Release of CENSO 3.0.1

This is a major update to CENSO, finally updating from v2.1.4 to v3.0.1. Version 3.0.1 completely overhauls the code's architecture to improve the API, as well as cleaning up output and improving usability. Overall, this update is focused on improving the code's architecture for developers as well as adding some QOL changes for users. Note, that this is a breaking change and is NOT backwards compatible with previous setups/scripts. However, similar setups can be easily replicated since the functionality did not really change much.

New Features

• templates for TURBOMOLE
• user override of DFA and solvent lookup dicts via JSON files
• automatic recognition of program paths (manual override still possible using config files)
• automatic detection of SLURM job settings (primarily ntasks)

Modifications

• default solvent lookup dict now complete with all supported solvents for all solvent models
• new output format using tabulate
• parallel task management handled using dask
• validation using pydantic
• significantly improved API

Full Changelog: https://github.com/grimme-lab/CENSO/compare/v2.1.4...v3.0.1