qcscine/utilities: Release 4.0.0

Changes:

• Improve GDIIS: numerical stability
• Improve BFGS: add automatic damping
• Improve EVF and Bofill: allows to select mode and follows mode independent of order
• Add periodic boundary conditions
• Add support for CP2K
• Improve Gaussian interface: allows to reuse SCF results as guesses in subsequent calculations and to retrieve molecular orbital coefficients
• Add support for Turbomole
• Improve MD: Fix a bug regarding the time step size, check gradient calculations for SCF convergence, add the option to use bias potentials and add a stochastic dynamics integrator
• Add Python bindings for CalculatorWithReference
• Add Log accessor to Python bindings of Calculator and CalculatorWithReference
• Add Python bindings for Davidson diagonalizer with possibility of having custom sigma vector evaluators/preconditioners
• Add functions to get all closest atoms within a certain distance and to build an atom pair-list
• Distinguish now between true internal, true Cartesian, and Cartesian with removed translation and rotation coordinate systems
• Add Python bindings for ThermochemistryCalculator to calculate thermodynamic properties from a Hessian in Python
• Add Python bindings for SettingsNames
• Add support for the SMD solvation model in ORCA
• Add the option to obtain gradients from a CalculatorWithReference in MD simulations
• Refactoring of GeometryUtilities into sub-namespaces
• Add data structures needed for downstream methods that are general to linear response methods
• Remove Logger option for downstream LcaoMethods as it can be accessed through the calculator interface
• Refactor Davidson diagonalizers:
  • Create IterativeDiagonalizer interface
  • Create KrylovDiagonalizer interface, inheriting from IterativeDiagonalizer
  • Create the 2 versions, NonOrthogonalDavidson and OrthogonalDavidson
  • Add Python bindings for OrthogonalDavidson and NonOrthogonalDavidson, tested in Python and added an example on how to extend the SigmaVectorEvaluator to customize the Davidson directly in Python