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.
|r91038||AMSspectra: interacting with offset or scaling would show all conformer curves when only average curve should be shown|
|r91028||AMSspectra: fix remembering the width of the broadening function. Opening the same spectrum again could generate a different value, depending on the units used on the X axes.|
|r91018||BAND/AMSinput: Allow the user not to store the DOS per basis function. For large super cells this may be very expensive. See storeDosPerBas in band Band Expert panel.|
|r91014||AMSinput: fix name displayed in preoptimizer (would shoow ReaxAMS instead of ReaxFF, etc)|
|r91010||AMSinput: fix packmol builder with non-orthogonal cells, removing too many atoms in the final step.|
|r90976||AMSinput: update DIM/QM GUI panel on method change. No longer ask to update the full system after a DIM/QM calculation.|
|r90965||AMS: Geometry optimizations with the quasi-Newton optimizer will be performed in Cartesian coordinates by default when a fast engine is used.
The delocalized coordinates can be very expensive compared to the engine.
|r90956||AMS driver: fix issue with input reading of the NEB%Parallel block during NEB restarts|
|r90919||AMSinput: avoid crash in Z-matrix panel when less then three atoms are present.|
|r90912||GUI: fix opening KFBrowser via the SCM menu, and AMSmovie now will not open logfiles any more for AMS jobs.|
|r90880||GUI: starting a module that was already open sometimes started a new module with the same file open. Fixed.|
|r90861||AMSspectra: fix reading old raman spectra (from .t21 files)|
|r90821||AMS2020.102 released (Januari 12th, 2021)|
|r90820||AMSinput: input key names for most keys were missing in the AMSinput search database.|
|r90802||DFTB: the fix r90772 introduced a bug for response DFTB when using more than one node.|
|r90790||AMSinput: fix test when using dispersion correction with heavy elements (did produce an incorrect warning message when saving the job).|
|r90782||GUI: When using the Intel Ice Lake integrated GPU, clicking on atoms or bonds can select the wrong ones. This change attempts to fix this.
An alternative solution is to use software rendering, which can be enabled by adding SCM_OPENGL_SOFTWARE to your Windows environment variables with value 1.
|r90772.||DFTB: Orbitals coefficients wrong for systems with multiple k-points when using more than one node. This affects only the plotting in amsview of the orbitals and density. It also affect QTAIM for DFTB.|
|r90744||GUI on non-MacOS: on macos Big Sur dark/light mode fix only for mac version.|
|r90738||BAND: low level kf-error about reading occup variable. Only observed for DTB-1/2 calculations.|
|r90736||GUI: on macos Big Sur the GUI was only usable (readable) in light mode.|
|r90719||AMS driver: fixed size of the Gradients variable in the ams.rkf History section for geometry optimizations with constraints using the Quasi-Newton optimizer|
|r90642||AMSoutput: make sure to open the main output file instead of CreateOutputs when started via the SCM menu (with no local file selected)|
|r90612||KFBrowser: the reported size of a variable is now the actual numer of elements (instead of the reserved size).|
|r90603||KF library: Update the number of used elements in a KF variable after writing less data than there was.
Before this change, writing n elements to a pre-existing variable of length m (n < m) did not update its used elements count if it was already larger than n. After the change it will be set to n regardless of its previous value. This should, for example, fix issues when performing a restart from an ams.rkf file from MD calculation in which some atoms were removed from the system.
|r90572||DFTB: Orbital coefficients possibly wrong when using more than one node. TDDFTB results would always be wrong when using more than one node. (A node is not a core, but rather a physical computer)|
|r90559||AMSinput: when setting up a job for the Hybrid engine, # dependencies lines where missing (if needed for a restart).|
|r90528||AMS MD: Fix fractional coordinate handling in the AddMolecule feature (molecule gun) for non-3D-periodic systems.
This affects the FractionalCoords and FractionalCoordsBox input options. The components corresponding to non-periodic dimensions are now correctly interpreted as absolute values in Ångströms as documented. This also includes a fix to performance issues with large values of NumAttempts.
|r90525||ReaxFF: Re-enable OpenMP parallelization in AMS.
All calculationd done using the ReaxFF engine in 2020.101 accidentally ran with disabled OpenMP parallelization.
|r90523||ReaxFF: Reset charge solver when running with disabled predictor and no previous calculation to restart from.
This affects calculations done through the pipe interface (AMSWorker class in PLAMS). Before this change, running multiple independent calculations through the same AMSWorker object caused minor numerical noise in the calculated charges. Setting ReaxFF.Charges.Predictor.Type to "None" now guarantees that the results will be exactly reproducible regardless of any previous calculations.
|r90510||AMSview: Fix opening non-kf files, issue was introduced in r90305.|
|r90485||License code improvement.|
|r90483||AMSmovie: Fix error with active MD replica graphs when no other graphs are present.|
|r90458||Reaxff: Fix a bug triggering ACKS2 error for the Eh pseudo-atom.|
|r90431||AMSinput: Fix polymerbuilder cap with a structure (other than H or None).|
|r90428||ADF and BAND: Workaround precision issues LibXC REVSCAN and REVSCAN0 functional.
However, this does not solve all numerical issues for these functionals calculated with LibXC.
|r90415||AMSmovie: Fix issue when reading MD properties for non-rkf result files (error message: can't read "ix").|
|r90405||AMSmovie: Fix graphs of PBC distance, angle and dihedral for lattice optimizations.|
|r90338||AMS: Print names of the molecules removed during molecular dynamics|
|r90321||AMSinput: resolve a problem with basis set info not working without the corresponding (ADF or BAND) license|
|r90309||Band: remove memory leak in NewResponse|
|r90305||AMSmovie, AMSview: display regions if defined in AMSinput, also for single point jobs|
|r90300||AMSspectra: click in empty space in excitation details would (incorrectly) be handled like clicking on the last line, opening unexpected AMSview windows.|
|r90291||Linux: improvements and a bugfix for the create_linux_icon.sh script.|
|r90253||AMSmovie: Fix x units when adding a Molecule Fractions graph to an empty graph window.|
|r90195||AMSjobs: fix issue with sorting by type for some types (like conformers, hybrid, mlpot)|
|r90186||AMSpython: Fixed incorrect TCL_LIBRARY path on Windows.|
|r90135||AMSjobs: Fix Job Requirements filter found in the View menu.|
|r90008||AMSinput: Fix performance regression of 'Select Within Radius' and 'Select Molecule' atom selection commands|
|r89994||GUI: Fix several issues with periodic bond guessing.|
|r89947||AMSinput: avoid warning popups in basis panel for ADF and BAND when no local license for ADF or BAND is available|
|r89944||AMSinput: handle opening old .adf files using the no longer supported AMS via ADF module without crashing|
|r89931||AMSmovie: Fix reading region info from result file.|
|r89924||AMSinput: Fix charge and spin checks when using FDE fragments. Fix region label for FDE.|
|r89909||AMSinput: avoid check for non-default solvent when no solvent is used.|
|r89899||ReaxFF forcefields: fix typo in CHO-radiation.ff (element O instead of element 0)|
|r89887||AMSinput: Fixed field names in Parallel details|
|r89880||AMSinput: avoid crash when saving a Hybrid job that is missing engine information|
|r89868||AMSinput: fix crash when activating ETS-NOCV before activating the Fragments option|
|r89830||AMSinput: Fix FDE uninitialized region charge error and relaxcycles key. Fix FragOccupations block generation when all electrons get paired.|
|r89826||Windows: switch to using mpiexec from the Intel-MPI legacy directory that supports the -bootstrap fork command line option.
This allows to kill running jobs easier.
|r89800||AMSmovie: fix displaying (e.g. Color Atoms By) properties for non-AMS result files.|
|r89793||AMSoutput: fix displaying UTF-8 characters, fix zero-point energy menu link.|
|r89774||ADF: fix quadrupole intensities XAS in unrestricted calculations.|
|r89752||COSMO-RS: fixed COSMO-SAC Enthalpy calculation.|
|r89746||AMSinput: fix potential issue that could block detecting clicks in the molecule editing window while the bonding indicator is showing.|
|r89738||AMS & ADF: The EngineRestart keyword can now be used to restart the ADF engine from TAPE21 and TAPE13 files written by ADF2019|
|r89718||AMSprefs: Add SCM_NO_RSYNC to the list of available environment variables, it could already be added as custom before.
Use this variable if you encounter issues (mainly on Windows) with using rsync to submit remote jobs.
|r89709||Windows: Update the IntelMPI runtime to 2019 update 9 to fix issues where a job could stay running in the background when it gets killed|
|r89707||AMSinput: total charge automatically adjusting when editing the occupations now also works for unrestricted Spin-Orbit inputs.|
|rr89703||AMSjobs try to fix the error list doesnt contain element 500, in the cleanup of the joblist when quitting.|
|r89682||Python scripting: optimize calculation of inter-molecular distances in oledtools.|
|r89670||AMSjobs: the job list mode will not keep a list of jobs in $ADFHOME (you should not save anything in that folder), and will remove jobs that have no longer a .pid file.|
|r89665||COSMO-RS: fixed volume of compound in liquid phase used in calculation.
This could have an effect, for example, on the calculated Henry coefficient, or on the calculated g/(L solution) solubility calculation.
|r89661||COSMO-RS GUI: add a saved multiple form automatically to the list of compounds.|
Introduce @include directive for including external files in the input
This replaces the INLINE keyword from ADF, which was accidentally removed when ADF was integrated into the AMS driver.
|r89644||DFTB: Symmetrize the DFTB stress tensor. This will not be done when useSymmetry in the DFTB engine input block is set to false.|
|r89623||GUI: Fix issue with automatic OpenGL detection and fallback on Windows.|
|r89600||DFTB: hanging code when storing the orbitals for periodic systems with multiple k-points, using more than one node.|
|r89568||PLAMS: Fix a typo in handling of the settings.runscript.stdout_redirect option by AMS jobs.|
|r89510||AMSinput: Import Coordinates now also shows files with .run extension.
Importing from an AMS run script often works (including lattice).
|r89490||Documentation: change references to ADFinput to AMSinput.AMS.|
|r89478||AMS: Fix order of atoms in the DifDist PESSCan coordinate.|
|r89470||AMSjobs: Fix file transfer from remote on Windows with SCM_NO_RSYNC set.|
|r89462||Band: disable analytical gradients and stress with the Hubbard option (gga+U), because they were incorrect.|
|r89452||Hybrid engine: do some sanity checking on the regions. Engine will stop when it is not happy. Use AllowSanityCheckWarnings to force the engine to continue.|
|r89435||COSMO-RS GUI: allow for making dissociated dimer and dissociated compound+solvent as one of the multiple forms of a compound.|
BAND is now able to calculate charges without calculating also all other properties
This inability lead to the engine failing in rare circumstances, e.g. when the charges were requested via the AMSWorker interface in PLAMS.
BAND: TOO MANY TRIES in didif, for some GGA functionals.
Still three remaining combinations fail: Ac-BLYP, Ac-HTBS, and Lr-OLYP. For the HTBS and OLYP functionals the RadialDefaults%RMin is made larger for light atoms.
|r89351||AMSinput: prevent the Save As question when nothing has changed (would show just by starting and quitting AMSinput).|
AMSdos: partial dos (per basis function) in AMSdos could be wrong for BAND calculations.
The partial DOS shown in AMSbandstructure was correct.
BAND stops earlier when the D4 dispersion correction is used with periodic systems
Before, BAND only stopped after the first SCF, wasting computational time before stopping with an error.
AMS driver: better logfile output for parallelized numerical derivatives
The AMS driver now prints more information on the automatic parallelization of the numerical derivatives loop to the logfile: the total number of displacements, the number of displacements skipped due to symmetry equivalence, the number of worker groups created, the number of processes per group, as well as the task scheduling strategy (static or dynamic).
|r89302||AMSinput: fix changing the angle of three atoms that were all on one line.|
|r89299||AMSinput: backwards compatibility: convert Frequencies runtype, fix default file name when saving.|
|r89295||AMSinput: coloring vector input fields (multiple numbers on one line) fixed.|
|r89291||Fix startup problem for AMSinput and amsprep when starting more than one at the same time|
|r89258||AMS2020.101 released (November 2, 2020)|