Anaconda:没有名为Scientific的模块

Question

我用的是蟒蛇。为了绘制波段结构，我遵循了下面的代码

#!/usr/bin/env python
'''
adapted from https://wiki.fysik.dtu.dk/dacapo/Examples#calculating-a-band-diagram
'''
from ase import *
from ase.calculators.jacapo import *

b = 3.61/2.
bulk = Atoms([Atom('Cu',(0,0,0))],
             cell=[[0,b,b],
                   [b,0,b],
                   [b,b,0]])

calc = Jacapo('2.5.1-Cu.nc',
              pw=340,
              nbands=8,
              symmetry=True,
              kpts=(10,10,10),debug=100)

bulk.set_calculator(calc)

# run the calculation
energy = calc.get_potential_energy()

请访问以下链接：

Plotting band Strucures

我安装了Atomic Simulation Environment (ASE)模块。但是当我运行它时，错误告诉我缺少名为Scientific的模块。

Traceback (most recent call last):
  File "filename.py", line 6, in <module>
    from ase.calculators.jacapo import *
  File "/home/username/anaconda/lib/python2.7/site-packages/ase/calculators/jacapo/__init__.py", line 1, in <module>
    import Scientific
ImportError: No module named Scientific

如果有帮助，/home/username/anaconda/lib/python2.7/site-packages/ase/calculators/jacapo/中的__init__.py文件会显示为：

import Scientific
assert [int(x) for x in Scientific.__version__.split('.')] >= [2, 8]
from ase.calculators.jacapo.jacapo import *

我一直试图找到真正的科学包并安装它，但都是徒劳的。任何帮助都是非常感谢的。

Answer 1

我认为你可能需要安装Scientific，它不是随ASE一起提供的，因为它可能只依赖于某些计算器。Here is a link to Scientific python's installation page.