AiiDA plugin for wrapping the atomistic simulation environment.
- Add input files using
SinglefileData:SinglefileData = DataFactory('singlefile') inputs['files']['file1'] = SinglefileData(file='/path/to/file1') inputs['files']['file2'] = SinglefileData(file='/path/to/file2')
pip install aiida-ase-basic
verdi quicksetup # better to set up a new profile
verdi plugin list aiida.calculations # should now show your calclulation pluginsverdi code setup # set up python code 'python3'
cd examples
verdi run example_emt.py python3
git clone https://github.com/ltalirz/aiida-ase-basic .
cd aiida-ase-basic
pip install -e .[pre-commit,testing] # install extra dependencies
pre-commit install # install pre-commit hooks
pytest -v # discover and run all testsSee the developer guide for more information.
MIT