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CASM crystallography
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added construct Prim from poscar function #2

Closed seshasaibehara closed 1 year ago

seshasaibehara commented 2 years ago
bpuchala commented 2 years ago

Per our discussion, this is a useful method, but we want to make sure it is clear that the most direct represntation of a POSCAR is a Structure, while Prim includes specification of degrees of freedom. So the plan is to implement the following two methods:

1) make_prim_from_poscar: following the Prim constructor signature, but the occ_dof argument will default to just using the POSCAR atom type as the only occupant allowed on a site, or accept a map of POSCAR type to List of molecule types that will be allowed on sites occupied by that type.

2) make_structure_from_poscar: a method to construct a Structure from a POSCAR

seshasaibehara commented 2 years ago