AiiDA Plugin for keeping track of structure manipulations of an ase.Atoms
objects.
Every operation acted through the AtomsTracker
object will be recorded on the provenance graph.
.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_atoms/
: The main source code of the plugin packagedocs/
: 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
LICENSE
: 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)
- Automatic tracking of changes made to
ase.Atoms
object through its methods, and saving them to the provenance graph. - Wrapped other common routines that records provenance for tracking.
- Provenance graph visualization.
pip install aiida-atoms
git clone https://github.com/zhubonan/aiida-atoms .
cd aiida-atoms
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
MIT