duartegroup/autodE: 1.2.0

Major updates some of which break backwards compatibility. Includes refactoring, usability and feature updates. See https://duartegroup.github.io/autodE/changelog.html

• Unify PESs in https://github.com/duartegroup/autodE/pull/98
• Keyword type inference in https://github.com/duartegroup/autodE/pull/100
• QChem wrapper in https://github.com/duartegroup/autodE/pull/101
• Numerical hessians by https://github.com/duartegroup/autodE/pull/102
• Modify Calculation get_energy in https://github.com/duartegroup/autodE/pull/105
• Improve Molecule constructor in https://github.com/duartegroup/autodE/pull/106
• IDPP for NEB in https://github.com/duartegroup/autodE/pull/104
• Improve TS guess functions in https://github.com/duartegroup/autodE/pull/108
• User features in https://github.com/duartegroup/autodE/pull/111
• Adds ORCA version extraction in https://github.com/duartegroup/autodE/pull/109
• Refactor multistep reaction in https://github.com/duartegroup/autodE/pull/110
• Gaussian wrapper bugfix 🐞 in https://github.com/duartegroup/autodE/pull/112
• Improve examples in https://github.com/duartegroup/autodE/pull/107
• Initial on-board optimisations in https://github.com/duartegroup/autodE/pull/85
• Documentation update in https://github.com/duartegroup/autodE/pull/116
• MOPAC input fix 🐞 in https://github.com/duartegroup/autodE/pull/115
• Allow free energy profiles with association complexes in https://github.com/duartegroup/autodE/pull/120
• Check for sufficient available memory in https://github.com/duartegroup/autodE/pull/119
• Add default low_sp keywords in https://github.com/duartegroup/autodE/pull/121
• Update documentation in https://github.com/duartegroup/autodE/pull/122
• Improve unit test coverage in https://github.com/duartegroup/autodE/pull/124

Full Changelog: https://github.com/duartegroup/autodE/compare/v1.1.3...v1.2.0