Implement support for helical boundary conditions in gen format #30
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@bhourahine I have a couple of questions regarding the format
shape(lattice) == [3, 1]
), is this the best representation?coord
also supports 1D periodic boundary conditions, however the periodic dimension is always given along the x-axis (shape(lattice) == [3, 3]
), probably requires rotation of the coordinate system to write this in gen formatgeometry.in
can define 1D periodicity as well, have to check in detail how this is supposed to work for theatom_frac
keywords, but same issues as with the Turbomolecoord
formatCurrently tested error conditions for gen format: