Installation

You can install metatrain with pip:

git clone https://github.com/lab-cosmo/metatrain
cd metatrain
pip install .

In addition, specific models must be installed by specifying the model name. For example, to install the SOAP-BPNN model, you can run:

pip install .[soap-bpnn]

You can then use mtt from the command line to train your models!

Shell Completion

metatrain comes with completion definitions for its commands for bash and zsh. Since it is difficult to automatically configure shell completions in a robust manner, you must manually configure your shell to enable its completion support.

To make the completions available, source the definitions as part of your shell’s startup. Add the following to your ~/.bash_profile, ~/.zshrc (or, if they don’t exist, ~/.profile):

source $(mtt --shell-completion)