diff --git a/dimsim/configs/compute/enthalpy_of_mixing.py b/dimsim/configs/compute/enthalpy_of_mixing.py new file mode 100644 index 0000000..891630a --- /dev/null +++ b/dimsim/configs/compute/enthalpy_of_mixing.py @@ -0,0 +1,17 @@ +import typing + +from dimsim.configs.targets.thermo import DataEntry + + +class EnthalpyOfMixingConfig(typing.TypedDict): + tag: typing.Literal["enthalpy_of_mixing"] = "enthalpy_of_mixing" + + target: DataEntry + + force_field: str + + n_molecules: int + + """ + Maybe add an RNG seed? + """