马祖驹

2025.7

使用root用户安装，后续用户使用module调用

直接安装phono3py，自带phonopy

1. 使用 Conda 在指定的路径 `/opt/pub/softwares/phono3py` 下创建一个新的 Python 环境，环境中安装 Python 3.9，并且从 conda-forge 频道获取包，同时自动确认

conda create -p /opt/pub/softwares/phono3py python=3.9 -c conda-forge -y

2. 激活环境：conda activate /opt/pub/softwares/phono3py

3. 安装phono3py和phonopy: conda install -c conda-forge phono3py -y

从输出可以看出，同时安装了phonopy和phono3py

  phono3py           conda-forge/linux-64::phono3py-3.17.1-py39he0328cc_0

  phonopy            conda-forge/linux-64::phonopy-2.41.1-py39he0328cc_0

在/opt/pub/softwares/phono3py/bin下可以看到phonopy和phono3py

4. 到/opt/pub/modulefiles/softwares/phono3py下创建3.17.1.lua文件

5. module refresh

6. module avail

7. module load phono3py/3.17.1便可以调用phonopy和phono3py

如果出现phonopy调用错误，可能是因为之前安装了旧的版本，使用module unload phonopy，然后在module load phono3py/3.17.1

(base) [zjma@yanli 2-dfpt]$ module load phono3py/3.17.1

phono3py version: 3.17.1

phonopy version: 2.41.1

Python version: 3.9

(base) [zjma@yanli 2-dfpt]$ which phonopy

/opt/pub/softwares/phono3py/bin/phonopy

(base) [zjma@yanli 2-dfpt]$ which phono3py

/opt/pub/softwares/phono3py/bin/phono3py

8. 获取phonopy-spectroscopy

安装：pip install numpy pyyaml h5py

获取：git clone https://github.com/JMSkelton/Phonopy-Spectroscopy.git

创建/opt/pub/modulefiles/softwares/phonopy-spectroscopy/1.0.lua

调用：module load phonopy-spectroscopy