Version 0.3

Warning

This version introduces some breaking changes. Please read carefully the following release notes.

Whats new?

Whole Wulfric was refactored. Majority of the functionality remained the same, however in some parts of the package the interface or the internal organization changed. Therefore version 0.3 introduce some breaking changes:

• Atom

  • Spin and magnetic moment are related trough Atom.g_factor.

  • Spin, magnetic moment now have default values and always return a value (previously if undefined they raised a ValueError).

• Standardization is not silent anymore:

  • No automatic standardization is performed when the Lattice or Crystal is created.

  • If method or property requires standardization, it will raise a ValueError if the object is not standardized.

  • Standardization can be called explicitly via Lattice.standardize() and Crystal.standardize()

0.3.0

The changes are described above and:

• Add Crystal.copy(), Lattice.copy(), Atom.copy() and Kpoints.copy() methods.

• Add Crystal.shift_atoms() and Crystal.cure_negative() methods.

• Add delta_max parameter to the Lattice.type() method.

0.3.1

• Add Kpoints.hs_table() method, that displays the table with the high-symmetry points.

• Add convention argument to the lattice_example() function.