Implementation of the DFT-D3 dispersion model in Jax. This module allows to calculate dispersion energies for arbitrary boundary conditions using Jax M.D.'s space transformation map.
For details on the D3 dispersion model see
For alternative implementations also check out
- simple-dftd3:
- Simple reimplementation of the DFT-D3 dispersion model in Fortran with Python bindings
- dftd4:
- Generally applicable charge-dependent dispersion model in Fortran with Python bindings
- torch-dftd:
- PyTorch implementation of DFT-D2 and DFT-D3
- tad-dftd3:
- Implementation of the DFT-D3 dispersion model in PyTorch
This project is hosted on GitHub at awvwgk/dispax. Obtain the source by cloning the repository with
git clone https://github.com/awvwgk/dispax cd dispax
We recommend using a conda environment to install the package. You can setup the environment manager using a mambaforge installer. Install the required dependencies from the conda-forge channel.
mamba env create -n jax -f environment.yml mamba activate jax
Install this project with pip in the environment
pip install .
Add the option -e for installing in development mode.
The following dependencies are required
You can check your installation by running the test suite with
pytest tests/ --pyargs dispax --doctest-modules
This is a volunteer open source projects and contributions are always welcome. Please, take a moment to read the contributing guidelines.
Licensed under the Apache License, Version 2.0 (the “License”); you may not use this file except in compliance with the License. You may obtain a copy of the License at http://www.apache.org/licenses/LICENSE-2.0
Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an “as is” basis, without warranties or conditions of any kind, either express or implied. See the License for the specific language governing permissions and limitations under the License.
Unless you explicitly state otherwise, any contribution intentionally submitted for inclusion in this project by you, as defined in the Apache-2.0 license, shall be licensed as above, without any additional terms or conditions.