AiiDA-TrainsPot#
Welcome to AiiDA-TrainsPot, the AiiDA workflow that Trains a Potential for you.
Remote Machine Requirements#
AiiDA-TrainsPot requires the following software installed on the remote machine:
Quantum ESPRESSO (at least pw.x executable)
LAMMPS with MACE extension
Installation#
To clone and install the aiida-trains-pot repository:
git clone git@github.com:aiida-trieste-developers/aiida-trains-pot.git
cd aiida-trains-pot
pip install -e .
Note that this command will also install the aiida-core, aiida-quantumespresso, aiida-lammps packages as its dependencies.
For more information on how to install AiiDA and the required services in different environments, we refer to the aiida-core documentation.
To clone and install aiida-lammps (the last release of aiida-lammps was not compatible with MACE):
git clone git@github.com:aiidaplugins/aiida-lammps.git
cd aiida-lammps
pip install .
Install codes for Quantum ESPRESSO, MACE (pre-process, train, and post-process), and LAMMPS. Examples of configuration YAML files can be found in examples/setup_codes.
Install PortableCode for committee evaluation:
portable_codes_installation
If needed, specify in the prepend command the activation command for the Python environment where MACE was installed.
Contributing#
We welcome contributions from everyone. Before you start contributing, please make sure you have read and understood our Contributor License Agreement (CLA). By contributing to this project, you agree to the terms and conditions outlined in our CLA.md.
Please follow our CONTRIBUTING.md to get started.
Contents#
Acknowledgments#
This project was supported by:
Centro Nazionale di Ricerca HPC, Big Data e Quantum Computing.
EU Centre of Excellence “MaX – Materials Design at the Exascale”
