Releases: molssi-seamm/seamm_geometric
Releases · molssi-seamm/seamm_geometric
Improved citation handling
Merge pull request #2 from molssi-seamm/dev Improved citation handling
Added various convergence metrics to results
- Added maximum force, gradient, etc. to results.
- Improved control over when to calculate the Hessian matrix.
- Fixed an issue converting the units of the gradients.
Initial release
Working, and tested, reasonably well.