ghevcoul / coordinateTransform

A Python script to transform a set of atomic positions between Cartesian and fractional coordinate systems and vice versa.

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coordinateTransform

A Python script to transform a set of atomic positions between Cartesian and fractional coordinate systems and vice versa.

Takes an input file listing the number of atoms, lattice vectors, and atomic positions for a system and converts the coordinates. If the file extension is ".cart" assumes the coordinates are Cartesian and if the extension is ".frac" assumes the coordinates are fractional.

Compatible with Python 2.6/2.7

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A Python script to transform a set of atomic positions between Cartesian and fractional coordinate systems and vice versa.

License:BSD 2-Clause "Simplified" License


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Language:Python 100.0%