AiiDA plugin for the Aurora platform.
Project description
aiida-aurora
AiiDA plugin for the Aurora project (autonomous robotic battery innovation platform). A collaboration between EPFL & Empa, within the BIG-MAP Stakeholder Initiative Call 2021-2023.
Repository contents
.github/
: Github Actions configurationci.yml
: runs tests, checks test coverage and builds documentation at every new commitpublish-on-pypi.yml
: automatically deploy git tags to PyPI - just generate a PyPI API token for your PyPI account and add it to thepypi_token
secret of your github repository
aiida_aurora/
: The main source code of the plugin packagedata/
: A newDiffParameters
data class, used as input to theDiffCalculation
CalcJob
classcalculations.py
: A newDiffCalculation
CalcJob
classcli.py
: Extensions of theverdi data
command line interface for theDiffParameters
classhelpers.py
: Helpers for setting up an AiiDA code fordiff
automaticallyparsers.py
: A newParser
for theDiffCalculation
docs/
: A documentation template ready for publication on Read the Docsexamples/
: An example of how to submit a calculation using this plugintests/
: Basic regression tests using the pytest framework (submitting a calculation, ...). Installpip install -e .[testing]
and runpytest
..coveragerc
: Configuration of coverage.py tool reporting which lines of your plugin are covered by tests.gitignore
: Telling git which files to ignore.pre-commit-config.yaml
: Configuration of pre-commit hooks that sanitize coding style and check for syntax errors. Enable viapip install -e .[pre-commit] && pre-commit install
.readthedocs.yml
: Configuration of documentation build for Read the DocsLICENSE
: License for your pluginMANIFEST.in
: Configure non-Python files to be included for publication on PyPIREADME.md
: This file
Installation
pip install aiida-aurora
verdi quicksetup # better to set up a new profile
verdi plugin list aiida.calculations # should now show your calclulation plugins
Usage
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 aurora list
verdi data aurora export <PK>
Development
git clone https://github.com/EmpaEconversion/aiida-aurora .
cd aiida-aurora
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.
License
MIT
Acknowledgements
This project was supported by the Open Research Data Program of the ETH Board.
Contact
- Edan Bainglass (edan.bainglass@psi.ch)
- Francisco F. Ramirez (ramirezfranciscof@gmail.com)
- Loris Ercole (loris.ercole@gmail.com)
- Giovanni Pizzi (giovanni.pizzi@psi.ch)
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