History#

2026.10.20 – Bugfix: a variable defined with only some of its items

  • A flowchart made with seamm-flowchart or the MCP server could define a variable with only some items, e.g. its type, default and help. Reading the flowchart kept it as given, so submitting the job stopped with the error ‘nargs’. The missing items now take the values the dialog starts with (‘a single value’, optional, not overwritten, no choices), and an item with a value that is not allowed, such as an unknown type, is reported when the flowchart is checked.

  • Internal: the tests run under uv in CI (test_env.yaml removed).

2026.7.28: File-typed control parameters can reference another job

  • A control parameter of type “file” can now reference another job’s file, via job://<job number>/<name> (SEAMM’s Node.file_path gained read-only cross-job references) – useful for pulling in a file produced by an earlier, separate job.

2025.5.7: Bugfix: Error printing lists of values

  • Fixed a problem printing variables that were a list of floats.

2023.11.15: Improved handling of boolean options

  • Properly support using boolean options on the commandline as just a flag to indicate True.

2023.11.6: Bugfix for choices in control parameters

  • Ensuring compatibility of older flowcharts with improved handling of choices in the control parameters, necessitated by the Web GUI.

2023.10.21: Improved handling of choices

  • When editing the choices for a parameter, the entryfield now accepts the choices separated by spaces. If a choice has spaces or other special characters they can be protected with quotes or backslash in the normal fashion for shell arguments.

2023.7.10: Bugfix handling parameters with 0+ values

  • The default was not correctly handled for control parameters with 0+ arguments, where they need to be a list.

2023.1.23: Fixed issue with parameters with ‘_’#

  • Fixed issue with ‘-’ and ‘_’ in parameter/variable names

  • Revamped documentation to the new MolSSI style and diátaxis layout.

  • (internal) Moved from LGTM to GitHub CodeQL for code quality analysis

2022-6-6: Fixed bugs when editing parameters#

  • Also added button to remove a parameter.

2022.2.9: Added ‘files’ to parameter types#

  • Added ‘files’ to parameter types. Needed for job submission

2021.10.13: Cleaned up the GUI#

  • Made the dialog larger

  • Show all parameters

  • Made appropriate comboboxes read only

2021.6.3: Update for internal change in argument parsing#

  • Updated for the SEAMM argument parser moving to seamm_util

2021.2.9: Improved description for the installer#

  • Added to the README text, and made it conform to the standard style

2020.12.4: First working release#

Adds functionality to SEAMM for specifying key control parameters, items such as the structure, temperature, and pressure, and use them as command-line parameters. In the future, we will also provide the ability to set them when submitting a flowchart from the Python or web interfaces.

0.1 (2020-10-06)#

  • First release on PyPI.