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Many codes using mctc-lib have their own wignerseitz.f90 etc. It would make more sense to make the Wigner-Seitz cell a property of mol, same as the lattice parameters, since it is an inherent property of the crystal structure.
Many codes using mctc-lib have their own wignerseitz.f90 etc. It would make more sense to make the Wigner-Seitz cell a property of mol, same as the lattice parameters, since it is an inherent property of the crystal structure.