We recommend using a conda virtual environment to manage dependencies. You can install conda via Miniforge.
Create and activate a new conda virtual environment:
conda create -n ppmat python=3.10
conda activate ppmat
We currently develop under Python 3.10 environment and recommend using Python 3.10 or newer.
Install the appropriate PaddlePaddle version based on your CUDA version. Refer to the PaddlePaddle Official Website for installation commands. We recommend installing PaddlePaddle version >= 3.1 or the develop version.
For example, in a CUDA 12.6 environment, install the paddlepaddle-gpu version:
python -m pip install paddlepaddle-gpu==3.1.0 -i https://www.paddlepaddle.org.cn/packages/stable/cu126/
After installation, verify the installation with:
python -c "import paddle; paddle.utils.run_check()"
If you see "PaddlePaddle is installed successfully! Let's start deep learning with PaddlePaddle now.", the installation was successful.
# Clone PaddleMaterials repository
git clone https://github.com/PaddlePaddle/PaddleMaterials.git
# Navigate to PaddleMaterials directory
cd PaddleMaterials
# Install dependencies
pip install --upgrade pip setuptools==68.2.2 wheel
pip install setuptools_scm
pip install Cython
# Install 3rd dependency paddle_scatter manully
git clone https://github.com/PFCCLab/paddle_scatter.git
cd paddle_scatter
pip install -v . --no-build-isolation
cd ..
# Install in editable mode
pip install -e . --no-build-isolation
# pip install -e . --no-build-isolation -i https://pypi.tuna.tsinghua.edu.cn/simple recommended if you are in China
Predict material properties using the MegNet model:
python property_prediction/predict.py --model_name='megnet_mp2018_train_60k_e_form' --weights_name='best.pdparams' --cif_file_path='./property_prediction/example_data/cifs/'
Predict energy and forces using the MatterSim model:
python interatomic_potentials/predict.py --model_name='mattersim_1M' --weights_name='mattersim-v1.0.0-1M_model.pdparams' --cif_file_path='./interatomic_potentials/example_data/cifs/'
For more usage instructions, refer to the Get Started documentation.