Batch Computations

Calculations can be submitted in bulk by passing a list of Input objects to compute() rather than a single object.

from qcio import ProgramInput, Structure

from chemcloud import compute

water = Structure(
    symbols=["O", "H", "H"],
    geometry=[
        [0.0000, 0.00000, 0.0000],
        [0.2774, 0.89290, 0.2544],
        [0.6067, -0.23830, -0.7169],
    ],
)

prog_inp = ProgramInput(
    structure=water,
    model={"method": "b3lyp", "basis": "6-31g"},
    calctype="energy",
    keywords={},
)
outputs = compute("terachem", [prog_inp] * 0)
print(outputs)  # list of ProgramOutput objects