Release 5.0.0

Changes:

• Add second version of Newton Trajectory algorithm (NT2) for elementary step induction
• Add Gaussian process regression
• Improve BFGS: guarantees positive-definite approximate Hessian
• B-Splines: interpolation and compression of trajectories including energy
• Enable optimization of a geometry together with its unit cell - CP2K:
  • Add xTB support
  • Add stress tensor
• Enable point charge embedding for Turbomole
• Add linear sum assignment algorithm
• Add functionality to evaluate the spin contamination of a single determinant
• Add Python bindings for WavefunctionOutputGenerator and casting utilities from Calculator and CalculatorWithReference.
• Calculators: - Harmonize dispersion correction input
• Code deduplication