Metadata-Version: 2.1
Name: taproom
Version: 0.2
Summary: UNKNOWN
Home-page: UNKNOWN
Author: David R. Slochower
Author-email: slochower@gmail.com
License: MIT
Description: # Taproom
        
        A repository of host-guest systems available for benchmarking force fields.
        
        ![US Patent 664824](tap.png)
        
        ## Installation
        
        This module is designed to be lightweight and have minimal dependencies. 
        As such, the simplest way to use these benchmarks is to clone this repository and run `python setup.py develop`.
        After installation, `taproom.benchmarks` is exposed as an entry point, and available to other Python modules.
        The dictionary `host_guest_systems` contains YAML-formatted "instructions" that can be used to simulate the host-guest systems.
        The dictionary `host_guest_measurements` contains YAML-formatted experimental data, curated from public literature.
        
        The following snippet can be used to expose the installed benchmarks.
        
        ```python
        import pkg_resources
        
        def _get_installed_benchmarks():
            _installed_benchmarks = {}
        
            for entry_point in pkg_resources.iter_entry_points(group="taproom.benchmarks"):
                _installed_benchmarks[entry_point.name] = entry_point.load()
            return _installed_benchmarks
        ```
        
        ## Schema
        
        For information on the YAML formatting, see [`Schema.md`](docs/Schema.md).
        
        ## License
        
        MIT. See [License](LICENSE) for more information.
        
        ## Copyright
        
        Copyright (c) 2019, Open Force Field Consortium
        
        
        ## Contributors
        
        - David R. Slochower
        - Simon Boothroyd
        - Katy Kellett
        - Jeff Setiadi
        
Platform: UNKNOWN
Description-Content-Type: text/markdown
