.readthedocs.yaml
LICENSE
README.md
codecov.yml
pyproject.toml
.github/dependabot.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.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/assyst.rst
docs/conf.py
docs/index.rst
docs/installation.rst
docs/make.bat
docs/notebooks.rst
docs/img/AssystSchematic.svg
docs/img/AssystSchematicTraced.svg
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/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