https://github.com/vanderhe/fortnet-ase
Interfacing Fortnet with the Atomic Simulation Environment
https://github.com/vanderhe/fortnet-ase
atomic-simulation-environment fortnet fortran interface python
Last synced: 2 days ago
JSON representation
Interfacing Fortnet with the Atomic Simulation Environment
- Host: GitHub
- URL: https://github.com/vanderhe/fortnet-ase
- Owner: vanderhe
- License: bsd-2-clause
- Created: 2021-10-18T15:44:46.000Z (over 4 years ago)
- Default Branch: master
- Last Pushed: 2025-01-21T20:36:02.000Z (over 1 year ago)
- Last Synced: 2026-04-06T01:10:44.786Z (about 2 months ago)
- Topics: atomic-simulation-environment, fortnet, fortran, interface, python
- Language: Python
- Homepage: https://github.com/vanderhe/fortnet
- Size: 65.4 KB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 1
-
Metadata Files:
- Readme: README.rst
- Contributing: CONTRIBUTING.rst
- License: LICENSE
- Authors: AUTHORS.rst
Awesome Lists containing this project
README
***********************************************************************
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 `_ and the Atomic Simulation
Environment (`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
`_ (`ase`)
- `Fortnet Python tools `_
(`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)
`_
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 `_.
Please check `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 `_ 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/