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Releases: molssi-seamm/seamm

Bugfix: naming of systems on update

27 Sep 08:33
c78271c
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  • Fixed a bug with keeping the current name when updating a system.

Added units to header in tables & bugfixes

26 Sep 13:17
7ff4dca
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  • The headers for table columns now include units when generated automatically when writing results. Existing columns are not changed.
  • Changed the join step image and added the code to enable deleting it.
  • Fixed an issue with the sizie of subwindows in edit dialogs

Adding keyed columns to the table output

30 Aug 17:28
3ea1b90
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  • Catching errors when writing out the final structures for viewing and improved messages in such cases.
  • Keyed columns in table output are used for e.g. the diffusion coefficients of multi-component fluids, where the column is expanded for each component.

Adding JSON for properties in the database and tables; bugfixes

11 Jul 00:00
85173a4
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  • Handle non-scalar results using JSON so they can be output to tables
    and added to the properties in the database.
  • Fixed error submitting jobs to Dashboard the user doesn't have a login for.
  • Ask for credentials when adding a new dashboard to job dialog.
  • Fixed bug creating a new project.

Improved error handling contacting Dashboards

28 Jun 12:23
3ea904c
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  • Trap and display errors when contacting Dashboards
  • Allow SEAMM to continue despite such errors

Bugfix: missing directories causing a crash.

29 May 18:47
4e86abc
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Merge pull request #144 from molssi-seamm/dev

Bugfix: missing directories when executing simulation engines

Enhancements for thermal conductivity

24 Apr 18:47
c1e155f
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  • Enhanced handling of command-line options to supported self contained flowcharts.
  • Various enhancements to graphs to better present results.
  • Added tracebacks to error report to identify the code responsible for the issue.
  • Correctly remember the filename for flowcharts opened from disk.

Fixed problem running standalone if the description was missing

06 Apr 15:01
562021c
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Merge pull request #142 from molssi-seamm/dev

Fixed problem running standalone if the description was missing.

Improvements for JobServer

31 Mar 14:54
18c5347
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2023.3.31 -- Bugfix: formatting of dates

  • Fixed a minor issue with formatting the dates in Job.out.

2023.3.23 -- Updates for new JobServer

  • Jobs running from the JobServer now update their status in the datastore as they finish. This helps support jobs continuing if the JobServer crashes or stops.

Bugfix: running jobs for the datastore from the command-line

09 Mar 14:54
27e9b1e
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  • Fixed bug running from the command-line when giving project so the job is put in the datastore.
  • Improved handling of title and description both when running from the command-line and GUI, defaulting to the title and description of the flowchart.