Zenodo publish

cff added (#133)

Co-authored-by: jrudz <[email protected]>

Improved Input Parsing

• new str_to_input_parameters() function for more complete log parsing
• restricted MDAnalysis and Gromacs versions for tpr parsing (MDAnalysis == 2.x.x, Gromacs != 2024.x)

Initial release

Use pypi pkgs (#128)

* Use pypi pkgs

* Fix pyproject