Getting started

autoplex is a software for generating and benchmarking machine learning (ML) based interatomic potentials. The aim of autoplex is to provide a fully automated solution for creating high-quality ML potentials. The software is interfaced to multiple different ML potential fitting frameworks and to the atomate2 and ase environment for efficient high-throughput computations. The vision of this project is to allow a wide community of researchers to create accurate and reliable ML potentials for materials simulations.

autoplex is developed jointly by two research groups at BAM Berlin and the University of Oxford.

autoplex is an evolving project and contributions are very welcome! To ensure that the code remains of high quality, please raise a pull request for any contributions, which will be reviewed before integration into the main branch of the code. In the beginning, Janine will take care of the reviews.

Setup

In order to setup the mandatory prerequisites to be able to use autoplex, please follow the installation guide of atomate2.

After setting up atomate2, make sure to add VASP_INCAR_UPDATES: {"NPAR": number} in your ~/atomate2/config/atomate2.yaml file. Set a number that is a divisor of the number of tasks you use for the VASP calculations.

Installation

autoplex relies on the atomate2 and ase frameworks.

Developers installation: Navigate to autoplex and install it by pip install -e .[docs,strict,dev].

Alternatively, the dependencies atomate2 and ase can be installed individually via

pip install atomate2[strict]

pip install ase@git+https://gitlab.com/ase/ase.git@aae51d57721847624cea569f3a2d4bb6aa5032b4

Additionally, to be able to fit and validate ACEpotentials, one also needs to install julia as autoplex relies on ACEpotentials which support fitting of linear ACE and currently no python package exists for the same. Please run following commands to enable ACEpotentials fitting and functionality.

Install Julia v1.9.2

curl -fsSL https://install.julialang.org | sh -s -- default-channel 1.9.2

Once installed, in the terminal run following commands to get Julia ACEpotentials dependencies

julia -e 'using Pkg; Pkg.Registry.add("General"); Pkg.Registry.add(Pkg.Registry.RegistrySpec(url="https://github.com/ACEsuit/ACEregistry")); Pkg.add(Pkg.PackageSpec(;name="ACEpotentials", version="0.6.7")); Pkg.add("DataFrames"); Pkg.add("CSV")'

Additionally, buildcell as a part of AIRSS needs to be installed, if one wants to use the RSS functionality:

curl -O https://www.mtg.msm.cam.ac.uk/files/airss-0.9.3.tgz; tar -xf airss-0.9.3.tgz; rm airss-0.9.3.tgz; cd airss; make ; make install ; make neat; cd ..

Contributing guidelines

Please follow the contributing guidelines!