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Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.

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Tools dependent of the Atomic Simulation Environment (ASE).

The tools have been developed for VASP calculations. Some tools depend on Matplotlib.

``ASE tools'' include functions such as

(i) plotting a slice of a CHGCAR or LOCPOT file. This can be done in any directions thanks to interpolation using fourier transformations,

(ii) averaging a CHGCAR or LOCPOT file in one direction to make a 1D curve,

(iii) adding electron densities from CHGCAR files,

(iv) calculating electron density differences between different CHGCAR files.

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Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.

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  • Python 100.0%