9th, 2023)
|
| r115784 |
AMS: Fix a bug which made the System%SuperCell input key inadvertently change the atom symbols from those specified in the Atoms block. This bug made several MD features (such as Shake constraints) fail to match the expected atoms, causing the simulation to silently run without constraints. |
| r115782 |
AMS MD: Fix several bugs in the analyze_cosine_shear script. The script now no longer requires atomic velocities to be stored in the trajectory, relying instead on the precomputed MeanCosineShearVelocity. The reported shear parameter was also previously incorrect, especially for systems with constraints. |
| r115779 |
AMS MD: Fix incorrect normalization of the CosineShear FlowDirection vector. The bug only affected simulations using a non-default FlowDirection which was not a unit length vector. |
| r115750 |
ADF: Synchronize automatically generated atomic fragment files between MPI rank to avoid generation of invalid fragment orbitals in some types of calculations on some machines. This has not been observed before in the released AMS versions but is theoretically possible. |
| r115729 |
ADF: fix values of the Iring and MCI aromaticity descriptors for the spin-unrestricted case. There was a wrong 2^(n-1) denominator used, where n is the number of atoms in the corresponding ring. |
| r115718 |
Params GUI: fix importing issue leading to duplicated system header error, bug was introduced in r114856 |
| r115689 |
AMSinput: fix check that incorrectly complained about the hyperfine interaction with unrestricted calculations. |
| r115446 |
ADF: UnrestrictedFragments cannot be used with ROSCF. ADF will now stop in this case. |
| r115434 |
AMS driver: geometry optimizations with FIRE where all atoms are frozen no longer cause errors in AMSmovie |
| r115380 |
AMSinput: check M3GNet is installed when trying to use it via AMSinput, and offer to install it if not found (via the package manager). |
| r115352 |
ADF and BAND: fix (workaround) Grimme DFT-D4 dispersion for elements
with 86 < Z < 95. Incorrectly assumed that DFT-D4 parameters
existed for elements with 86 < Z < 95. Like for Z > 94 workaround is to use the parameters of the lighter 6th row
homologues (Z=Z-32) and raise a warning. |
| r115284 |
AMSinput: fix saving a preset via the main menu in AMSinput, saving via right click on an option did work fine. |
| r115194 |
AMS driver: fix bug with BondOrders Method=Guess and engines that would always produce bond orders (FF engine) |
| r114996 |
Apple silicon version: the license code did count all cores instead of high-performance cores only. |
| r114857 |
FCF: fixed a bug that occured for diatomic molecules. |
| r114856 |
Params GUI: fix importing multiple structures via shortcut, did not import the proper coordinates in some cases like basin hopping results. |
| r114709 |
ADF: Fix ADF if in AMS Properties%OrbitalsInfo is requested. |
| r114653 |
AMSinput: fix issue with New when multiple molecules are present. |
| r114594 |
AMSview/BAND: LDOS visualization was problematic with spin unrestricted calculations. |
| r114570 |
GUI: Fix an issue with checking installed packages in the GUI (e.g. using QE in AMSinput) when there is a newline character in an environment variable. |
| r114565 |
AMSinput: improve PES scan coordinate scans (reordering atoms would break the PES scan setup). If you have saved files using PES scans per coordinate, check to see if your input is still correct (in some cases the wrong atom might be scanned). |
| r114559 |
ParAMS GUI: when importing jobs into the ParAMS GUI, reuse an engine if possible. |
| r114556 |
ParAMS GUI: Increase default geometry optimization iterations from 20 to 30 to match the Python ResultsImporter default. |
| r114554 |
ParAMS GUI: importing multiple jobs with same engine did mess up the engine IDs, now a new engine for each job is made. |
| r114549 |
PLAMS/ParAMS: fix incorrect unit when getting results from Cartesian coordinate PES Scans. |
| r114546 |
AMSdos: fix bug when showing multiple PDOS curves at the same time using the mirror-beta option. |
| r114542 |
GUI: fix error in cleanup after a job when running with SCM_DEBUG set. |
| r114527 |
AMSmovie: better handling of showing result from crashed IRC/NEB/PES/GCMC calculations (not switching to accepted geometries only as data to display those will typically be missing). |
| r114497 |
ADF fix: LOCORB not implemented in case of spin-orbit coupling. Fix is to ignore the key instead of stopping with unclear error message. |
| r114487 |
AMSspectra: fix backwards compatibility with .t21 files. |
| r114428 |
AMS: Make MD calculations with lattice deformations fully restartable. |
| r114344 |
BAND: Do not disable DOS when using the technical key Programmer%StoreOrbitals is no. |
| r114274 |
ADF: Replace dsyevx with dsyevr when creating Lowdin basis with unrestricted molecular fragments. Such calculations sometimes stop with basis orthogonality errors due to faulty MKL's version of dsyevx. The problem is likely caused by a very high degeneracy of the fragment overlap matrix in these calculations. |
| r114206 |
AMS2023.103 released (Aug 7th, 2023)
|
| r114170 |
AMSinput: Fix crash when trying to find the QE pseudo potential dir when there is no local QE installation present. |
| r114112 |
AMSmovie: Fix performance issue with graphing molecule counts for MD simulations. |
| r114032 |
ADF Fukui descriptors: proper fix for amsreport Fukui descriptors computed using QTAIM partitioning. |
| r114019 |
ADF Fukui descriptors: undo the r113961 change below because it breaks QTAIM charges for all other things. A separate fix for the Fukui descriptor is pending. |
| r114012 |
GUI: Fix an issue with the Swish-E based search feature on Apple Silicon. |
| r113998 |
BAND: Some GTO basis sets did not match those from basissetexchange.org. |
|
| basis | missing | wrong | removed |
|---|
| CC-PVDZ | Kr | Mg | |
| CC-PVTZ | Kr | Mg | I |
| CC-PVQZ | | Mg, Zn, Kr | Z>Kr |
| CC-PV5Z | | Mg,Zn,Kr | Z>Kr |
| CC-PV6Z | | | |
| CC-PWCVQZ | Ar,Br,Co,Cr,Cu,Fe,Mn,Ni,Sc,Ti,V,Zn | Si,S,P,O,N,F,Cl,C,B,Al | |
|
| r113992 |
GUI: Fix the location for temporary files inside SCM_TMPDIR for different users on Windows (e.g. AMScrs temporary results could clash between users). |
| r113961 |
ADF Fukui descriptors: Fix a bug with atom order of Fukui descriptors when the internal order of atoms is different from the input one. |
| r113872 |
GUI: Fix an issue with Packmol on Apple Silicon. |
| r113869 |
ADF: Do not stop calculation in case of spin-orbit coupled calculation in which BondOrders are requested, instead only show warning. |
| r113752 |
AMS2023.102 released (Jul 17th, 2023)
|
| r113744 |
AMSinput: BAND NEGF: treat empty bias potential as 0.0, did lead to weird unit conversion error. |
| r113600 |
AMSinput: with multiple molecules, make sure the active molecule is properly shown (in bold and bigger letters in the label). |
| r113537 |
AMS MD: Shorten variable names written to the trajectory by ApplyVelocity (from MeanEngineXForceRegionName to MeanEngXFrcRgnName) to support region names up to eight characters long. Longer region names will be truncated. The original title of the variable including the full region name is written to a separate metadata variable with a (title) suffix. |
| r113521 |
Workflows: Fixed opening HDF5 OLED workflow result files in AMSview on Windows. |
| r113499 |
ADF NCI: Fixed a bug that resulted in DenSigned having the wrong sign. |
| r113466 |
GUI: refine previous change: let user select where to save examples with Help->Copy Examples (and renamed to Copy And Show Examples). No more SCM_EXAMPLES env var. |
| r113461 |
GUI: the Help -> Examples menu has been modified to Help -> Copy Examples. This avoids messing with the distribution, especially on macOS. The Examples will be copied to $HOME/AMS_Examples with a version number appended. You can select your own prefered location using the SCM_EXAMPLES env var. |
|
| r113438 |
AMSview: when recalculating fields, update related defaults (like color ranges), unless user made changes to them. |
| r113359 |
Fix an issue with including files >4Mb using the @include directive in input files. |
| r113349 |
OLED properties: fix a bug with ions not having an actual charge when using the Relax "None" and "Neutral" option for calculating vertical IP/EA |
| r113327 |
AMSmovie: Fix the sign for the volume graph. |
| r113282 |
ParAMS GUI: Fix cmd window popup on Windows when importing certain job types. |
| r113256 |
Windows: Fix result file conversion via PLAMS for some formats, used for example when importing jobs in ParAMS. |
| r113227 |
MLPotential: M3GNet no longer uses all available GPU memory and parallel settings are improved. |
| r113219 |
AMSview: Add two fields in case of doing a charged periodic system with band (Neutralizing density and Homogeneous density). |
|
| r113201 |
AMSinput: NBOs and NLMOs will be saved on a file name nbo-nlmo-adf.rkf. |
|
| r113195. |
BAND: Increase maximum number of semaphores. Relevant for machines with 128 cores or more per Shared Memory node. (Physical nodes may be split into several Shared memory nodes). |
| r113183 |
Windows: Force MKL to use 1 thread because Intel OMP has a CPU affinity bug on Windows with more than 64 cores. |
| r113153 |
AMSinput: when opening a fragment job, ignore that it is a fragment so occupations etc can be modified. |
| r113082 |
ADF: Improve error message regarding SOPERT in case of Excitations%OnlySing or Excitations%OnlyTrip.
In case of perturbative inclusion of spin-orbit coupling for excited states both singlet and triplet excited states should be calculated. |
| r113062 |
AMSinput: when opening an old .ams file with info for multiple molecules, properly update the charge. |
| r113034 |
AMSview: the default grid should extent 4 Angstrom. The Grid Details extent was correct (but you needed to change something to use that). |
| r113020 |
AMSinput: fix run script when using NBO analysis of EFG/NMR, the original adf.rkf file was deleted. Now it is present (or present as 1-adf.rkf, check the run script). |
| r113004 |
Increase the limit on the number of shared arrays to avoid a "Too many shared arrays" error when uding AMS with rdkit. |
| r112990 |
BAND: Error when using regions and stress. The final message would be ERROR: KMatrixIOModule: matrix not shared. The error was caused by A1LatticeStrainsModule: lattice strain breaks symmetry. |
| r112930 |
AMSinput: Avoid incorrect newresponse block in BAND run scripts with hybrid engine. |
| r112920 |
AMSinput: Fix issue with switching from and back to the Hybrid engine main panel. |
| r112912 |
AMSinput: Avoid crash after using Edit -> Delete Molecule when the Coordinates panel is visible. |
| r112894 |
AMSinput: CDFT excited state reference ground state file could not be selected. |
| r112842 |
AMSmovie: Fix gradient and force atom vectors. |
| 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)
|