Warning The code is still under heavy development!

Small python package to efficiently remove duplicates from larger structure databases, sample structures and compare structures and feature databases.

We build on prior work, check the bibliography for a listing of references.

Besides the python standard library, we make use of the following open-source libraries:

• pandas
• pymatgen
• ase
• scipy
• sklearn
• tqdm
• numba
• PyCifRW
• matplotlib
• pytest
• sphinx with the napoleon and bibtex extensions

Several of the libraries are supported by NumFocus.

If we use code-snippets from the internet, we acknowledge this in the docstring of the function.

More details can be found in the documentation.

Developers install in editable mode

pip install -e . 

and

pip install pre-commit yapf prospector pylint
pre-commit install

for pre-commit hooks.