Python package for calculating solution thermochemical parameters. Includes a limited wrapper for COSMOtherm that can handle GSOLV, henry and flashpoint jobs and tools for fitting Abraham solvent and solute parameters and a limited wrapper for Turbomole calculations.
To use the COSMOtherm wrapper users should define the environment variables:
COSMOTHERM corresponding to the COSMOtherm executable ex: /home/gridsan/groups/RMG/Software/COSMOtherm2021/COSMOtherm/BIN-LINUX/cosmotherm
COSMOTHERMPATH corresponding to the COSMOtherm directory ex: /home/gridsan/groups/RMG/Software/COSMOtherm2021