History#

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 casue 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.