The aiida-ce is an aiida plugin which running the cluster expansion by using icet a tool for the construction and sampling of alloy cluster expansions as the backend. The plugin was designed to provided all the functions displayed in tutorials of icet
orm data type
- Structures collection for training is represented using
StructureContainer, it can be initialize from a list of ase structures. Meanwhile, the energies of each structures can be attached to the data to constructed a training set input for
StructureContainer = DataFactory('ce.structures')
ClusterSpaceDatais a data type to represent the cluster information used in the cluster expansion process. Though its real data is the information of each cluster,
ClusterSpaceDatastore the data by its prototype inputs(primitive structure, cutoffs, chemical symbols). The ClusterSpace is then evaluated in the time of running.
ClusterSpaceData = DataFactory('ce.cluster')
Because icet is a pythonic package without the executable files, aiida-ce makes the wrappers of different functions as excutatble files.
- structure generators: EnumCalculation, SqsCalculation
EnumCalculation = CalculationFactory('ce.genenum') SqsCalculation = CalculationFactory('ce.gensqs')
- Train the ce model. Inputs are a
ClusterSpaceDataand the name of fitting method. It will ouput a ce model which can then be used to predict the energies of alloy of the same type.
TrainCalculation = CalculationFactory('ce.train')
pip install aiida-ce verdi quicksetup # better to set up a new profile verdi plugin list aiida.calculations # should now show your calclulation plugins
You need to copy the wrappers into the path in the computer where you gonna to run the executable file.
Here goes a complete example of how to submit a test calculation using this plugin.
A quick demo of how to submit a calculation:
verdi daemon start # make sure the daemon is running cd examples verdi run submit.py # submit test calculation verdi process list -a # check status of calculation
The plugin also includes verdi commands to inspect its data types:
verdi data ce structures list verdi data ce structures dump <PK> verdi data ce structures export <PK> <INDEX> verdi data ce cluster list verdi data ce cluster show <PK> verdi data ce cluster dump <PK>
git clone https://github.com/unkcpz/aiida-ce . cd aiida-ce pip install -e .[pre-commit,testing] # install extra dependencies pre-commit install # install pre-commit hooks pytest -v # discover and run all tests
See the developer guide for more information.