安装autodE和MORFEUS计算分子描述符

1. 安装autodE

conda create -n autodE python=3.12
conda activate autodE
git clone https://github.com/duartegroup/autodE.git
cd autodE/
conda install --file requirements.txt
python setup.py install
conda config --add channels conda-forge
conda install cffi numpy meson ninja
conda install xtb

源：Documentation:https://duartegroup.github.io/autodE/install.html

2. 安装MORFEUS

conda install -c conda-forge morfeus-ml

源：https://digital-chemistry-laboratory.github.io/morfeus/installation.html