Changelog¶
- r260416:
AMSspectra: Display spin-spin coupling of certain calculated heterogenous atom pairs, instead of ignoring them all (e.g. H-F).
- r260415:
Conformers: Print clearer error messages when jobs fail in the Score task (fixes: “UnboundLocalError: local variable ‘duplicate’ referenced before assignment”)
AMSinput: fix certain menus closing immediately (like the DFTB parameter selection) on Linux
BAND or DFTB: fix possible crash with QTAIM (Bader) analysis BAND or DFTB (nao)
- r260414:
AMSjobs: fix refresh issue of comments field for remote jobs after transfer of files
scm.utils: to_settings now returns an unindented string by default, and does not have the final return statement.
- r260411:
AMSspectra: do not show mode info when no mode is selected in vibaration spectra (for example immediatly after opening a results file)
- r260410:
AMSjobs: close the ‘Transfer To/From Remote’ dialog to cancel the transfer
AMSjobs: fix some messages in the logfile incorrectly triggering the error status, adn showing as red error lines
AMSmovie: avoid AMSmovie hanging when scrolling the log scale too much
AMSview: initialize new visualization tools with last used field, if any
AMSview: do not show transition fit/coulomb densities for unrestricted systems
AMSinput: change timeout on pre-optimizer from 10 seconds to 60 seconds
AMSinput: do not report unchanged spin polarization as changed when warnings for disabled items are turned on in the preferences
AMSinput: fix issue with partial bond guessing when bonded atoms are selected.
AMSinput: fix messages displayed (which remembered old filenames)
AMSbands: click in bandstructure now opens the orbital in AMSview
BBresults: fix issue with sweep point adding in locales that have a comma as decimal separator
BBinput: decrease window size on first opening to avoid issue where the window is larger than the screen and hard to resize
Bumblebee: fix a rare crash in Bumblebee if the running job was monitored by BBresults on Windows