Metadata-Version: 2.1
Name: fabulous-paths
Version: 0.0.1
Summary: Tools for integrating OpenPathSampling and FABULOUS
Home-page: https://github.com/dwhswenson/fabulous-paths
Author: David W.H. Swenson and Ferry Hooft
Author-email: dwhs@hyperblazer.net
License: LGPL 3.0+
Description:  [![Documentation Status](https://readthedocs.org/projects/fabulous-paths/badge/?version=latest)](https://fabulous-paths.readthedocs.io/en/latest/?badge=latest)
         [![tests](https://github.com/dwhswenson/fabulous-paths/actions/workflows/tests.yml/badge.svg)](https://github.com/dwhswenson/fabulous-paths/actions/workflows/tests.yml)
        [![codecov](https://codecov.io/gh/dwhswenson/fabulous-paths/branch/main/graph/badge.svg?token=Mhtza0eAID)](https://codecov.io/gh/dwhswenson/fabulous-paths)
        
        # fabulous-paths
        
        *Tools to integrate OpenPathSampling and FABULOUS.*
        
        ``fabulous-paths`` is a set of tools that bridge between
        [OpenPathSampling](http://openpathsampling.org), especially the
        [OpenPathSampling CLI](http://openpathsampling-cli.readthedocs.org), and the
        analysis tools provided by
        [FABULOUS](https://github.com/Ensing-Laboratory/FABULOUS/).
        
        To learn more about FABULOUS, read the original paper here:
        
        * [F. Hooft, A. Pérez de Alba Ortíz, B. Ensing. "Discovering Collective
          Variables of Molecular Transitions via Genetic Algorithms and Neural
          Networks." J. Chem. Theory Comput. **17**, 2294
          (2021).](https://dx.doi.org/10.1021/acs.jctc.0c00981)
        
        ## Installation
        
        ``fabulous-paths`` can be installed ... (eventually this will give ``pip`` and
        ``conda`` instructions). Installing ``fabulous-paths`` will automatically also
        install OpenPathSampling, the OpenPathSampling CLI, and FABULOUS, if you do not
        already have these installed.
        
        ## Citing
        
        When using ``fabulous-paths``, please cite the following papers (for various
        functionality included):
        
        * **FABULOUS**: https://doi.org/10.1021/acs.jctc.0c00981
        * **OpenPathSampling**: https://doi.org/10.1021/acs.jctc.8b00626
        <!--* **OpenPathSampling CLI**: ???-->
        
        ## Support and Development
        
        ``fabulous-paths`` is an open source project, released under the GNU LGPL,
        version 3.0 or (at your option) any later version. Development takes place in
        public at http://github.com/openpathsampling/paths-fabulous.
        
        As this package is mostly a thin adapter, problems are more likely to arise
        through either OpenPathSampling or FABULOUS. Please first contact those
        packages through their help forums:
        
        * Getting help with OpenPathSampling
        * Getting help with FABULOUS
        
Platform: UNKNOWN
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)
Classifier: Operating System :: POSIX
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Description-Content-Type: text/markdown
