added required frame_convention argument to cell parameter conversions #585
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This PR makes the functions
utils.unitcell.cell_parameters_to_vectors()
andutils.unitcell.vectors_to_cell_parameters()
more flexible by adding an additional argumentframe_convention
. This required argument takes a list of three integers that define the order of axes and vectors.The convention dictates that the c[0]th cell vector is colinear with the c[0]th-axis, the c[1]th cell vector is perpendicular to the c[2]th-axis, and the c[2]th cell vector is defined to give a right-handed coordinate system. In common crystallographic shorthand,$x_{c_0}$ // $a_{c_0}$ , $x_{c_2}$ // $a_{c_2}^*$ .
The new argument is set to be required, as there is no "default" option for non-orthotropic materials - different conventions are more suitable for different materials.