Changelog

Changelog

Version 0.2.6 (2024-10-12)

Added

• Code restructuring

• Documentation build

Version 0.2.5 (2024-10-06)

Added:

• Automatic detection of hydrogen bonds based on the degree of covalence (see API documentation)

• Graph theory oriented approach to generation of of internal coordinates in order to apply it to molecules not fully connected by covalent bonds

• Parser for the support of Gaussian and Orca

• a optional installation (see installation) which provides access to database molecules

• a pymolpro integration to automatically run molpro calculates with .xyz files

Planned for Version 0.2.6:

• Giving users the possibility to input there own internal coordinates (Z-matrix) and visualize differences to the set optained by the algorithm