hbar-team / spycci Goto Github PK

Update the logo, add it to the README.md file, update the documentation logo and, if possible, adjust the theme of the read-the-docs format to be in line with the logo and easily readable.

Implement center of mass, inertia tensor, principal inertia axis, molecule rotations, molecule rotations, molecule translations, molecule alignment, structure interpolations etc.

The tutorial to follow is available here: https://packaging.python.org/en/latest/guides/publishing-package-distribution-releases-using-github-actions-ci-cd-workflows/

Example files already in use can be seen here: https://github.com/ppravatto/SpectroscopyToolbox/tree/main/.github/workflows

The library should be able to correctly generate a System object starting from a program (like Orca or xTB) output file. This is already somewhat implemented in the parse_output functions in the various Engines but it needs to be generalized.