DiSPy is a utility for applying the distortion symmetry method (DSM) to the calculation of minimum energy pathways using the nudged elastic band (NEB) algorithm. For information on how to run DiSPy, including all relevant and necessary input parameters, see the PDF manual in the "docs" folder. Details on the DSM can be found in Ref. [1-3]. Example calculations can be found in the "examples" folder.

DiSPy is able to run with Python 3.7x and requires numpy, spglib and pymatgen (Python Materials Genomics). It can be manully installed by typing:

python setup.py install

Note that a fortran compiler is required. Testing has been done with gfortran only.

[1] J.M. Munro et. al. Implementation of distortion symmetry for the nudged elastic band method with DiSPy. npj Comp. Mat. 5, 52 (2019).

[2] J.M. Munro et. al. Discovering minimum energy pathways via distortion symmetry groups. Phys. Rev. B. 98, 085107 (2018).

[3] B.K. VanLeeuwen & V. Gopalan. The antisymmetry of distortions. Nat. Commun. 6, 8818 (2015).