Releases: molssi-seamm/seamm
Font sizes, and bugfix: credentials and opening flowcharts
Added ability to scale default fonts for e.g. high-resolution monitors.
- There was a bug when asking for and storing the credentials for a new dashboard.
- There was a bug initially opening the Open Flowchart dialog if ~/SEAMM/flowcharts does not exist.
Both are fixed in this update.
Submitting jobs with parameters and files
Added the ability to add parameters -- those defined in control parameters
steps -- when submitting a job to a Dashboard. If the parameters are files, those are also transferred to the Dashboard and used when the job runs.
Note that these parameters have been usable as command-line parameters when running a flowchart manually. This allows the same functionality when submitting from the GUI to a Dashboard.
Small enhancement for properties.
Add ability to handle missing calculated properties when putting in table.
Fixed bug writing structure if one did not exist
Also cleaned up the printing.
Job submission and handling
Improvements when running for the command line to automatically add the job to the local datastore.
Improvements when submitting jobs, allowing adding projects and better error handling.
Support for charge and spin multiplicity.
Added support to the configuration for charge, spin multiplicity and active space.
Also a dded a --database
flag to give which database to use, which defaults to ./seamm.db, a --read-only
flag when running from the command-line.
Fixes for errors running jobs
Small but important fix for running jobs with a given directory, but not from the JobServer.
Improved error handling
If an error occurs, the code tries to write out the current structures and print relevant information about the error before raising the error and exiting.
Added publishing to and retrieving flowcharts from Zenodo
- Added the ability to edit the metadata for a flowchart from either the Start step or Edit menu.
- Added File/Publish to publish flowcharts to Zenodo
- Added ability in File/Open to select from files or Zenodo in a single, unified interface.
Internal release working on Zenodo DOIs, try 3
No added functionality! Trying to fix a problem with grants in Zenodo metadata.