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Description
From a discord thread, code like at the end of this issue is necessary to produce COFs with adequate bond lengths after using PeriodicCollapser during construction because, while the inter-building block bonds within the cell are handled well, the periodic bonds are not.
This requires improved re-definition of the unit cell after optimisation.
Example code:
def scale_unit_cell(
periodic_info,
vector_1_scale=1.,
vector_2_scale=1.,
vector_3_scale=1.,
):
return stk.PeriodicInfo(
vector_1=periodic_info.get_vector_1()*vector_1_scale,
vector_2=periodic_info.get_vector_2()*vector_2_scale,
vector_3=periodic_info.get_vector_3()*vector_3_scale,
)
periodic_info = scale_unit_cell(
periodic_info=construction_result.get_periodic_info(),
vector_1_scale=0.85,
vector_2_scale=0.85,
vector_3_scale=1,
)
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