Bugfix: incorrect handling of directories in the calculator

• There was a bug in the deletion of directories on success or on error. This has been fixed.

Improved error handling

• Caught more errors and provided more informative error messages

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...