Metadata-Version: 2.1
Name: fortnet-ase
Version: 0.2
Summary: Interfacing Fortnet with the Atomic Simulation Environment
Home-page: https://github.com/vanderhe/fortnet-ase
Author: T. W. van der Heide
Author-email: vanderhe@uni-bremen.de
License: BSD
Description: ***********************************************************************
        fortnet-ase: Interfacing Fortnet with the Atomic Simulation Environment
        ***********************************************************************
        
        |license|
        |latest version|
        |doi|
        |issues|
        
        fortnet-ase provides an interface between the neural network implementation
        `Fortnet <https://github.com/vanderhe/fortnet>`_ and the Atomic Simulation
        Environment (`ASE <https://wiki.fysik.dtu.dk/ase/>`_). The calculator employs
        Fortnet as a prediction engine for the total energy of a system as well as the
        calculation of atomic forces, e.g. for geometry optimizations and molecular
        dynamics.
        
        |logo|
        
        Installation
        ============
        
        Please note, that this package has been tested for Python 3.X support. Its usage
        additionally requires
        
        - `Atomic Simulation Environment
          <https://wiki.fysik.dtu.dk/ase/install.html>`_ (`ase`)
        - `Fortnet Python tools <https://github.com/vanderhe/fortnet-python>`_
          (`fortnet-python`)
        
        as well as the `pytest` framework in order to run the regression tests.
        
        Via the Python Package Index
        ----------------------------
        
        First, make sure you have an up-to-date version of pip installed::
        
          python -m pip install --upgrade pip
        
        The package can be downloaded and installed via pip into the active Python
        interpreter (preferably using a virtual python environment) by ::
        
          pip install fortnet-ase
        
        or into the user space issueing::
        
          pip install --user fortnet-ase
        
        Locally from Source
        -------------------
        
        Alternatively, you can install it locally from source, i.e. from the root folder
        of the project::
        
          python -m pip install .
        
        Documentation
        =============
        
        |docs status|
        
        Consult following resources for documentation:
        
        * `Step-by-step instructions with selected examples (Fortnet Recipes)
          <https://fortnet.readthedocs.io/en/latest/interfaces/ase/index.html>`_
        
        Contributing
        ============
        
        New features, bug fixes, documentation, tutorial examples and code testing is
        welcome during the ongoing fortnet-ase development!
        
        The project is `hosted on github <https://github.com/vanderhe/fortnet-ase/>`_.
        Please check `CONTRIBUTING.rst <CONTRIBUTING.rst>`_ for guide lines.
        
        I am looking forward to your pull request!
        
        License
        =======
        
        fortnet-ase is released under the BSD 2-clause license. See the included
        `LICENSE <LICENSE>`_ file for the detailed licensing conditions.
        
        .. |logo| image:: ./utils/art/logo.svg
            :alt: Fortnet logo
            :width: 90
            :target: https://github.com/vanderhe/fortnet/
        
        .. |license| image:: https://img.shields.io/github/license/vanderhe/fortnet-ase
            :alt: BSD-2-Clause
            :scale: 100%
            :target: https://opensource.org/licenses/BSD-2-Clause
        
        .. |latest version| image:: https://img.shields.io/github/v/release/vanderhe/fortnet-ase
            :target: https://github.com/vanderhe/fortnet-ase/releases/latest
        
        .. |doi| image:: https://zenodo.org/badge/356394988.svg
           :target: https://zenodo.org/badge/latestdoi/356394988
        
        .. |docs status| image:: https://readthedocs.org/projects/fortnet/badge/?version=latest
            :alt: Documentation Status
            :scale: 100%
            :target: https://fortnet-python.readthedocs.io/en/latest/
        
        .. |issues| image:: https://img.shields.io/github/issues/vanderhe/fortnet-ase.svg
            :target: https://github.com/vanderhe/fortnet-ase/issues/
        
        .. |build status| image:: https://img.shields.io/github/workflow/status/vanderhe/fortnet-ase/CI
            :target: https://github.com/vanderhe/fortnet-ase/actions/
        
Platform: any
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: BSD License
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.7
Description-Content-Type: text/x-rst
