DiSPy
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.
Prerequisites and Compilation
DiSPy is able to run with Python2 or Python3 and requires numpy, spglib and the atomic simulation environment (ASE). 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.
References
[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).