python2.7.12 不包含 numpy 也不包含 pip 所以我无法在 gromacs 中运行我的程序

Question

我手动下载Python 2.7.12，因为在我的 super 文件中，python2.7.15+ 不起作用。

在我的Python 2.7.12中没有pip命令，所以我无法安装networkx和numpy包。

我可以做什么来运行

python cgenff_charmm2gmx.py JZ4 jz4_fix.mol2 jz4.str charmm36-mar2019.ff

我正在尝试在我的 python 2.7.12 上 boostrap pip。但这也给出了一个错误:

suchi@DESKTOP-TR0BVV2:/mnt/c/Users/Microsoft/Desktop/Gromacs/Complex1$ python cgenff_charmm2gmx_py3.py UNK1 jz4_fix.mol2 jz4.str charmm36-jul2017.ff Traceback (most recent call last): File "cgenff_charmm2gmx_py3.py", line 50, in import numpy as np ImportError: No module named 'numpy' suchi@DESKTOP-TR0BVV2:/mnt/c/Users/Microsoft/Desktop/Gromacs/Complex1$

============ DONE ============
Conversion complete.
The molecule topology has been written to jz4.itp
Additional parameters needed by the molecule are written to jz4.prm, which needs to be included in the system .top
============ DONE ============

Answer 1

您可以先手动安装pip。下载get-pip.py然后执行它 使用下面的命令。

# download the get-pip.py
wget https://bootstrap.pypa.io/get-pip.py

# use these 2 commands to make sure you have selected the right python
which python
python --version

# install pip, should work for both python2 and python3
python get-pip.py

然后，您可以安装几乎所有您需要的软件包。 例如，

python -m pip install numpy

安装numpy。