cube-scripts

The project contains scripts for working with Gaussian cube files and related.

cube-find-voxel.py

The script finds the values of the property in the set of given points. Points are read from file.

Requirements: numpy, argparse

usage: cube-find-voxel.py [-h] [-c CUBE] [-p POINTS] [-o OUTPUT] [-f | -a | -b]

optional arguments:
-h, --help -- show this help message and exit
-c CUBE, --cube CUBE -- Cube file name
-p POINTS, --points POINTS -- Name of the file with the list of points coordinates
-o OUTPUT, --output OUTPUT -- Output filename
-f, --fractional points coordinates are given in fractional coordinates (default)
-a, --angstrom points coordinates are given in angstroms
-b, --bohr points coordinates are given in bohrs

vtk2cube.py

The script reads binary vtk file from adf and xyz file with atomic coordinates and writes a cube file.

Requirements: numpy, vtk, argparse

usage: vtk2cube.py [-h] [-v VTK] [-c COORDS] [-o OUTPUT]

optional arguments:
-h, --help -- show this help message and exit
-v VTK, --vtk VTK -- VTK file name
-c COORDS, --coords COORDS -- XYZ atomic coordinates file name
-o OUTPUT, --output OUTPUT -- Output cube file name \

multiplicate-cube.py

usage: multiplicate-cube.py [-h] [-c CUBE] [-o OUTPUT] [-r Nx Ny Nz]

optional arguments:
-h, --help show this help message and exit
-c CUBE, --cube CUBE Cube file name
-o OUTPUT, --output OUTPUT Output filename
-r Nx Ny Nz, --repite Nx Ny Nz Number of repetitions. Nx - along the first translation vector,
Ny - along the second translation vector, Nz - along the third translation vector.

Known problems

vtk2cube.py doesn't work with anaconda python on windows
multiplicate-cube.py works only with rectangular mesh