Python Virtual Environment¶

Info

Everything here below are written for Linux command line environment. If you are not familiar with it, you should first finish Linux Environment.

venv is a lightweight module that comes with Python installation. You can already use it if you have installed Python. However, on some Linux distributions, you still need to install the python-venv version of Python. However, some Python package depends some non-Python packages, e.g. boost, then install using conda is still a better way.

Make sure you have installed Python¶

You should install Python before creating virtual environment. You can download it here and install it by yourself.

Create a virtual environment using `venv`¶

mkdir matsci
python -m venv matsci

This will create a virtual environment using the name matsci and the environment will be saved into matsci. If you want to choose the specific version of Python (e.g. 3.12), you just use:

python3.12 -m venv matsci

Activate virtual environment¶

source matsci/bin/activate

This will activate matsci.

Install packages¶

Just use pip install to install packages from PyPI.

pip install numpy scipy matplotlib seaborn pandas pymatgen phonopy ase pytables scikit-learn numba glob2 jupyter

Install MACE¶

If you want to install MACE, you can use

pip install mace-torch

If you want to install a specific branch of MACE from GitHub, e.g. multi-head-interface , you can use

pip install git+https://github.com/ACEsuit/mace.git@multi-head-interface

Deactivate virtual environment¶

Just type deactivate to quit this virtual environment.