Allow user to specify a density or Wigner-Seitz radius in supercell creation

mala-project / malada

MALA Data Acquisition: Helpful tools to build data for MALA.

https://mala-project.github.io/malada/

BSD 3-Clause "New" or "Revised" License

1 stars 1 forks source link

Allow user to specify a density or Wigner-Seitz radius in supercell creation #21

Closed timcallow closed 1 year ago

timcallow commented 1 year ago

This PR addresses issue #19.

Previously, to change the density of the supercell, the user had to specify a compression_factor. Now, they can instead specify a mass density or Wigner-Seitz radius, which is more intuitive. There is a check that at least one of compression_factor, density, and radius is specified.

timcallow commented 1 year ago

@RandomDefaultUser I cannot assign the PR to you because I am only a member