goodvibes: quasi-harmonic thermochemical corrections & more!
Hi comp_chemists!
We (Paton Lab at Colorado State) developed goodvibes several years ago for applying Grimme & Truhlar style entropy corrections to compchem outputs.
Additional features were gradually added over time (plotting energy profiles, selectivity predictions, deduplicating and conformers), although the code became slower and bit clunky.
We went back to the lab and revamped the code, and recently released goodvibes version 4. Hopefully users will find parsing much faster and greater stability over different outputs (orca5, orca6, g16, qchem6, ase, xTB). The commandline version should look familiar: however, we substantially updated the python API making it much easier to import and call goodvibes from within other python projects or notebooks. Some examples are in the updated read-the-docs.
For the up-to-date version, pip install git+https://github.com/patonlab/GoodVibes.git
Anyway, please let us know bugs, feature requests etc!