Releases: molssi-seamm/seamm_ase
Releases · molssi-seamm/seamm_ase
Improved error handling
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...