Metadata-Version: 1.1
Name: potentials
Version: 0.2.8
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.
        
        Jupyter Notebooks
        -----------------
        
        Setup
        `````
        
        - 0. Initial Setup.ipynb instructs new users on how default settings for the
          local copy of the database can be set and changed.
        
        Search Tools
        ````````````
        
        - `Search Potential Entries.ipynb`_ |colab1| provides a user-friendly interface
          for searching and exploring the known interatomic potentials.
        
        - `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.
        
        - `Database Class.ipynb`_ |colab3| provides details for how to interact with
          Database objects to perform more complicated searches directly in Python.
        
        Adding Content
        ``````````````
        
        - Add LAMMPS Potentials.ipynb shows how users can integrate their own LAMMPS
          potential implementations with the Python code.
        
        - Content Manager.ipynb provides a working document for those with access to
          add and modify repository content.
        
        Package Features
        ----------------
        
        Implemented
        ```````````
        
        - Anyone can use the Database class to explore hosted records.
        - Publication citations are handled with the Citation class that can
          read/write citation data as bibtex, JSON, or XML.  New citations can be
          constructed, existing ones updated, and can be rendered as HTML.
        - Metadata descriptions of interatomic potentials (citation info, notes, and
          a list of known implementations) are handled with the Potential class. New
          potentials can be constructed, existing ones updated, saved/loaded from XML
          or JSON, and can be rendered as HTML.
        - The PotentialLAMMPS class can be used to generate proper LAMMPS input
          commands for the hosted LAMMPS-compatible interatomic potentials.  Any
          LAMMPS parameter files can also be downloaded.
        - Any record can be copied, and all records can be downloaded to a local
          directory.  If the path to the local directory is given, the Database class
          can interact with the local copy in a manner comparable to the remote
          database.
        - Tools supporting the construction of the records used by PotentialLAMMPS for
          different LAMMPS pair styles so that users can integrate their personal
          LAMMPS potentials with the code and database records.
        - Classes for interacting with FAQ, Requests, and Action records used by the
          Interatomic Potentials Repository.
        
        To do
        `````
        - Entries for OpenKIM potentials need to be removed from the data directory
          and merged with the remote database entries.
        
        .. _NIST Interatomic Potentials Repository: https://www.ctcms.nist.gov/potentials/
        .. _https://potentials.nist.gov/: https://potentials.nist.gov/
        
        .. _Search Potential Entries.ipynb: https://colab.research.google.com/github/usnistgov/potentials/blob/master/Search%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/Search%20Potential%20Entries.ipynb
        
        .. _Search LAMMPS Potentials.ipynb: https://colab.research.google.com/github/usnistgov/potentials/blob/master/Search%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/Search%20LAMMPS%20Potentials.ipynb
        
        .. _Database class.ipynb: https://colab.research.google.com/github/usnistgov/potentials/blob/master/Database%20class.ipynb
        .. |colab3| image:: https://colab.research.google.com/assets/colab-badge.svg
         #
         :alt: colab logo
         :target: https://colab.research.google.com/github/usnistgov/potentials/blob/master/Database%20class.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 :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering :: Physics
