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2024.8.17 -- Enhancements to line graphs
  • Added multiple axes to line graphs.
  • Updated to correct version of plotly. 'latest' is actually not.
2024.7.28 -- Updating standard parameters for systems and configurations
  • Cleaned up and add to the standard parameters used for naming system and configurations. 'title' refers to the title in the file, if it exists.
2024.7.21 -- Allows capital letters in variables and columns for results
  • Allows capital letters for the variables, column names, etc. that results are stored in. For example, 'T', 'P', and 'V'.
2024.6.27 -- Added support for using local data files.
  • Added support in the Flowchart and Node classes for using local data files for e.g. forcefields. This allows the user to specify a local file, which is copied to the working directory of the job.
  • Also added a flag to both the Flowchart and Node classes indicating that the job is running in the JobServer rather than command-line.

2024.5.27 -- Bugfix: Error saving results table.

2024.5.26 -- Bugfix: Error when clicking "Cancel" on some dialogs
  • Dialogs that have a Results tab -- mainly the computational engines -- raised an error if the "Cancel" button was clicked. "OK" worked. This fixes the problem.

2024.5.3.1 -- Bugfix: JSON in Results GUI not set correctly.

2024.5.3 -- Added the time to Results.json
  • Adding time into the Results.json file will allow ensuring that the most recent data is used, when there are duplicates.
2024.5.1 -- Added ability to store results in Results.json file
  • Added column in the results tab for saving results to JSON
  • Added separators between the columns of the results table to make clearer which parameters go together.
2024.4.22 -- Moving user preferences to ~/.seamm.d
  • To better support Docker, moving ~/.seammrc to ~/.seamm.d/seamrc
2024.1.2 -- Corrected issue with citations in development versions
  • Fixed an issue getting the date of a plug-in for development versions of the plug-in. This did not affect end users, but did cause issues for development.
2023.12.18 -- Moving execution of flowcharts to seamm-exec
  • Moved execution of flowcharts to seamm-exec to consolidate execution in one place. This will allow easier, faster developement for running in queues, etc.
  • Switched the dependency on PMW from CondaForge to PIP since the version on CondaForge is poorly maintained.
2023.12.12 -- Moving ~/.seammrc to ~/.seamm.d/seammrc
  • Should have no effect on users. The seammrc file will be moved automatically to its new location. This change is necessary to be able to run SEAMM in containers.
2023.11.15 -- Add boolean options when submitting jobs
  • Added boolean control parameters when submitting jobs.
  • Bugfix: The previous change to allow running "flowchart.flow" in the current directory caused a bug in other scenarios.
2023.11.12 -- Allowing running flowchart.flow in current directory
  • There was a feature which prevented running a flowchart named "flowchart.flow" in the current directory when running from the commandline.
2023.11.11 -- Incorporating changes to Zenodo
  • Zenodo updated and made small changes to their API, which required changes in SEAMM.
  • Consolidated all private information about the user and their keys for Zenodo in ~/.seammrc
2023.11.7 -- Bugfix: initialization of Dashboard
  • Fixed a crash that occurred the very first time submitting to the Dashboard.
2023.10.30 -- Extending and cleaning up handling of configurations
  • Added ability to name systems and configurations with the IUPAC name, InChI, or InChIKey of the configuration.
  • Generally cleanedup and streamlined the code handling new systems and configurations.
2023.9.26.1 -- Bugfix: system naming
  • Fixed a bug with keeping the current name when updating a system.
2023.9.26 -- Added units to header in tables, and bugfixes.
  • 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
2023.8.30 -- Added support for keyed columns in table output
  • Caught 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.
2023.7.10 -- Adding JSON for properties in the database and tabels; bugfixes
  • 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.
2023.6.28 -- Improved error handling contacting Dashboards.
  • Trap and display errors when contacting Dashboards
  • Allow SEAMM to continue despite such errors

2023.5.29 -- Fixed bug with missing directories when executing codes

2023.4.24 -- Enhancements for thermal conductivity
  • 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.
2023.4.6 -- Bugfix: issue running standalone
  • When a description was not provided in either the command-line or the flowchart, running standlone crashed.
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.
2023.3.8 -- Fixed bug running from command-line (Incorrectly labeled 2023.4.8!)
  • 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.
2023.2.15 --
  • Improved handling of structures
  • Added ability to run simulations engine in a given directory, typically the step directory. This allows users to see the outputs during the simulation rather than having to wait until the end.
  • Added support allowing a flowchart to be run as a sub-flowchart.
2022.10.23 -- Simplified plug-ins

Better support for plug-ins and the SEAMM cookiecutter:

  • Automated most handling of results and properties, based on metadata
  • Simplified handling of sub-flowcharts.
2022.10.20 -- Properties in database
Added support for handling properties the database.
2022.9.13 -- Bugfix: reading MOPAC .mop files
Fixed a bug that impacted read-structure-step finding MOPAC to use as a helper when reading .mop files.
2022.9.8 -- Remembering location of flowcharts
Added memory of where you were last opening flowcharts, and directories that you use, to make it a bit easier.
2022.7.25 -- DOS and Band Structure graphs
Adding support for combined bandstructure/DOS graphs.
2022.6.9 -- Addeded --version option
  • Added a --version argument to print version and stop. by @paulsaxe in #130
  • Switched to reusable GitHub workflows (internal development improvement).
0.1.0 (2018-01-20) -- Initial Release!
First release on PyPI.