AiiDA demo plugin that wraps the diff
executable for computing the difference between two files.
This plugin is the default output of the AiiDA plugin cutter, intended to help developers get started with their AiiDA plugins.
.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_wf_demo/
: 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
..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 pluginREADME.md
: This fileconftest.py
: Configuration of fixtures for pytestpyproject.toml
: Python package metadata for registration on PyPI and the AiiDA plugin registry (including entry points)
See also the following video sequences from the 2019-05 AiiDA tutorial:
- run aiida-diff example calculation
- aiida-diff CalcJob plugin
- aiida-diff Parser plugin
- aiida-diff computer/code helpers
- aiida-diff input data (with validation)
- aiida-diff cli
- aiida-diff tests
- Adding your plugin to the registry
- pre-commit hooks
For more information, see the developer guide of your plugin.
-
Add input files using
SinglefileData
:SinglefileData = DataFactory('singlefile') inputs['file1'] = SinglefileData(file='/path/to/file1') inputs['file2'] = SinglefileData(file='/path/to/file2')
-
Specify command line options via a python dictionary and
DiffParameters
:d = { 'ignore-case': True } DiffParameters = DataFactory('wf_demo') inputs['parameters'] = DiffParameters(dict=d)
-
DiffParameters
dictionaries are validated using voluptuous. Find out about supported options:DiffParameters = DataFactory('wf_demo') print(DiffParameters.schema.schema)
pip install aiida-wf-demo
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 wf_demo list
verdi data wf_demo export <PK>
git clone https://github.com/aiidateam/aiida-wf-demo .
cd aiida-wf-demo
pip install --upgrade pip
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