1. Fixed issue with xyz formatting. 2. New banner including version number
0.8.0
Notable Changes
1. Scheme for rejecting bad geometries from ensemble generation. 2. Better batch handling of omega tuning and conformational search 3. Bug fixes.
0.7.0
Notable Changes
1. Added possibility of classifying conformations after second round of optimzations in conformational search 2. Better convergence check for frequency files 3. Bug fixes
0.6.1
Notable changes
1. Added a function to check frequency files for convergence issues.
0.6.0
Notable changes
1. Reintroduced tool to help get rid of imaginary frequencies
0.5.0
Notable Changes
1. Improved conformational search 2. Changed format of Magnitudes files for compatibility with NEMO 3. Bug fixes