Releases: molssi-seamm/geometry_analysis_step
Releases · molssi-seamm/geometry_analysis_step
Fixing development issues and documentation
Initial release
Initial release providing the following:
- Generating lists of all valence terms – bonds, angles, dihedrals, and out-of-planes – plus their value for the current structure. This functionality relies on the description of the bonds in the structure.
- Creating lists of terms and their values as specified in the input. Note that in this case the atoms do not need to be connected by bonds in the structure.
- Printing the tables of results to the output.
- Outputing the data to one or more tables.
- Storing the data in the internal SEAMM database. (Coming soon!)