History#

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.