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potentials

API database tools for accessing the NIST Interatomic Potentials Repository: explore and download interatomic potentials and computed properties.

https://github.com/usnistgov/potentials

Science Score: 36.0%

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    Low similarity (14.7%) to scientific vocabulary
Last synced: 10 months ago · JSON representation

Repository

API database tools for accessing the NIST Interatomic Potentials Repository: explore and download interatomic potentials and computed properties.

Basic Info
  • Host: GitHub
  • Owner: usnistgov
  • License: other
  • Language: Jupyter Notebook
  • Default Branch: master
  • Homepage:
  • Size: 90.4 MB
Statistics
  • Stars: 11
  • Watchers: 2
  • Forks: 5
  • Open Issues: 0
  • Releases: 9
Created almost 7 years ago · Last pushed 11 months ago
Metadata Files
Readme License

README.rst 

==========
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/doc/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/doc/0.%20Search%20LAMMPS%20Potentials.ipynb

Owner

  • Name: National Institute of Standards and Technology
  • Login: usnistgov
  • Kind: organization
  • Location: Gaithersburg, Md.

Department of Commerce

GitHub Events

Total
  • Push event: 4
  • Fork event: 2
  • Create event: 1
Last Year
  • Push event: 4
  • Fork event: 2
  • Create event: 1

Committers

Last synced: over 2 years ago

All Time
  • Total Commits: 201
  • Total Committers: 2
  • Avg Commits per committer: 100.5
  • Development Distribution Score (DDS): 0.005
Past Year
  • Commits: 12
  • Committers: 1
  • Avg Commits per committer: 12.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Lucas Hale l****e@n****v 200
yzx1750219487@163.com y****9 1
Committer Domains (Top 20 + Academic)
nist.gov: 1

Issues and Pull Requests

Last synced: 11 months ago

All Time
  • Total issues: 0
  • Total pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Total issue authors: 0
  • Total pull request authors: 0
  • Average comments per issue: 0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 0
  • Pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Issue authors: 0
  • Pull request authors: 0
  • Average comments per issue: 0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
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Packages

  • Total packages: 2
  • Total downloads:
    • pypi 498 last-month
  • Total dependent packages: 3
    (may contain duplicates)
  • Total dependent repositories: 3
    (may contain duplicates)
  • Total versions: 40
  • Total maintainers: 1
pypi.org: potentials

API database tools for accessing the NIST Interatomic Potentials Repository: explore and download interatomic potentials and computed properties.

  • Versions: 23
  • Dependent Packages: 2
  • Dependent Repositories: 3
  • Downloads: 498 Last month
Rankings
Dependent packages count: 3.1%
Downloads: 4.4%
Dependent repos count: 9.0%
Average: 9.9%
Forks count: 15.3%
Stargazers count: 17.7%
Maintainers (1)
lmhale99
Last synced: 11 months ago
conda-forge.org: potentials

The potentials package provides a Python-based interface to the content on the NIST Interatomic Potentials Repository. The package directly interacts with the underlying database at https://potentials.nist.gov/ allowing for the hosted interatomic potentials to be searched and explored.

  • Versions: 17
  • Dependent Packages: 1
  • Dependent Repositories: 0
Rankings
Dependent packages count: 28.8%
Dependent repos count: 34.0%
Average: 41.5%
Forks count: 49.6%
Stargazers count: 53.5%
Last synced: 11 months ago

Dependencies

setup.py pypi
  • DataModelDict *
  • bibtexparser *
  • cdcs >=0.1.5
  • habanero *
  • ipywidgets *
  • matplotlib *
  • numpy *
  • pandas *
  • requests *
  • unidecode *
  • xmltodict *
  • yabadaba *
pyproject.toml pypi