.gitignore
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CONTRIBUTORS
LICENSE
MANIFEST.in
README.md
environment.yml
pyproject.toml
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deploy/apache-2-min.tmpl
deploy/check_license.py
deploy/pypi_publish.sh
deploy/unittest_report.py
docs/Makefile
docs/conf.py
docs/index.rst
docs/make.bat
docs/_static/.gitkeep
docs/_templates/.gitkeep
docs/api_reference/index.rst
docs/developer_guide/index.rst
docs/user_guide/getting_started.rst
docs/user_guide/index.rst
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fragment/__init__.py
fragment/__main__.py
fragment/project.py
fragment/registry.yaml
fragment/spatial.py
fragment/views.py
fragment/app/__init__.py
fragment/app/cli/__init__.py
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fragment/core/legacy_PIE.py
fragment/core/legacy_PIETree.py
fragment/core/logging.py
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fragment/db/models.py
fragment/examples/__init__.py
fragment/examples/strategies/__init__.py
fragment/examples/strategies/distance.yaml
fragment/examples/strategies/example.yaml
fragment/examples/strategies/protein.yaml
fragment/examples/strategies/water6_test.yaml
fragment/examples/systems/6-benzene.xyz
fragment/examples/systems/Fw10.frag
fragment/examples/systems/MgOCH2.xyz
fragment/examples/systems/__init__.py
fragment/examples/systems/acetylene.xyz
fragment/examples/systems/benzene.xyz
fragment/examples/systems/ethane.xyz
fragment/examples/systems/ethanol.xyz
fragment/examples/systems/ethene.xyz
fragment/examples/systems/formaldehyde.xyz
fragment/examples/systems/many_benzenes.xyz
fragment/examples/systems/mg_complex.xyz
fragment/examples/systems/small_protien.pdb
fragment/examples/systems/tetrapeptide.pdb
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fragment/mods/MIC.py
fragment/mods/__init__.py
fragment/mods/distance.py
fragment/mods/property_delta.py
fragment/mods/util.py
fragment/schemas/__init__.py
fragment/schemas/calculation.py
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fragment/schemas/db.py
fragment/schemas/strategy.py
fragment/schemas/workers.py
fragment/systems/__init__.py
fragment/systems/common.py
fragment/util/__init__.py
fragment_qc.egg-info/PKG-INFO
fragment_qc.egg-info/SOURCES.txt
fragment_qc.egg-info/dependency_links.txt
fragment_qc.egg-info/entry_points.txt
fragment_qc.egg-info/requires.txt
fragment_qc.egg-info/top_level.txt
tests/__init__.py
tests/_util.py
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tests/run_tests.py
tests/test_views.py
tests/backends/test_CP2K.py
tests/core/__init__.py
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tests/core/test_legacy_PIE.py
tests/core/test_quickPIE.py
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tests/server/__init__.py
tests/util/__init__.py
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