Added to the functionality and consolidated the code

• Added method to calculate the Hessian via finite differences using ASE
• Added references and citations where appropriate
• Made the calculator less specific to optimization

Added name and configuration to track instances

Merge pull request #1 from molssi-seamm/dev

Added name and configuration to the calculator to keep track of different instances.

Calculator required to have 'implemented_properties' and 'nolabel' defined

2024.8.2.1

Calculator required to have 'implemented_properties' and 'nolabel' de…

Initial version

2024.8.2

Fixed more CI issues...