poscarUtils#
The
pyprocar.pyposcar.poscar_modify
class is used for general manipulation of the crystal geometry of an electronic structure calculation.The
pyprocar.pyposcar.poscar_supercell
class is used to create a supercell with the given dimension.The
pyprocar.pyposcar.poscarDiff()
function is used to compare two POSCAR files or objects.
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High-level class to change properties of a Poscar-object. |
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class to generate a supercell by providing a supercell matrix. |
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It compares two different Poscar objects. |