安装deepmd套件、deepchem、rdkit等软件包的python环境

安装deepmd套件、deepchem、rdkit等软件包的python环境

2021-03-18 By Junwu Chen

来自我的github

方法1 (Method 1)

1. 安装anaconda或miniconda (install anaconda/miniconda)

2. 用conda创建python3.6的虚拟环境 (create a python3.6 virtual environment by conda):

conda create -n deepc python=3.6  libprotobuf==3.8.0

激活刚创建的python虚拟环境 (activate the created virtual environment):

conda activate deepc

3. 安装deepmd-kit (install deepmd-kit):

conda install deepmd-kit=*=*cpu lammps-dp=*=*cpu -c deepmodeling

4. 安装dpgen0.8.1 (install dpgen 0.8.1):

pip install pymatgen==2019.6.5 \
            monty==2.0.4 \
            ase==3.17.0 \
            paramiko==2.6.0 \
            custodian==2019.2.10 \
            dpgen==0.8.1

5. 安装deepchem (install deepchem):

pip install deepchem==2.5.0

6. 安装rdkit (install rdkit):

conda install -y -c conda-forge rdkit

安装结束

方法2 (Method 2)

使用yml快速配置conda虚拟环境 (Use .yml file to quickly configure the conda virtual environment)

1. 安装anaconda或miniconda (install anaconda/miniconda)

2. 从.yml文件创建python虚拟环境 (Use .yml file to create desired conda virtual environment):

conda env create -f deepc_environment.yml

deepc_environment.yml文件在我的github中可以找到(https://github.com/jwchen25/study_deepmd)