- 2024.10.20 -- Improvements in opening flowcharts
- Removed directories and files not ending in ".flow" from the list of flowcharts that can be opened.
- When getting a flowchart from a previous job, the list of jobs is reversed so the most recent is at the top.
- Enhanced the handling of parameters to support e.g. lists of values with the normal units attached. Used in e.g. thermochemistry to allow lists of temperatures and pressures with associated units.
- 2024.10.13 -- Bugfix: Issue changing units for some parameters
- Fixed a problem converting e.g. E_h to kJ/mol in the GUI widgets. The problem occurred whenever the conversion was not direct but involved different quantities.
- Internal enhancement: exposed the metadata to graphical nodes as a property.
- 2024.8.21 -- Bugfix: Error using variable in stucture handling
- The standard structure handling widgets and methods had an error is the approach was a variable rather than one of the choices.
- 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.