Package: control-parameters-step
Control Parameters StepDescriptionA SEAMM plug-in for defining command-line parameters for a
flowchart. This plug-in provides a step in a SEAMM flowchart where a
user can define required and optional arguments for the flowchart as a
whole. When the flowchart is run, the command-line is parsed and the
arguments placed in variables that can then be used by other steps.This can be used to pass file names or SMILES strings for the
molecules to run; or give the temperature and pressure; or any
appropriate parameters that the flowchart author feels are relevant.When run from the command-line, giving the option–helpprovides
help on these control parameters as well as other options for the run:bash-3.2$ ../flowcharts/psi4.flow --help
usage: ../flowcharts/psi4.flow [options] plug-in [options] plug-in [options] ...

positional arguments:
  SMILES                The SMILES string for the input molecule

optional arguments:
  -h, --help            show this help message and exit
  --method {b3lyp-d3mbj,mp2,ccsd}
                        The type of calculation
...Free software: BSD-3-ClauseDocumentation:https://molssi-seamm.github.io/control_parameters_step/index.htmlFeaturesGraphical user interface (GUI) to define the parameters.Mandatory and optional arguments, as well as flags for boolean
options.Default values for optional arguments.Follows standard, familiar  Unix conventions for command-line
arguments.Help provided by-hor–helpoptions.CreditsThis package was created withCookiecutterand themolssi-seamm/cookiecutter-seamm-pluginproject template.Developed by the Molecular Sciences Software Institute (MolSSI),
which receives funding from theNational Science Foundationunder
award OAC-1547580 and CHE-2136142.History2023.11.15: Improved handling of boolean optionsProperly support using boolean options on the commandline as just a flag to
indicate True.2023.11.6: Bugfix for choices in control parametersEnsuring compatibility of older flowcharts with improved handling of choices in the
control parameters, necessitated by the Web GUI.2023.10.21: Improved handling of choicesWhen 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+ valuesThe 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 namesRevamped documentation to the new MolSSI style and diátaxis layout.(internal) Moved from LGTM to GitHub CodeQL for code quality analysis2022-6-6: Fixed bugs when editing parametersAlso added button to remove a parameter.2022.2.9: Added ‘files’ to parameter typesAdded ‘files’ to parameter types. Needed for job submission2021.10.13: Cleaned up the GUIMade the dialog largerShow all parametersMade appropriate comboboxes read only2021.6.3: Update for internal change in argument parsingUpdated for the SEAMM argument parser moving to seamm_util2021.2.9: Improved description for the installerAdded to the README text, and made it conform to the standard style2020.12.4: First working releaseAdds 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.