Version 0.2

Warning

This version was not well designed, recommended to skip it in favor of 0.3.

0.2.1

Fix bug with the cell assignment in crystal: Before atoms positions were pinned in absolute coordinates. Now atom's coordinates are pinned in relative coordinates, therefore, if one would scale the cell, then atom's positions will scale as well, as expected.

0.2.0

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 0.2 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).

• Lattice

  • Lattice.type() - add delta_max parameter.

• Fix issues with the test suite of the lattice standardization.

• Add Kpoints.remove_hs_point() method.

• Fix bug in the lattice standardization in the context of the Crystal class. Atoms were not moved to the standard cell from the given one, now they are placed correctly.