./.codecov.yml .gitattributes LICENSE MANIFEST.in devtools/conda-recipe/build.sh devtools/scripts/create_conda_env.py devtools/scripts/decrypt_oe_license.sh devtools/scripts/initialize_conda.sh docs/Makefile docs/_static/css/theme_overrides.css docs/_static/img/architecture.svg docs/_static/img/layers.svg docs/_static/img/protocol.svg docs/_static/img/workflow.svg docs/_templates/autosummary/base.rst docs/_templates/autosummary/class.rst docs/api.rst docs/backends/calculationbackend.rst docs/backends/daskbackends.rst docs/conf.py docs/datasets/curation.rst docs/datasets/physicalproperties.rst docs/datasets/taproomdatasets.rst docs/datasets/thermomldatasets.rst docs/developer/builddocs.rst docs/developer/releaseprocess.rst docs/gettingstarted/architecture.rst docs/gettingstarted/client.rst docs/gettingstarted/server.rst docs/index.rst docs/install.rst docs/layers/calculationlayers.rst docs/layers/reweightinglayer.rst docs/layers/simulationlayer.rst docs/layers/workflowlayer.rst docs/make.bat docs/observables/observables.rst docs/properties/commonworkflows.bib docs/properties/commonworkflows.rst docs/properties/gradients.bib docs/properties/gradients.rst docs/properties/properties.bib docs/properties/properties.rst docs/releasehistory.rst docs/storage/dataclasses.rst docs/storage/localstorage.rst docs/storage/storagebackend.rst docs/tutorials/colab_setup.ipynb docs/tutorials/tutorial01.ipynb docs/tutorials/tutorial02.ipynb docs/tutorials/tutorial03.ipynb docs/tutorials/tutorial04.ipynb docs/workflows/protocolgroups.rst docs/workflows/protocols.rst docs/workflows/replicators.rst docs/workflows/workflowgraphs.rst docs/workflows/workflows.rst integration_tests/paprika/run.py integration_tests/properties/binary_data_set.json integration_tests/properties/hydration_data_set.json integration_tests/properties/hydration_free_energy.py integration_tests/properties/pure_binary.py integration_tests/properties/pure_data_set.json integration_tests/properties/submit_hydration_free_energy.sh integration_tests/properties/submit_pure_binary.sh integration_tests/utils.py oe_license.txt.gpg openff/evaluator/__init__.py openff/evaluator/_version.py openff/evaluator/attributes/__init__.py openff/evaluator/attributes/attributes.py openff/evaluator/attributes/typing.py openff/evaluator/backends/__init__.py openff/evaluator/backends/backends.py openff/evaluator/backends/dask.py openff/evaluator/client/__init__.py openff/evaluator/client/client.py openff/evaluator/data/__init__.py openff/evaluator/data/forcefield/__init__.py openff/evaluator/data/forcefield/tip3p.offxml openff/evaluator/data/forcefield/tip3p.pdb openff/evaluator/data/forcefield/tip3p.xml openff/evaluator/data/properties/__init__.py openff/evaluator/data/properties/single_density.xml openff/evaluator/data/properties/single_dielectric.xml openff/evaluator/data/properties/single_enthalpy_mixing.xml openff/evaluator/data/test/__init__.py openff/evaluator/data/test/molecules/__init__.py openff/evaluator/data/test/molecules/acd.mol2 openff/evaluator/data/test/molecules/ethanol_toluene.pdb openff/evaluator/data/test/molecules/methanol_methane.pdb openff/evaluator/data/test/properties/__init__.py openff/evaluator/data/test/properties/mass.xml openff/evaluator/data/test/properties/mass_mass.xml openff/evaluator/data/test/properties/mass_mole.xml openff/evaluator/data/test/properties/molality.xml openff/evaluator/data/test/properties/molality_mass.xml openff/evaluator/data/test/properties/molality_molality.xml openff/evaluator/data/test/properties/molality_mole.xml openff/evaluator/data/test/properties/mole.xml openff/evaluator/data/test/properties/mole_mass.xml openff/evaluator/data/test/properties/mole_molality.xml openff/evaluator/data/test/properties/mole_mole.xml openff/evaluator/data/test/statistics/__init__.py openff/evaluator/data/test/trajectories/__init__.py openff/evaluator/data/test/trajectories/water.dcd openff/evaluator/data/test/trajectories/water.pdb openff/evaluator/data/tutorials/__init__.py openff/evaluator/data/tutorials/tutorial01/__init__.py openff/evaluator/data/tutorials/tutorial01/filtered_data_set.json openff/evaluator/data/tutorials/tutorial02/__init__.py openff/evaluator/data/tutorials/tutorial02/estimated_data_set.json openff/evaluator/data/tutorials/tutorial04/__init__.py openff/evaluator/data/tutorials/tutorial04/optimize.in openff/evaluator/datasets/__init__.py openff/evaluator/datasets/curation/__init__.py openff/evaluator/datasets/curation/components/__init__.py openff/evaluator/datasets/curation/components/components.py openff/evaluator/datasets/curation/components/conversion.py openff/evaluator/datasets/curation/components/filtering.py openff/evaluator/datasets/curation/components/freesolv.py openff/evaluator/datasets/curation/components/selection.py openff/evaluator/datasets/curation/components/thermoml.py openff/evaluator/datasets/curation/workflow.py openff/evaluator/datasets/datasets.py openff/evaluator/datasets/provenance.py openff/evaluator/datasets/taproom/__init__.py openff/evaluator/datasets/taproom/taproom.py openff/evaluator/datasets/thermoml/__init__.py openff/evaluator/datasets/thermoml/plugins.py openff/evaluator/datasets/thermoml/thermoml.py openff/evaluator/datasets/utilities.py openff/evaluator/forcefield/__init__.py openff/evaluator/forcefield/forcefield.py openff/evaluator/forcefield/gradients.py openff/evaluator/forcefield/system.py openff/evaluator/layers/__init__.py openff/evaluator/layers/layers.py openff/evaluator/layers/plugins.py openff/evaluator/layers/reweighting.py openff/evaluator/layers/simulation.py openff/evaluator/layers/workflow.py openff/evaluator/plugins.py openff/evaluator/properties/__init__.py openff/evaluator/properties/binding.py openff/evaluator/properties/density.py openff/evaluator/properties/dielectric.py openff/evaluator/properties/enthalpy.py openff/evaluator/properties/properties.py openff/evaluator/properties/solvation.py openff/evaluator/protocols/__init__.py openff/evaluator/protocols/analysis.py openff/evaluator/protocols/coordinates.py openff/evaluator/protocols/forcefield.py openff/evaluator/protocols/gradients.py openff/evaluator/protocols/groups.py openff/evaluator/protocols/miscellaneous.py openff/evaluator/protocols/openmm.py openff/evaluator/protocols/paprika/__init__.py openff/evaluator/protocols/paprika/analysis.py openff/evaluator/protocols/paprika/coordinates.py openff/evaluator/protocols/paprika/restraints.py openff/evaluator/protocols/reweighting.py openff/evaluator/protocols/simulation.py openff/evaluator/protocols/storage.py openff/evaluator/protocols/utils.py openff/evaluator/protocols/yank.py openff/evaluator/server/__init__.py openff/evaluator/server/server.py openff/evaluator/storage/__init__.py openff/evaluator/storage/attributes.py openff/evaluator/storage/data.py openff/evaluator/storage/localfile.py openff/evaluator/storage/query.py openff/evaluator/storage/storage.py openff/evaluator/substances/__init__.py openff/evaluator/substances/amounts.py openff/evaluator/substances/components.py openff/evaluator/substances/substances.py openff/evaluator/tests/__init__.py openff/evaluator/tests/conftest.py openff/evaluator/tests/test_attributes/__init__.py openff/evaluator/tests/test_attributes/test_attributes.py openff/evaluator/tests/test_attributes/test_typing.py openff/evaluator/tests/test_backends/__init__.py openff/evaluator/tests/test_backends/test_dask.py openff/evaluator/tests/test_client.py openff/evaluator/tests/test_datasets/__init__.py openff/evaluator/tests/test_datasets/test_curation/__init__.py openff/evaluator/tests/test_datasets/test_curation/test_conversion.py openff/evaluator/tests/test_datasets/test_curation/test_filtering.py openff/evaluator/tests/test_datasets/test_curation/test_freesolv.py openff/evaluator/tests/test_datasets/test_curation/test_selection.py openff/evaluator/tests/test_datasets/test_curation/test_thermoml.py openff/evaluator/tests/test_datasets/test_curation/test_workflow.py openff/evaluator/tests/test_datasets/test_datasets.py openff/evaluator/tests/test_datasets/test_taproom.py openff/evaluator/tests/test_datasets/test_thermoml.py openff/evaluator/tests/test_datasets/test_utilities.py openff/evaluator/tests/test_forcefields/__init__.py openff/evaluator/tests/test_forcefields/test_gradients.py openff/evaluator/tests/test_layers/__init__.py openff/evaluator/tests/test_layers/test_layers.py openff/evaluator/tests/test_layers/test_reweighting.py openff/evaluator/tests/test_layers/test_workflow_layer.py openff/evaluator/tests/test_plugins.py openff/evaluator/tests/test_properties/__init__.py openff/evaluator/tests/test_properties/test_properties.py openff/evaluator/tests/test_protocols/__init__.py openff/evaluator/tests/test_protocols/test_analysis.py openff/evaluator/tests/test_protocols/test_coordinates.py openff/evaluator/tests/test_protocols/test_defaults.py openff/evaluator/tests/test_protocols/test_forcefield.py openff/evaluator/tests/test_protocols/test_gradient_protocols.py openff/evaluator/tests/test_protocols/test_groups.py openff/evaluator/tests/test_protocols/test_miscellaneous.py openff/evaluator/tests/test_protocols/test_openmm.py openff/evaluator/tests/test_protocols/test_paprika.py openff/evaluator/tests/test_protocols/test_reweighting_protocols.py openff/evaluator/tests/test_protocols/test_storage_protocols.py openff/evaluator/tests/test_protocols/test_yank.py openff/evaluator/tests/test_server.py openff/evaluator/tests/test_storage/__init__.py openff/evaluator/tests/test_storage/data.py openff/evaluator/tests/test_storage/test_storage.py openff/evaluator/tests/test_substances.py openff/evaluator/tests/test_thermodynamics.py openff/evaluator/tests/test_utils/__init__.py openff/evaluator/tests/test_utils/test_checkmol.py openff/evaluator/tests/test_utils/test_execeptions.py openff/evaluator/tests/test_utils/test_graph.py openff/evaluator/tests/test_utils/test_observables.py openff/evaluator/tests/test_utils/test_openmm.py openff/evaluator/tests/test_utils/test_packmol.py openff/evaluator/tests/test_utils/test_serialization.py openff/evaluator/tests/test_utils/test_string.py openff/evaluator/tests/test_utils/test_tcp.py openff/evaluator/tests/test_utils/test_timeseries.py openff/evaluator/tests/test_utils/test_utils.py openff/evaluator/tests/test_workflow/__init__.py openff/evaluator/tests/test_workflow/test_protocols.py openff/evaluator/tests/test_workflow/test_replicators.py openff/evaluator/tests/test_workflow/test_utils.py openff/evaluator/tests/test_workflow/test_workflow.py openff/evaluator/tests/test_workflow/utils.py openff/evaluator/tests/utils.py openff/evaluator/thermodynamics.py openff/evaluator/utils/__init__.py openff/evaluator/utils/checkmol.py openff/evaluator/utils/exceptions.py openff/evaluator/utils/graph.py openff/evaluator/utils/observables.py openff/evaluator/utils/openmm.py openff/evaluator/utils/packmol.py openff/evaluator/utils/serialization.py openff/evaluator/utils/string.py openff/evaluator/utils/tcp.py openff/evaluator/utils/timeseries.py openff/evaluator/utils/utils.py openff/evaluator/workflow/__init__.py openff/evaluator/workflow/attributes.py openff/evaluator/workflow/exceptions.py openff/evaluator/workflow/plugins.py openff/evaluator/workflow/protocols.py openff/evaluator/workflow/schemas.py openff/evaluator/workflow/utils.py openff/evaluator/workflow/workflow.py setup.cfg setup.py versioneer.py <<<<<< network # path=./coverage.xml /home/runner/work/openff-evaluator/openff-evaluator/openff <<<<<< EOF