Metadata-Version: 2.1
Name: control_parameters_step
Version: 2021.2.10
Summary: A SEAMM plug-in for defining command-line parameters for a flowchart.
Home-page: https://github.com/molssi-seamm/control_parameters_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Description: =======================
        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 ACI-1547580
        
        .. _MolSSI: https://www.molssi.org
        .. _`National Science Foundation`: https://www.nsf.gov
        
        
        
        =======
        History
        =======
        
        0.1 (2020-10-06)
        ------------------
        
        * First release on PyPI.
        
Keywords: SEAMM,plug-in,flowchart
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Description-Content-Type: text/x-rst
