Metadata-Version: 2.1
Name: openpathsampling-cli
Version: 0.2.0
Summary: Command line tool for OpenPathSampling
Home-page: https://github.com/openpathsampling/openpathsampling-cli
Author: David W.H. Swenson
Author-email: dwhs@hyperblazer.net
License: MIT
Description: [![Build Status](https://travis-ci.com/openpathsampling/openpathsampling-cli.svg?branch=master)](https://travis-ci.com/openpathsampling/openpathsampling-cli)
        [![Documentation Status](https://readthedocs.org/projects/openpathsampling-cli/badge/?version=latest)](https://openpathsampling-cli.readthedocs.io/en/latest/?badge=latest)
        [![Coverage Status](https://codecov.io/gh/openpathsampling/openpathsampling-cli/branch/master/graph/badge.svg)](https://codecov.io/gh/openpathsampling/openpathsampling-cli)
        [![Maintainability](https://api.codeclimate.com/v1/badges/0d1ee29e1a05cfcdc01a/maintainability)](https://codeclimate.com/github/openpathsampling/openpathsampling-cli/maintainability)
        
        # OpenPathSampling CLI
        
        *The command line interface to OpenPathSampling*
        
        OpenPathSampling is a powerful and flexible library for path sampling
        simulations. However, many users would prefer to interact with an executable on
        the command line, instead of writing everything in their own Python script.
        Here is that command line tool, including some useful scripts for dealing with
        OPS output files.
        
        The CLI is used as a single executable, `openpathsampling`, with multiple
        subcommands. We recommend aliasing `openpathsampling` to something simpler (maybe `ops`?) to save typing!
        
        Current categories of subcommands are for simulation running, and for
        miscellaneous operations on OPS output files.
        
        **Simulation Commands:**
        
        * `visit-all`:     Run MD to generate initial trajectories
        * `md`:            Run MD for fixed time or until a given ensemble is satisfied
        * `equilibrate`:   Run equilibration for path sampling
        * `pathsampling`:  Run any path sampling simulation, including TIS variants
        
        **Miscellaneous Commands:**
        
        * `contents`:         List named objects from an OPS .nc file
        * `append`:           add objects from INPUT_FILE  to another file
        
        Full documentation is at https://openpathsampling-cli.readthedocs.io/; a brief
        summary is below.
        
        
        <!-- TODO: add TOC if the contents here get too long
        Contents:
        
        * Installation
        * Workflow
        * Creating your own commands 
        -->
        
        ## Installation
        
        The OPS CLI can be installed with either ``conda`` or ``pip``:
        
        ```bash
        conda -c conda-forge install openpathsampling-cli
        # or
        pip install openpathsampling-cli
        ```
        
        Note that installing the CLI will also install OpenPathSampling, if you don't
        already have it.
        
        ## Workflow
        
        **Set up, *then* simulate!** The overall idea is that you will first set up your
        simulation, and then use these scripts to run the resulting simulation setup
        files. Currently, writing a Python script (or better, using a Jupyter notebook
        to set things up interactively) is the best way to do that. Save the necessary
        simulation objects to a `setup.nc` file, and then use these scripts to run the
        simulation.
        
        ## Creating your own commands
        
        Creating your own commands is extremely easy. The OPS CLI uses a plug-in
        architecture so that installing your own commands is as easy as putting a
        Python file in your `~/.openpathsampling/cli-plugins/` directory. 
        We provide a standard set of parameters as decorators, which can (and should)
        be re-used to load things from storage. The CLI is built on
        [`click`](https://click.palletsprojects.com/), so additional arguments are
        easily added using functionality from `click`. See our developer documentation
        for details.
        
Platform: UNKNOWN
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.6
Description-Content-Type: text/markdown
