.readthedocs.yaml
LICENSE
README.md
codecov.yml
pyproject.toml
.github/dependabot.yml
.github/workflows/claude-code-review.yml
.github/workflows/claude.yml
.github/workflows/codecov.yml
.github/workflows/pypi-publish.yml
.github/workflows/unittest.yml
assyst/__init__.py
assyst/_version.py
assyst/calculators.py
assyst/crystals.py
assyst/filters.py
assyst/neighbors.py
assyst/perturbations.py
assyst/plot.py
assyst/relax.py
assyst/utils.py
assyst.egg-info/PKG-INFO
assyst.egg-info/SOURCES.txt
assyst.egg-info/dependency_links.txt
assyst.egg-info/requires.txt
assyst.egg-info/top_level.txt
docs/Makefile
docs/conf.py
docs/custom_relaxer.rst
docs/index.rst
docs/installation.rst
docs/lineage.rst
docs/make.bat
docs/metadata.rst
docs/notebooks.rst
docs/api/calculators.rst
docs/api/crystals.rst
docs/api/filters.rst
docs/api/index.rst
docs/api/perturbations.rst
docs/api/plot.rst
docs/api/relax.rst
docs/img/AssystSchematic.svg
docs/img/AssystSchematicTraced.svg
notebooks/Lineage.ipynb
notebooks/SimpleUnary.ipynb
notebooks/Quickstart/Crystals.ipynb
tests/__init__.py
tests/test_calculators.py
tests/test_crystal.py
tests/test_perturbations.py
tests/test_perturbations_retry.py
tests/test_plot.py
tests/test_pyxtal.py
tests/test_relax.py
tests/test_utils.py
tests/filter/__init__.py
tests/filter/test_aspect.py
tests/filter/test_calculator.py
tests/filter/test_composition.py
tests/filter/test_distance.py
tests/filter/test_volume.py
tests/pickling/__init__.py
tests/pickling/test_calculators.py
tests/pickling/test_crystals.py
tests/pickling/test_filters.py
tests/pickling/test_perturbations.py
tests/pickling/test_relax.py
tests/reproducibility/__init__.py
tests/reproducibility/test_crystals.py
tests/reproducibility/test_full_workflow.py
tests/reproducibility/test_perturbations.py
tests/strategies/__init__.py
tests/strategies/strategies.py
tests/uuid/test_lineage.py