Taproom

A repository of host-guest systems available for benchmarking force fields.

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.

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.

License

MIT. See License for more information.

Copyright

Copyright (c) 2019, Open Force Field Consortium

Contributors

• David R. Slochower
• Simon Boothroyd
• Katy Kellett
• Jeff Setiadi