API Changes

[matt-chan]

Deprecations:

• LockedH5 and the internal H5 file format have been removed.

Parameters:

• The vasp dump_poscar routine now requires data to contain an attribute cell_frac which contains the return value of the cell.to_frac function.

Return values:

• The obasis attribute no longer contains an instance of obasis. Rather it contains a dict of all elements necessary to instantiate GOBasis. Simply pass it via GObasis(*obasis.values())
• The orb_alpha attribute no longer contains an Orbital instance. It has been replaced by four attributes:
  • orb_alpha: a tuple of (nbasis, nfn). Sufficient to instantiate a Orbital class.
  • orb_alpha_coeffs: formerly Orbitals.coefficients
  • orb_alpha_energies: formerly Orbitals.energies
  • orb_alpha_occs: formerly Orbitals.occs
• The cell attribute is no longer a Cell instance. Rather it contains a numpy array rvecs which is sufficient to instantiate a Cell instance.
• The grid attribute no longer contains an UniformGrid instance. It now contains a dict sufficient to instantiate a UniformGrid instance. It can be used via UniformGrid(*grid.values())
• Vasp IOData instances now require a gvecs attribute to write the coordinates.

Non-API breaking changes:

• The molden coefficient normalization now uses internal code to calculate the overlap integrals. The dependency on gbasis has been removed.

[tovrstra]

@matt-chan I'll close this one for now because the list is becoming outdated. If you feel we should make a complete list of API changes w.r.t. HORTON2 at some point, just let me know.