common_fleur_wf.py 文件源码

def determine_convex_hull(formation_en_grid):
    """
    Wraps the scipy.spatial ConvexHull algo for our purposes.
    For now only for 2D phase diagrams
    Adds the points [1.0, 0.0] and [0.0, 1.0], because in material science these
    are always there.

    :params: formation_en_grid: list of points in phase space [[x, formation_energy]]
    :returns: a hul datatype
    """
    import numpy as np
    from scipy.spatial import ConvexHull

    # TODO multi d
    # check if endpoints are in
    if [1.0, 0.0] not in formation_en_grid:
        formation_en_grid.append([1.0, 0.0])
    if [0.0, 0.0] not in formation_en_grid:
        formation_en_grid.append([0.0, 0.0])

    points = np.array(formation_en_grid)
    hull = ConvexHull(points)

    return hull