利用密度泛函理论、分子动力学和机器学习进行高通量计算。https://jarvis.nist.gov网站/
jarvis-tools的Python项目详细描述
安装Jarvis
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建议从https://conda.io/miniconda.html" rel="nofollow">https://conda.io/miniconda.html"安装miniconda环境
bash Miniconda3-latest-Linux-x86_64.sh (for linux) bash Miniconda3-latest-MacOSX-x86_64.sh (for Mac) Download 32/64 bit python 3.6 miniconda exe and install (for windows) Now, let's make a conda environment just for JARVIS:: conda create --name my_jarvis python=3.6 source activate my_jarvis
Git克隆安装(推荐):
pip install numpy scipy matplotlib git clone https://github.com/usnistgov/jarvis.git cd jarvis python setup.py install
替代PIP安装:
pip install numpy scipy matplotlib pip install jarvis-tools
替代nix安装: nix允许一个健壮的、可复制的linux包。要生成用于使用jarvis的nix环境,请按照nix说明进行操作。