Version 0.8.2

New

• Allow computing charge molecules in the C2Pk input.
• Compute the multipole integrals in the center of mass.
• A new variable called aux_fix has been introduced to change the quality of the auxiliary basis set
  for hybrid calculation. The possible values are: "low", "medium", "good", "verygood" and "excellent".
  The default value is: verygood.
• Return a input_parameters.yml file containing the input after all the preprocessing steps.
• smiles_calculator script to compute molecular properties from smiles.

Changed

• Replace qmflows.utils with more-itertools

• Use f-strings

• Clean C++ interface to libint

• The path_basis variable in the yaml input, points to the folder where all the CP2K basis are located.
  By Default this variable points to /nac/basis where there is some default basis.

Removed

• Unused code to compile the C++ interface to libint
• The path_potential variable has been removed since it is superseded by the path_basis.

Fixed

• Passed to libint2 the Cartesian coordinates in Angstrom instead atomic units.