Python generate_pyscf_to_afqmc 예제들

예제 #1

def test_pyscf_to_afqmc_minimal_init():
    from machines import job
    from qmcpack_converters import PyscfToAfqmc, generate_pyscf_to_afqmc

    sim = generate_pyscf_to_afqmc(job=job(machine='ws1', cores=1), )

    assert (isinstance(sim, PyscfToAfqmc))

    clear_all_sims()

예제 #2

def get_pyscf_to_afqmc_sim(**kwargs):
    from machines import job
    from qmcpack_converters import PyscfToAfqmc, generate_pyscf_to_afqmc

    sim = generate_pyscf_to_afqmc(job=job(machine='ws1', cores=1), **kwargs)

    assert (isinstance(sim, PyscfToAfqmc))

    return sim