Interfacing Fortnet with the Atomic Simulation Environment
Project description
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.
Installation
The package can be installed via conda-forge:
conda install fortnet-ase
Alternatively, 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
Documentation
Consult following resources for documentation:
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.
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Hashes for fortnet_ase-0.1-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 8ff6cf595526ef4f672865c72b58c174105bd34fcdd7a86e2b78f07fd585f2b6 |
|
MD5 | 6d34c7e00f1a83f9fd23404df612f976 |
|
BLAKE2b-256 | b0f0ea365bfdb305c1516349827a849b7b344705710d5a2746b5d7ecfeb1f323 |