Metadata-Version: 2.1
Name: torchani-step
Version: 2023.2.28
Summary: A SEAMM plug-in for TorchANI
Home-page: https://github.com/molssi-seamm/torchani_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,SEAMMplugin,flowchart
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Environment :: Plugins
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst

======================
SEAMM TorchANI Plug-in
======================

.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/torchani_step
   :target: https://github.com/molssi-seamm/torchani_step/pulls
   :alt: GitHub pull requests

.. image:: https://github.com/molssi-seamm/torchani_step/workflows/CI/badge.svg
   :target: https://github.com/molssi-seamm/torchani_step/actions
   :alt: Build Status

.. image:: https://codecov.io/gh/molssi-seamm/torchani_step/branch/master/graph/badge.svg
   :target: https://codecov.io/gh/molssi-seamm/torchani_step
   :alt: Code Coverage

.. image:: https://github.com/molssi-seamm/torchani_step/workflows/CodeQL/badge.svg
   :target: https://github.com/molssi-seamm/torchani_step/security/code-scanning
   :alt: Code Quality

.. image:: https://github.com/molssi-seamm/torchani_step/workflows/Release/badge.svg
   :target: https://molssi-seamm.github.io/torchani_step/index.html
   :alt: Documentation Status

.. image:: https://img.shields.io/pypi/v/torchani_step.svg
   :target: https://pypi.python.org/pypi/torchani_step
   :alt: PyPi VERSION

A SEAMM plug-in for TorchANI

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/torchani_step/index.html
* Code: https://github.com/molssi-seamm/torchani_step

Features
--------

* Please edit this section!

Acknowledgements
----------------

This package was created with the `molssi-seamm/cookiecutter-seamm-plugin`_ tool, which
is based on the excellent Cookiecutter_.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the `National Science Foundation`_ under
award CHE-2136142.

.. _MolSSI: https://molssi.org
.. _`National Science Foundation`: https://www.nsf.gov


=======
History
=======

2023.2.28 -- Initial version!
    * Handles energy and optimization.
    * ANI-1x, ANI-1ccx, and ANI-2x models
      
2023.1.17 (2023-01-17)
    * Plug-in created using the SEAMM plug-in cookiecutter.
