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Fix lattice volume calculation #185

Merged
merged 1 commit into from
Apr 26, 2023
Merged

Fix lattice volume calculation #185

merged 1 commit into from
Apr 26, 2023

Commits on Apr 26, 2023

  1. Fix lattice volume calculation 

    Previously, the output file volume was incorrect. It was printed under the 'unitcell' heading, but the code indicatated it was the supercell volume, but the printing happens before the supercell is generated. So in the end it was always the volume of a cubic unit cell.

I've removed the volume() method from the lattice class to avoid any ambiguity about what this volume corresponds to. Now in the unit cell and lattice sections I output the correct volumes.
    @drjbarker
    drjbarker committed Apr 26, 2023
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