Metadata-Version: 1.1
Name: potentials
Version: 0.3.2
Summary: API database tools for accessing the NIST Interatomic Potentials Repository: explore and download interatomic potentials and computed properties.
Home-page: https://github.com/usnistgov/potentials
Author: Lucas Hale
Author-email: lucas.hale@nist.gov
License: UNKNOWN
Description: ==========
        potentials
        ==========
        
        Introduction
        ------------
        
        The potentials package provides a Python-based interface to the content hosted
        on the `NIST Interatomic Potentials Repository`_. The package directly
        interacts with the underlying database hosted at `https://potentials.nist.gov/`_
        allowing for the metadata for all hosted interatomic potentials to be searched
        and explored.
        
        This package is integrated into `atomman`_ and `iprPy`_, which both extend the
        database interactions provided here.  For example, atomman adds the ability to
        interact with atomic structure records in the NIST database, and iprPy further
        adds the ability to interact with property calculation results.  See the
        documentation for those packages if you are interested in exploring more than
        just interatomic potential information.
        
        Installation
        ------------
        
        The potentials package can easily be installed using pip or conda-forge
        
            pip install potentials
        
        or 
            conda install -c conda-forge potentials
        
        Documentation
        -------------
        
        The documentation for the potentials package consists of Jupyter Notebooks
        contained in the doc directory.  These describe the different components
        of the package and provide working examples.
        
        Basic Search Tools
        ``````````````````
        
        - `0. Search Potential Entries.ipynb`_ |colab1| provides a user-friendly interface
          for searching and exploring the known interatomic potentials.
        
        - `0. Search LAMMPS Potentials.ipynb`_ |colab2| provides a user-friendly interface
          for searching and exploring the known LAMMPS interatomic potentials.
          Parameter files can be downloaded, and the associated LAMMPS command lines
          shown.
        
        In-depth Documentation
        ``````````````````````
        
        More in-depth documentation can be found in the doc subfolder.  The Notebooks
        located there provide information as to the design of the potentials package,
        how to change default settings, and options that are specific to the supported
        record styles.
        
        Scripts
        ```````
        
        The scripts subfolder contains additional Notebooks that relate to managing
        the NIST database using the potentials package.  These are provided as examples
        of using the potentials package for various tasks to help more advanced users
        get started.  WARNING: The Notebooks in scripts are working documents and are not
        guaranteed to have 100% current code or data, and may have poor descriptions.   
        
        
        .. _NIST Interatomic Potentials Repository: https://www.ctcms.nist.gov/potentials/
        .. _https://potentials.nist.gov/: https://potentials.nist.gov/
        
        .. _atomman: https://www.ctcms.nist.gov/potentials/atomman/
        .. _iprPy: https://www.ctcms.nist.gov/potentials/iprPy/
        
        .. _0. Search Potential Entries.ipynb: https://colab.research.google.com/github/usnistgov/potentials/blob/master/doc/0.%20Search%20Potential%20Entries.ipynb
        .. |colab1| image:: https://colab.research.google.com/assets/colab-badge.svg
         #
         :alt: colab logo
         :target: https://colab.research.google.com/github/usnistgov/potentials/blob/master/0.%20Search%20Potential%20Entries.ipynb
        
        .. _0. Search LAMMPS Potentials.ipynb: https://colab.research.google.com/github/usnistgov/potentials/blob/master/doc/0.%20Search%20LAMMPS%20Potentials.ipynb
        .. |colab2| image:: https://colab.research.google.com/assets/colab-badge.svg
         #
         :alt: colab logo
         :target: https://colab.research.google.com/github/usnistgov/potentials/blob/master/0.%20Search%20LAMMPS%20Potentials.ipynb
        
Keywords: atom,atomic,atomistic,molecular dynamics,interatomic potential,force field
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering :: Physics
