qcscine/swoose: Release 1.0.0

Changes:

• parametrization of SFAM molecular mechanics model (large and small systems)
• GAFF molecular mechanics model
• interface through SCINE to xTB and Sparrow
• automated set-up of QM/MM calculations (including automated QM region selection)
• single-point calculations with the molecular mechanics models and with QM/MM models
• Hessian matrix available with MM models
• structure optimizations and molecular dynamics simulations with MM models and with QM/MM models
• library functions to build molecular machine learning models from quantum chemical reference data