core_utils.py 文件源码

def get_samples(desired_data):
    all_samples = []
    for data in desired_data:
        temperatures = np.atleast_1d(data['conditions']['T'])
        num_configs = np.array(data['solver'].get('sublattice_configurations'), dtype=np.object).shape[0]
        site_fractions = data['solver'].get('sublattice_occupancies', [[1]] * num_configs)
        site_fraction_product = [reduce(operator.mul, list(itertools.chain(*[np.atleast_1d(f) for f in fracs])), 1)
                                 for fracs in site_fractions]
        # TODO: Subtle sorting bug here, if the interactions aren't already in sorted order...
        interaction_product = []
        for fracs in site_fractions:
            interaction_product.append(float(reduce(operator.mul,
                                                    [f[0] - f[1] for f in fracs if isinstance(f, list) and len(f) == 2],
                                                    1)))
        if len(interaction_product) == 0:
            interaction_product = [0]
        comp_features = zip(site_fraction_product, interaction_product)
        all_samples.extend(list(itertools.product(temperatures, comp_features)))
    return all_samples