https://github.com/molssi-seamm/control_parameters_step

A plug-in for control parameters, e.g. command line arguments, for SEAMM
https://github.com/molssi-seamm/control_parameters_step

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: about 1 month ago
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A plug-in for control parameters, e.g. command line arguments, for SEAMM

• Host: GitHub
• URL: https://github.com/molssi-seamm/control_parameters_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2020-10-06T23:11:17.000Z (about 4 years ago)
• Default Branch: main
• Last Pushed: 2023-11-15T20:12:24.000Z (about 1 year ago)
• Last Synced: 2024-09-27T09:11:05.534Z (3 months ago)
• Topics: computational-chemistry, computational-materials-science, molssi, molssi-seamm
• Language: Python
• Size: 6.35 MB
• Stars: 0
• Watchers: 3
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE

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README

        
=======================

Control Parameters Step

=======================

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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.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter

.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),

which receives funding from the `National Science Foundation`_ under

award OAC-1547580 and CHE-2136142.

.. _MolSSI: https://www.molssi.org

.. _`National Science Foundation`: https://www.nsf.gov