control-parameters-step 2022.6.6

A SEAMM plug-in for defining command-line parameters for a flowchart.

Control Parameters Step

Description

A 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 –help provides 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-Clause

• Documentation: https://molssi-seamm.github.io/control_parameters_step/index.html

Features

• Graphical 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 -h or –help options.

Credits

This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award OAC-1547580 and CHE-2136142.

History

0.1 (2020-10-06)

• First release on PyPI.