adf = atoms.get_atomic_distribution_function() structures.append(adf) Traceback (most recent call last): File "ADF.py", line 19, in <module> atoms.set_calculator(SinglePointCalculator(atoms, energy=0, forces=np.zeros((len(atoms), 3)), stress=np.zeros(6), properties=['energy', 'forces'], neighborlist=nl)) File "/export/home/anliying/.local/lib/python3.8/site-packages/ase-3.22.1-py3.8.egg/ase/calculators/singlepoint.py", line 22, in init assert property in all_properties AssertionError

这个错误和之前的错误非常相似，都是 AssertionError。这个错误发生在 ase/calculators/singlepoint.py 文件中的第 22 行，同样是因为指定了一个不存在的属性。请检查你的代码，确保在 atoms.get_atomic_distribution_function() 和 structures.append(adf) 之间没有指定不存在的属性。如果你不确定哪个属性是错误的，可以尝试使用默认属性。

相关问题

修改代码，Traceback (most recent call last): File "ADF2.py", line 22, in <module> adf = atoms.get_atomic_distribution_function(rmin=0, rmax=cutoff, nbins=100) AttributeError: 'Atoms' object has no attribute 'get_atomic_distribution_function'

上述错误提示表明，在 `Atoms` 对象中没有名为 `get_atomic_distribution_function` 的方法。这可能是因为 `Atoms` 对象不是使用 `pymatgen` 库的 `Atom` 类创建的。

以下是一个示例代码，使用 `Atom` 类来创建一个 `Atoms` 对象，并计算其ADF原子分布函数：

from pymatgen.core.structure import Structure
from pymatgen.analysis.local_env import ADF

# 读入POSCAR文件
structure = Structure.from_file("POSCAR")

# 构建Atoms对象
atoms = ADF.get_atoms(structure)

# 计算ADF原子分布函数
cutoff = 10 # ADF分析半径
adf = atoms.get_atomic_distribution_function(rmin=0, rmax=cutoff, nbins=100)

# 将ADF原子分布函数保存至文件
with open("adf.csv", "w") as f:
    for r, g_r in zip(adf.r, adf.g_r):
        f.write("{},{}\n".format(r, g_r))

在该代码中，使用 `Structure.from_file()` 方法读入一个POSCAR文件，并使用 `ADF.get_atoms()` 静态方法构建一个 `Atoms` 对象。接着，使用 `Atoms` 对象的 `get_atomic_distribution_function()` 方法计算ADF原子分布函数，并将结果保存至文件。

需要注意的是，该代码中使用的 `ADF` 类需要先安装 `pymatgen` 的 `analysis` 子模块，可以通过以下命令安装：

pip install pymatgen[analysis]

同时，该代码只是一个示例，实际应用时可能需要根据具体需求进行修改。

Traceback (most recent call last): File "ADF.py", line 18, in <module> atoms.set_calculator(SinglePointCalculator(atoms, energy=0, forces=np.zeros((len(atoms), 3)), stress=np.zeros(6), neighborlist=nl)) File "/export/home/anliying/.local/lib/python3.8/site-packages/ase-3.22.1-py3.8.egg/ase/calculators/singlepoint.py", line 22, in init assert property in all_properties AssertionError。import numpy as np from ase.io import read from ase.build import make_supercell from ase.visualize import view from ase.neighborlist import NeighborList from ase.calculators.singlepoint import SinglePointCalculator # 读入三个POSCAR文件，计算原子分布函数 structures = [] for file in ['structure1.cif', 'structure2.cif', 'structure3.cif']: atoms = read(file) # 构造超胞，避免周期性边界对ADF计算的影响 atoms = make_supercell(atoms, [[2, 0, 0], [0, 2, 0], [0, 0, 2]]) # 计算邻居列表 nl = NeighborList([1.2] * len(atoms), self_interaction=False) nl.update(atoms) # 将邻居列表传递给SinglePointCalculator atoms.set_calculator(SinglePointCalculator(atoms, energy=0, forces=np.zeros((len(atoms), 3)), stress=np.zeros(6), neighborlist=nl)) # 计算原子分布函数 adf = atoms.get_atomic_distribution_function() structures.append(adf) # 将ADF转化为特征矩阵 bins = np.linspace(0, 10, num=100) # 分100个bin adf_hists = [np.histogram(adf, bins=bins)[0] for adf in structures] feature_matrix = np.array(adf_hists) / [len(atoms) for atoms in structures] # 归一化特征矩阵 feature_matrix = feature_matrix / np.linalg.norm(feature_matrix, axis=1, keepdims=True)，基于错误改代码

It seems that the error occurs because the `property` argument is not recognized by the `SinglePointCalculator` constructor.

To fix this error, you can replace the `property` argument with `properties` in the `SinglePointCalculator` constructor. The corrected code should look like this:

atoms.set_calculator(SinglePointCalculator(atoms, energy=0, forces=np.zeros((len(atoms), 3)), stress=np.zeros(6), properties=['energy', 'forces'], neighborlist=nl))

Note that I have also added the `properties` argument with the values `['energy', 'forces']` to specify the properties that the calculator should compute.