Installation¶

Install metatrain with pip:

pip install metatrain

Install specific models by specifying the model name. For example, to install the SOAP-BPNN model:

pip install metatrain[soap-bpnn]

We also offer a conda installation:

conda install -c conda-forge metatrain

⚠️ The conda installation does not install model-specific dependencies and will only work for architectures without optional dependencies such as PET.

After installation, you can use mtt from the command line to train your models!

Shell Completion¶

metatrain comes with completion definitions for its commands for bash and zsh. You must manually configure your shell to enable completion support.

To make the completions available, source the definitions in your shell’s startup file (e.g., ~/.bash_profile, ~/.zshrc, or ~/.profile):

source $(mtt --shell-completion)

Running Metatrain¶

Have a look at our Quickstart section to see how to get started with your newly installed metatrain.