Skip to content

rahulkhorana/PolyatomicComplexes

Repository files navigation

PolyatomicComplexes

workflow workflow Github License Code style: black PyPI - Version PyPI - Format PyPI - Downloads

Installation (pip)

  1. Ensure you have python >= 3.11.6 and set up a virtual environment.
pip install virtualenv
virtualenv .env --python=python3.11.6
source .env/bin/activate
  1. Run the following
pip install -U polyatomic-complexes==0.0.8

Note: If you are having trouble with the environment setup please see the following demo in colab: Environment Setup

Installation (Repo)

  1. Clone the repo.

  2. Ensure you have python >= 3.11.6 and set up a virtual environment.

pip install virtualenv
virtualenv .env --python=python3.11.6
source .env/bin/activate
  1. Install the relevant packages.

For standard/minimal usage:

pip install -Ur requirements/requirements.txt

For graph based experiments:

pip install -Ur requirements/requirements_graph.txt

For materials based experiments:

pip install -Ur requirements/requirements_mat.txt
  1. Get all large files from git lfs
git lfs fetch --all
git lfs pull

License

MIT License.

Reference

@misc{khorana2024polyatomiccomplexestopologicallyinformedlearning,
      title={Polyatomic Complexes: A topologically-informed learning representation for atomistic systems}, 
      author={Rahul Khorana and Marcus Noack and Jin Qian},
      year={2024},
      eprint={2409.15600},
      archivePrefix={arXiv},
      primaryClass={cs.LG},
      url={https://arxiv.org/abs/2409.15600}, 
}

Releases

No releases published

Packages

No packages published

Languages