Releases: VlachosGroup/PythonGroupAdditivity
Releases · VlachosGroup/PythonGroupAdditivity
Multiple bug fixes
Align thermodynamic property eval with pMuTT
Changes eval_ND_H to get_HoRT, eval_ND_Cp to get_CpoR, and eval_ND_S to get_SoR to improve integration with pMuTT. Also added thermodynamic eval methods for dimensional properties: get_H(T, units), get_S(T, units), and get_Cp(T, units)
Finalize PEP8 and Python 2 to 3 clean-up
Update setup.py Preparation to issue v1.2.0
Solvated adsorbate
Added new GA database of solvated adsorbates (GRWAqueous2018) built as a subset of Gu, et al. using the same training molecules and regressed to the same groups as the surface adsorbate model (GRWSurface2018)
Improve package description
v1.0.1 Release 1.0.1: Improve package description
Initial PIP release on PyPI
v1.0.0 Update README.rst