AiiDA plugin for DeepMD a machine learning potential function
This plugin is the default output of the AiiDA plugin cutter, intended to help developers get started with their AiiDA plugins.
Plugins templated using the plugin cutter
- include a calculation, parser and data type as well as an example of how to submit a calculation
- include basic regression tests using the pytest framework ( (submitting a calculation, ...)
- can be directly pip-installed (and are prepared for submisson to PyPI
- include a documentation template ready for Read the Docs
- come with Github Actions configuration - enable it to run tests and check test coverage at every commit
- come with pre-commit hooks that sanitize coding style and check for syntax errors - enable via
pre-commit install
For more information on how to take advantage of these features, see the developer guide of your plugin.
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Add input files using
SinglefileData
:SinglefileData = DataFactory('singlefile') inputs['file1'] = SinglefileData(file='/path/to/file1') inputs['file2'] = SinglefileData(file='/path/to/file2')
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Specify command line options via a python dictionary and
DiffParameters
:d = { 'ignore-case': True } DiffParameters = DataFactory('deepmd') inputs['parameters'] = DiffParameters(dict=d)
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DiffParameters
dictionaries are validated using voluptuous. Find out about supported options:DiffParameters = DataFactory('deepmd') print(DiffParameters.schema.schema)
pip install aiida-deepmd
verdi quicksetup # better to set up a new profile
verdi plugin list aiida.calculations # should now show your calclulation plugins
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
./example_01.py # run test calculation
verdi process list -a # check record of calculation
The plugin also includes verdi commands to inspect its data types:
verdi data deepmd list
verdi data deepmd export <PK>
git clone https://github.com/unkcpz/aiida-deepmd .
cd aiida-deepmd
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.
MIT