:D 获取中...

1 normal version python

1.1 Some Differences between Python 2 and Python 3

Python2 Python 3
print "aa" print("aa")
raw_input("name:") input("name:")
dict.keys().sort().reverse() sorted(dict.keys()).reverse()
4/2=2 /2=2.0
print >>sys.staerr, "fatal error" print ("fatal error", file=sys.stderr)

1.2 Tips

  • pause: os.system("pause");
  • 每一个变量和数组都要初始化， 如list = [0]*12 or list =[0,0,0,0,0,0,0,0,0,0,0,0],下标0-11
  • range(1,12)为1-11,range(12)为0-11.
  • obj= {100: 0.01, 60: 0.015},keys = sorted(obj.keys()).reverse, for key in keys:... obj.get(key)...
  • d= []; d.append(a); d.append([a,b]); c=(i%1000)//100
  • b = a[:] 数组复制
  • print(i,"*",j,"=",mul,"\t",end=""); 不换行,输出时最后要加上print("")
  • 当前时间： time.strftime('%Y-%m-%d %H:%M:%S',time.localtime(time.time()))
  • Exit cycle: break, nothing: pass
  • logical difine: LRun = False
  • import numpy as np; print(np.sqrt(3));
  • 格式化输出： print('英文 = %s,空格 = %s,数字 = %s,其他 = %s' % (char,space,num,other))
  • 判断类型i.isalpha();i.isspace();i.isnumeric() or import re;re.match('[a-zA-Z]',i);re.match('\s',i);re.match('\d',i)

2 install conda python

  • basic
wget https://repo.anaconda.com/miniconda/Miniconda3-py38_23.1.0-1-Linux-x86_64.sh
bash Miniconda3-py38_23.1.0-1-Linux-x86_64.sh -b -p condahome
  • activate Python
eval "$(condahome/bin/conda shell.bash hook)"
  • update and add channel
#conda update --yes conda
conda config --add channels conda-forge
conda config --add channels https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/free/
conda config --add channels https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/main/
conda config --set show_channel_urls yes
  • install phonopy on one computer
conda create -n phonopy  python=3.8
conda activate phonopy
conda install seekpath scipy spglib ase
conda install -c conda-forge phonopy phono3py
cd condahome
tar -cvf phonopy.tgz pkgs/ envs/phonopy/
conda deactivate
## copy phonopy.tgz to another coputer
## uset seperate env for other package, such as   pymatgen,thirdorder

conda create -n bte  python=3.6
conda activate 
conda install numpy scipy 
conda deactivate
  • install phonopy on another computer offline

bash Miniconda3-py39_23.1.0-1-Linux-x86_64.sh -b -p ~/.soft_local/miniconda
rm -rf  /home/muyw/.soft/miniconda/pkgs 
tar -xvf pyclone.tgz
mv pkgs /home/muyw/.soft/miniconda/
eval "$(~/.soft_local/miniconda/bin/conda shell.bash hook)"
## conda remove -n phonopy --all
conda create -n phonopy --clone envs/phonopy
conda create -n bte --clone envs/bte
  • add python 2.7
conda create -n py2 python=2.7
conda activate py2
conda install nomkl numpy 
conda deactivate

2.1 Commands

# conda install package_name
# conda remove package_name
# conda update package_name
# 查看已安装的包
conda list
# 搜索安装包
conda search search_term
# 安装指定版本的包
conda install numpy=1.11
# 更新环境中的所有包
conda update --all 

#######################
# 安装numpy,scipy,matplotlib  
conda install numpy scipy matplotlib
conda install spglib  ase

3 Win10

  • 安装Anaconda3
  • Add the paths for anaconda3, anaconda3/Scripts and anaconda3\Library\bin to envirenment variable PATH.
conda  install -c conda-forge  ase seekpath  pymatgen

4 install python with pip

  ## Download 
  wget https://www.python.org/ftp/python/3.10.9/Python-3.10.9.tgz
  tar -xvf Python-3.10.9.tgz
  cd Python-3.10.9
  
  ## Install
 ./configure  --prefix=/home/muyw/.soft/python3 --enable-optimizations --enable-shared
 make 
 make install 
 
 ## Environmet Variable 
export PYTHON_HOME=/home/muyw/.soft/python3
export PATH=${PYTHON_HOME}/bin:$PATH

## pip install 
pip3 install numpy scipy h5py pyyaml matplotlib  
pip3 install spglib ase seekpath

4.1 Errors

4.1.1 Error 1 WARNING: pip is configured with locations that require TLS/SSL, however the ssl module in Python is not available.

  1. Ref: 解决：pip is configured with locations that require TLS/SSL_witton的博客-CSDN博客_pip is configure with location
mkdir ~/.pip
vi ~/.pip/pip.config

### add 
[global]
index-url = http://mirrors.aliyun.com/pypi/simple/

[install]
trusted-host = mirrors.aliyun.com