LICENSE
README.md
pyproject.toml
setup.py
.github/README_for_PyPI.md
src/simmate/__init__.py
src/simmate/conftest.py
src/simmate.egg-info/PKG-INFO
src/simmate.egg-info/SOURCES.txt
src/simmate.egg-info/dependency_links.txt
src/simmate.egg-info/entry_points.txt
src/simmate.egg-info/requires.txt
src/simmate.egg-info/top_level.txt
src/simmate/apps/__init__.py
src/simmate/apps/configs.py
src/simmate/apps/bader/__init__.py
src/simmate/apps/bader/inputs.py
src/simmate/apps/bader/outputs/__init__.py
src/simmate/apps/bader/outputs/acf.py
src/simmate/apps/bader/workflows/__init__.py
src/simmate/apps/bader/workflows/badelf.py
src/simmate/apps/bader/workflows/bader.py
src/simmate/apps/bader/workflows/combine_chgcars.py
src/simmate/apps/clease/__init__.py
src/simmate/apps/clease/workflows/__init__.py
src/simmate/apps/clease/workflows/cluster_expansion.py
src/simmate/apps/clease/workflows/cluster_high_q.py
src/simmate/apps/clease/workflows/cluster_high_q_e.py
src/simmate/apps/clease/workflows/cluster_low_q.py
src/simmate/apps/clease/workflows/staged.py
src/simmate/apps/deepmd/__init__.py
src/simmate/apps/deepmd/inputs/__init__.py
src/simmate/apps/deepmd/inputs/parameters.py
src/simmate/apps/deepmd/inputs/type_and_set.py
src/simmate/apps/evolution/__init__.py
src/simmate/apps/evolution/triggered_actions.py
src/simmate/apps/evolution/models/__init__.py
src/simmate/apps/evolution/models/chemical_system.py
src/simmate/apps/evolution/models/fixed_composition.py
src/simmate/apps/evolution/models/steadystate_source.py
src/simmate/apps/evolution/models/variable_nsites_composition.py
src/simmate/apps/evolution/selectors/__init__.py
src/simmate/apps/evolution/selectors/base.py
src/simmate/apps/evolution/selectors/tournament.py
src/simmate/apps/evolution/selectors/truncate.py
src/simmate/apps/evolution/singleshot_sources/__init__.py
src/simmate/apps/evolution/singleshot_sources/known.py
src/simmate/apps/evolution/singleshot_sources/prototypes.py
src/simmate/apps/evolution/singleshot_sources/substitution.py
src/simmate/apps/evolution/stop_conditions/stop_conditions.py
src/simmate/apps/evolution/workflows/__init__.py
src/simmate/apps/evolution/workflows/chemical_system.py
src/simmate/apps/evolution/workflows/fixed_composition.py
src/simmate/apps/evolution/workflows/new_individual.py
src/simmate/apps/evolution/workflows/utilities.py
src/simmate/apps/evolution/workflows/variable_nsites_composition.py
src/simmate/apps/vasp/__init__.py
src/simmate/apps/vasp/error_handlers/__init__.py
src/simmate/apps/vasp/error_handlers/brions.py
src/simmate/apps/vasp/error_handlers/brmix.py
src/simmate/apps/vasp/error_handlers/edddav.py
src/simmate/apps/vasp/error_handlers/eddrmm.py
src/simmate/apps/vasp/error_handlers/edwav.py
src/simmate/apps/vasp/error_handlers/elf_kpar.py
src/simmate/apps/vasp/error_handlers/frozen.py
src/simmate/apps/vasp/error_handlers/incorrect_shift.py
src/simmate/apps/vasp/error_handlers/incorrect_smearing.py
src/simmate/apps/vasp/error_handlers/insufficient_bands.py
src/simmate/apps/vasp/error_handlers/large_sigma.py
src/simmate/apps/vasp/error_handlers/long_vector.py
src/simmate/apps/vasp/error_handlers/mesh_symmetry.py
src/simmate/apps/vasp/error_handlers/nonconverging.py
src/simmate/apps/vasp/error_handlers/point_group.py
src/simmate/apps/vasp/error_handlers/positive_energy.py
src/simmate/apps/vasp/error_handlers/posmap.py
src/simmate/apps/vasp/error_handlers/potim.py
src/simmate/apps/vasp/error_handlers/pricel.py
src/simmate/apps/vasp/error_handlers/pssyevx.py
src/simmate/apps/vasp/error_handlers/real_optlay.py
src/simmate/apps/vasp/error_handlers/rhosyg.py
src/simmate/apps/vasp/error_handlers/rotation_matrix.py
src/simmate/apps/vasp/error_handlers/rotation_matrix_nonint.py
src/simmate/apps/vasp/error_handlers/subspace_matrix.py
src/simmate/apps/vasp/error_handlers/symprec_noise.py
src/simmate/apps/vasp/error_handlers/tetirr.py
src/simmate/apps/vasp/error_handlers/tetrahedron_mesh.py
src/simmate/apps/vasp/error_handlers/triple_product.py
src/simmate/apps/vasp/error_handlers/unconverged.py
src/simmate/apps/vasp/error_handlers/walltime.py
src/simmate/apps/vasp/error_handlers/zbrent.py
src/simmate/apps/vasp/error_handlers/zheev.py
src/simmate/apps/vasp/error_handlers/zpotrf.py
src/simmate/apps/vasp/error_handlers/test/test_brmix.py
src/simmate/apps/vasp/error_handlers/test/test_eddrmm.py
src/simmate/apps/vasp/error_handlers/test/test_frozen.py
src/simmate/apps/vasp/error_handlers/test/test_incorrect_smearing.py
src/simmate/apps/vasp/error_handlers/test/test_large_sigma.py
src/simmate/apps/vasp/error_handlers/test/test_mesh_symmetry.py
src/simmate/apps/vasp/error_handlers/test/test_nonconverging.py
src/simmate/apps/vasp/error_handlers/test/test_positive_energy.py
src/simmate/apps/vasp/error_handlers/test/test_potim.py
src/simmate/apps/vasp/error_handlers/test/test_tetrahedron_mesh.py
src/simmate/apps/vasp/error_handlers/test/test_unconverged.py
src/simmate/apps/vasp/error_handlers/test/test_zpotrf.py
src/simmate/apps/vasp/error_handlers/to_do/README.md
src/simmate/apps/vasp/error_handlers/to_do/aliasing.py
src/simmate/apps/vasp/error_handlers/to_do/drift.py
src/simmate/apps/vasp/error_handlers/to_do/lrf_commutor.py
src/simmate/apps/vasp/error_handlers/to_do/scan_metal.py
src/simmate/apps/vasp/error_handlers/to_do/standard_error.py
src/simmate/apps/vasp/inputs/__init__.py
src/simmate/apps/vasp/inputs/dev_notes.md
src/simmate/apps/vasp/inputs/incar.py
src/simmate/apps/vasp/inputs/incar_modifiers.py
src/simmate/apps/vasp/inputs/kpoints.py
src/simmate/apps/vasp/inputs/poscar.py
src/simmate/apps/vasp/inputs/potcar.py
src/simmate/apps/vasp/inputs/potcar_mappings.py
src/simmate/apps/vasp/inputs/test/test_incar.py
src/simmate/apps/vasp/inputs/test/test_poscar.py
src/simmate/apps/vasp/outputs/__init__.py
src/simmate/apps/vasp/outputs/oszicar.py
src/simmate/apps/vasp/outputs/vasprun.py
src/simmate/apps/vasp/workflows/__init__.py
src/simmate/apps/vasp/workflows/base.py
src/simmate/apps/vasp/workflows/diffusion/README.md
src/simmate/apps/vasp/workflows/diffusion/__init__.py
src/simmate/apps/vasp/workflows/diffusion/warren_lab.py
src/simmate/apps/vasp/workflows/diffusion/warren_lab_quick.py
src/simmate/apps/vasp/workflows/diffusion/mit/__init__.py
src/simmate/apps/vasp/workflows/diffusion/mit/all_paths.py
src/simmate/apps/vasp/workflows/diffusion/mit/from_endpoints.py
src/simmate/apps/vasp/workflows/diffusion/mit/from_images.py
src/simmate/apps/vasp/workflows/diffusion/mit/from_images_mvl_ci.py
src/simmate/apps/vasp/workflows/diffusion/mit/single_path.py
src/simmate/apps/vasp/workflows/diffusion/neb_base/__init__.py
src/simmate/apps/vasp/workflows/diffusion/neb_base/all_paths.py
src/simmate/apps/vasp/workflows/diffusion/neb_base/from_endpoints.py
src/simmate/apps/vasp/workflows/diffusion/neb_base/from_images.py
src/simmate/apps/vasp/workflows/diffusion/neb_base/single_path.py
src/simmate/apps/vasp/workflows/dynamics/__init__.py
src/simmate/apps/vasp/workflows/dynamics/base.py
src/simmate/apps/vasp/workflows/dynamics/matproj.py
src/simmate/apps/vasp/workflows/dynamics/mit.py
src/simmate/apps/vasp/workflows/dynamics/mvl_npt.py
src/simmate/apps/vasp/workflows/elastic/__init__.py
src/simmate/apps/vasp/workflows/elastic/mvl.py
src/simmate/apps/vasp/workflows/electronic_structure/__init__.py
src/simmate/apps/vasp/workflows/electronic_structure/base_band_structure.py
src/simmate/apps/vasp/workflows/electronic_structure/base_density_of_states.py
src/simmate/apps/vasp/workflows/electronic_structure/base_full.py
src/simmate/apps/vasp/workflows/electronic_structure/matproj_band_structure.py
src/simmate/apps/vasp/workflows/electronic_structure/matproj_band_structure_hse.py
src/simmate/apps/vasp/workflows/electronic_structure/matproj_density_of_states.py
src/simmate/apps/vasp/workflows/electronic_structure/matproj_density_of_states_hse.py
src/simmate/apps/vasp/workflows/electronic_structure/matproj_full.py
src/simmate/apps/vasp/workflows/electronic_structure/matproj_hse_full.py
src/simmate/apps/vasp/workflows/electronic_structure/utilities.py
src/simmate/apps/vasp/workflows/nuclear_magnetic_resonance/__init__.py
src/simmate/apps/vasp/workflows/nuclear_magnetic_resonance/matproj_chemical_shifts.py
src/simmate/apps/vasp/workflows/nuclear_magnetic_resonance/matproj_field_gradient.py
src/simmate/apps/vasp/workflows/population_analysis/__init__.py
src/simmate/apps/vasp/workflows/population_analysis/badelf.py
src/simmate/apps/vasp/workflows/population_analysis/bader.py
src/simmate/apps/vasp/workflows/population_analysis/elf.py
src/simmate/apps/vasp/workflows/relaxation/__init__.py
src/simmate/apps/vasp/workflows/relaxation/matproj.py
src/simmate/apps/vasp/workflows/relaxation/matproj_hse.py
src/simmate/apps/vasp/workflows/relaxation/matproj_hsesol.py
src/simmate/apps/vasp/workflows/relaxation/matproj_metal.py
src/simmate/apps/vasp/workflows/relaxation/matproj_pbesol.py
src/simmate/apps/vasp/workflows/relaxation/matproj_scan.py
src/simmate/apps/vasp/workflows/relaxation/mit.py
src/simmate/apps/vasp/workflows/relaxation/mvl_grainboundary.py
src/simmate/apps/vasp/workflows/relaxation/mvl_neb_endpoint.py
src/simmate/apps/vasp/workflows/relaxation/mvl_slab.py
src/simmate/apps/vasp/workflows/relaxation/quality00.py
src/simmate/apps/vasp/workflows/relaxation/quality01.py
src/simmate/apps/vasp/workflows/relaxation/quality02.py
src/simmate/apps/vasp/workflows/relaxation/quality03.py
src/simmate/apps/vasp/workflows/relaxation/quality04.py
src/simmate/apps/vasp/workflows/relaxation/staged.py
src/simmate/apps/vasp/workflows/static_energy/__init__.py
src/simmate/apps/vasp/workflows/static_energy/matproj.py
src/simmate/apps/vasp/workflows/static_energy/matproj_hse.py
src/simmate/apps/vasp/workflows/static_energy/matproj_hsesol.py
src/simmate/apps/vasp/workflows/static_energy/matproj_pbesol.py
src/simmate/apps/vasp/workflows/static_energy/matproj_scan.py
src/simmate/apps/vasp/workflows/static_energy/mit.py
src/simmate/apps/vasp/workflows/static_energy/mvl_neb_endpoint.py
src/simmate/apps/vasp/workflows/static_energy/quality04.py
src/simmate/apps/vasp/workflows/test/test_band_structure.py
src/simmate/apps/vasp/workflows/test/test_base.py
src/simmate/apps/vasp/workflows/test/test_density_of_states.py
src/simmate/apps/vasp/workflows/test/test_nudged_elastic_band.py
src/simmate/apps/vasp/workflows/test/test_pymatgen_sets.py
src/simmate/command_line/__init__.py
src/simmate/command_line/base_command.py
src/simmate/command_line/database.py
src/simmate/command_line/engine.py
src/simmate/command_line/engine_prefect.py
src/simmate/command_line/utilities.py
src/simmate/command_line/workflows.py
src/simmate/command_line/test/test_base_command.py
src/simmate/command_line/test/test_database_cli.py
src/simmate/command_line/test/test_worker_cli.py
src/simmate/command_line/test/test_workflows_cli.py
src/simmate/configuration/__init__.py
src/simmate/configuration/dask/__init__.py
src/simmate/configuration/dask/client.py
src/simmate/configuration/dask/connect_to_database.py
src/simmate/configuration/dask/settings.py
src/simmate/configuration/dask/setup_cluster.py
src/simmate/configuration/dask/submit.py
src/simmate/configuration/django/__init__.py
src/simmate/configuration/django/settings.py
src/simmate/configuration/django/settings_test.py
src/simmate/configuration/django/setup.py
src/simmate/configuration/example_configs/dask_cluster.yaml
src/simmate/configuration/example_configs/database.yaml
src/simmate/configuration/example_configs/executor.yaml
src/simmate/configuration/example_configs/my_env-apps.yaml
src/simmate/configuration/example_configs/prefect_agent.yaml
src/simmate/configuration/example_configs/sqlite-prebuilds/README.md
src/simmate/configuration/example_configs/vasp/Potentials/README.md
src/simmate/configuration/example_project/README.md
src/simmate/configuration/example_project/pyproject.toml
src/simmate/configuration/example_project/example_app/__init__.py
src/simmate/configuration/example_project/example_app/apps.py
src/simmate/configuration/example_project/example_app/models.py
src/simmate/configuration/example_project/example_app/tests.py
src/simmate/configuration/example_project/example_app/urls.py
src/simmate/configuration/example_project/example_app/views.py
src/simmate/configuration/example_project/example_app/workflows.py
src/simmate/configuration/prefect/__init__.py
src/simmate/configuration/prefect/connect_to_dask.py
src/simmate/database/__init__.py
src/simmate/database/connect.py
src/simmate/database/utilities.py
src/simmate/database/base_data_types/__init__.py
src/simmate/database/base_data_types/_to_do.md
src/simmate/database/base_data_types/band_structure.py
src/simmate/database/base_data_types/base.py
src/simmate/database/base_data_types/calculation.py
src/simmate/database/base_data_types/calculation_nested.py
src/simmate/database/base_data_types/density_of_states.py
src/simmate/database/base_data_types/dynamics.py
src/simmate/database/base_data_types/fingerprint.py
src/simmate/database/base_data_types/forces.py
src/simmate/database/base_data_types/nudged_elastic_band.py
src/simmate/database/base_data_types/population_analysis.py
src/simmate/database/base_data_types/relaxation.py
src/simmate/database/base_data_types/static_energy.py
src/simmate/database/base_data_types/structure.py
src/simmate/database/base_data_types/symmetry.py
src/simmate/database/base_data_types/thermodynamics.py
src/simmate/database/base_data_types/test/test_base_db.py
src/simmate/database/base_data_types/test/test_calculation_db.py
src/simmate/database/base_data_types/test/test_dynamics_db.py
src/simmate/database/base_data_types/test/test_forces_db.py
src/simmate/database/base_data_types/test/test_relaxation_db.py
src/simmate/database/base_data_types/test/test_static_energy_db.py
src/simmate/database/base_data_types/test/test_structure_db.py
src/simmate/database/base_data_types/test/test_symmetry_db.py
src/simmate/database/base_data_types/test/test_thermodynamics_db.py
src/simmate/database/third_parties/__init__.py
src/simmate/database/third_parties/cod.py
src/simmate/database/third_parties/jarvis.py
src/simmate/database/third_parties/materials_project.py
src/simmate/database/third_parties/oqmd.py
src/simmate/database/third_parties/utilities.py
src/simmate/database/third_parties/aflow/__init__.py
src/simmate/database/third_parties/aflow/prototypes.py
src/simmate/database/third_parties/aflow/structures.py
src/simmate/database/third_parties/for_providers/__init__.py
src/simmate/database/third_parties/for_providers/aflow.py
src/simmate/database/third_parties/for_providers/aflow_prototypes.py
src/simmate/database/third_parties/for_providers/cod.py
src/simmate/database/third_parties/for_providers/jarvis.py
src/simmate/database/third_parties/for_providers/materials_project.py
src/simmate/database/third_parties/for_providers/oqmd.py
src/simmate/database/third_parties/for_providers/_todo/materials_cloud.py
src/simmate/database/third_parties/for_providers/_todo/mpds.py
src/simmate/database/workflow_results/__init__.py
src/simmate/engine/__init__.py
src/simmate/engine/error_handler.py
src/simmate/engine/s3_workflow.py
src/simmate/engine/utilities.py
src/simmate/engine/workflow.py
src/simmate/engine/execution/__init__.py
src/simmate/engine/execution/database.py
src/simmate/engine/execution/executor.py
src/simmate/engine/execution/utilities.py
src/simmate/engine/execution/worker.py
src/simmate/engine/execution/cluster/__init__.py
src/simmate/engine/execution/cluster/base.py
src/simmate/engine/execution/cluster/local.py
src/simmate/engine/execution/cluster/slurm.py
src/simmate/engine/execution_prefect/__init__.py
src/simmate/engine/execution_prefect/worker.py
src/simmate/engine/execution_prefect/workflow.py
src/simmate/engine/test/test_error_handler.py
src/simmate/engine/test/test_s3_workflow.py
src/simmate/engine/test/test_workflow.py
src/simmate/file_converters/__init__.py
src/simmate/file_converters/molecule/__init__.py
src/simmate/file_converters/structure/__init__.py
src/simmate/file_converters/structure/ase.py
src/simmate/file_converters/structure/cif.py
src/simmate/file_converters/structure/database.py
src/simmate/file_converters/structure/jarvis.py
src/simmate/file_converters/structure/pymatgen.py
src/simmate/file_converters/voxeldata/__init__.py
src/simmate/toolkit/__init__.py
src/simmate/toolkit/base_data_types/README.md
src/simmate/toolkit/base_data_types/__init__.py
src/simmate/toolkit/base_data_types/composition.py
src/simmate/toolkit/base_data_types/structure.py
src/simmate/toolkit/base_data_types/_to_do/README.md
src/simmate/toolkit/base_data_types/_to_do/element_data.py
src/simmate/toolkit/base_data_types/_to_do/elements.py
src/simmate/toolkit/base_data_types/_to_do/lattice.py
src/simmate/toolkit/base_data_types/_to_do/species.py
src/simmate/toolkit/base_data_types/test/test_composition.py
src/simmate/toolkit/base_data_types/test/test_structure.py
src/simmate/toolkit/creators/__init__.py
src/simmate/toolkit/creators/lattice.py
src/simmate/toolkit/creators/utils.py
src/simmate/toolkit/creators/sites/__init__.py
src/simmate/toolkit/creators/sites/random.py
src/simmate/toolkit/creators/sites/random_wyckoff.py
src/simmate/toolkit/creators/structure/__init__.py
src/simmate/toolkit/creators/structure/base.py
src/simmate/toolkit/creators/structure/prototypes.py
src/simmate/toolkit/creators/structure/random_symmetry.py
src/simmate/toolkit/creators/structure/_todo/random_symmetry_walk.py
src/simmate/toolkit/creators/structure/third_party/__init__.py
src/simmate/toolkit/creators/structure/third_party/airss.py
src/simmate/toolkit/creators/structure/third_party/ase.py
src/simmate/toolkit/creators/structure/third_party/calypso.py
src/simmate/toolkit/creators/structure/third_party/gasp.py
src/simmate/toolkit/creators/structure/third_party/pyxtal.py
src/simmate/toolkit/creators/structure/third_party/uspex.py
src/simmate/toolkit/creators/structure/third_party/xtalopt.py
src/simmate/toolkit/creators/vector/__init__.py
src/simmate/toolkit/creators/vector/normal_distribution.py
src/simmate/toolkit/creators/vector/uniform_distribution.py
src/simmate/toolkit/diffusion/README.md
src/simmate/toolkit/diffusion/__init__.py
src/simmate/toolkit/diffusion/distinct_path_finder.py
src/simmate/toolkit/diffusion/migration_hop.py
src/simmate/toolkit/diffusion/migration_images.py
src/simmate/toolkit/diffusion/utilities.py
src/simmate/toolkit/symmetry/__init__.py
src/simmate/toolkit/symmetry/asymdata.csv
src/simmate/toolkit/symmetry/wyckoff.py
src/simmate/toolkit/symmetry/wyckoffdata.csv
src/simmate/toolkit/symmetry/webscraper/aflow.py
src/simmate/toolkit/symmetry/webscraper/bilbao_wyckoff.py
src/simmate/toolkit/symmetry/webscraper/itc_datascrape.py
src/simmate/toolkit/transformations/__init__.py
src/simmate/toolkit/transformations/atomic_permutation.py
src/simmate/toolkit/transformations/base.py
src/simmate/toolkit/transformations/coordinate_perturation_ordered.py
src/simmate/toolkit/transformations/coordinate_perturbation.py
src/simmate/toolkit/transformations/extreme_symmetry.py
src/simmate/toolkit/transformations/lattice_strain.py
src/simmate/toolkit/transformations/from_ase/__init__.py
src/simmate/toolkit/transformations/from_ase/atomic_permutation.py
src/simmate/toolkit/transformations/from_ase/coordinate_perturbation.py
src/simmate/toolkit/transformations/from_ase/heredity_mutation.py
src/simmate/toolkit/transformations/from_ase/lattice_strain.py
src/simmate/toolkit/transformations/from_ase/mirror_mutation.py
src/simmate/toolkit/transformations/from_ase/rotational_mutation.py
src/simmate/toolkit/transformations/from_ase/soft_mutation.py
src/simmate/toolkit/validators/__init__.py
src/simmate/toolkit/validators/base.py
src/simmate/toolkit/validators/structure.py
src/simmate/toolkit/validators/fingerprint/__init__.py
src/simmate/toolkit/validators/fingerprint/base.py
src/simmate/toolkit/validators/fingerprint/crystalnn.py
src/simmate/toolkit/validators/fingerprint/featurizers.py
src/simmate/toolkit/validators/fingerprint/pcrystalnn.py
src/simmate/toolkit/validators/fingerprint/prdf.py
src/simmate/toolkit/validators/fingerprint/rdf.py
src/simmate/toolkit/validators/fingerprint/_to_do/ase.py
src/simmate/utilities/__init__.py
src/simmate/utilities/async_wrapper.py
src/simmate/utilities/files.py
src/simmate/utilities/other.py
src/simmate/utilities/test/test_files.py
src/simmate/visualization/__init__.py
src/simmate/visualization/plotting/__init__.py
src/simmate/visualization/plotting/figure.py
src/simmate/visualization/plotting/matplotlib.py
src/simmate/visualization/plotting/plotly.py
src/simmate/visualization/structure/__init__.py
src/simmate/visualization/structure/blender/__init__.py
src/simmate/visualization/structure/blender/base.py
src/simmate/visualization/structure/blender/configuration.py
src/simmate/visualization/structure/blender/scripts/make_structure.py
src/simmate/visualization/structure/blender/test/test_blender.py
src/simmate/website/__init__.py
src/simmate/website/configs.py
src/simmate/website/core/__init__.py
src/simmate/website/core/asgi.py
src/simmate/website/core/urls.py
src/simmate/website/core/views.py
src/simmate/website/core/wsgi.py
src/simmate/website/core/test/test_core_views.py
src/simmate/website/core_components/__init__.py
src/simmate/website/core_components/base_api_view.py
src/simmate/website/core_components/models.py
src/simmate/website/core_components/urls.py
src/simmate/website/core_components/views.py
src/simmate/website/core_components/templatetags/__init__.py
src/simmate/website/core_components/templatetags/chemical_formula_filter.py
src/simmate/website/core_components/templatetags/markdown_filter.py
src/simmate/website/core_components/templatetags/structure_serialize_filter.py
src/simmate/website/core_components/test/test_cc_views.py
src/simmate/website/data_explorer/__init__.py
src/simmate/website/data_explorer/forms.py
src/simmate/website/data_explorer/models.py
src/simmate/website/data_explorer/urls.py
src/simmate/website/data_explorer/views.py
src/simmate/website/data_explorer/test/test_data_explorer_views.py
src/simmate/website/engine/__init__.py
src/simmate/website/engine/models.py
src/simmate/website/static_files/images/dask-icon.svg
src/simmate/website/static_files/images/dask-logo.svg
src/simmate/website/static_files/images/digitalocean-icon.svg
src/simmate/website/static_files/images/digitalocean-logo.svg
src/simmate/website/static_files/images/django-icon.svg
src/simmate/website/static_files/images/github-icon.svg
src/simmate/website/static_files/images/prefect-icon.svg
src/simmate/website/static_files/images/prefect-logo.svg
src/simmate/website/static_files/images/simmate-geometries.svg
src/simmate/website/static_files/images/simmate-icon.svg
src/simmate/website/static_files/images/simmate-logo-dark.svg
src/simmate/website/static_files/images/simmate-logo-other-ideas.svg
src/simmate/website/static_files/images/simmate-logo.svg
src/simmate/website/static_files/images/geometry_templates/cube.svg
src/simmate/website/static_files/images/geometry_templates/octahedron.svg
src/simmate/website/static_files/images/geometry_templates/tetrahedron.svg
src/simmate/website/templates/404.html
src/simmate/website/templates/500.html
src/simmate/website/templates/account/login.html
src/simmate/website/templates/account/loginstatus.html
src/simmate/website/templates/account/logout.html
src/simmate/website/templates/account/profile.html
src/simmate/website/templates/account/signup.html
src/simmate/website/templates/core_components/about.html
src/simmate/website/templates/core_components/apps.html
src/simmate/website/templates/core_components/contact.html
src/simmate/website/templates/core_components/datatable.html
src/simmate/website/templates/core_components/extras.html
src/simmate/website/templates/core_components/footer.html
src/simmate/website/templates/core_components/footerbar.html
src/simmate/website/templates/core_components/navbar.html
src/simmate/website/templates/core_components/periodic_table.html
src/simmate/website/templates/core_components/search_form.html
src/simmate/website/templates/core_components/search_results_pagination.html
src/simmate/website/templates/core_components/sidebar.html
src/simmate/website/templates/core_components/site_base.html
src/simmate/website/templates/core_components/structure_viewer.html
src/simmate/website/templates/core_components/table_entry.html
src/simmate/website/templates/core_components/test.html
src/simmate/website/templates/core_components/base_data_types/band-structure-calc.html
src/simmate/website/templates/core_components/base_data_types/band-structure.html
src/simmate/website/templates/core_components/base_data_types/calculation.html
src/simmate/website/templates/core_components/base_data_types/density-of-states-calc.html
src/simmate/website/templates/core_components/base_data_types/density-of-states.html
src/simmate/website/templates/core_components/base_data_types/diffusion-analysis.html
src/simmate/website/templates/core_components/base_data_types/dynamics-run.html
src/simmate/website/templates/core_components/base_data_types/fixed_composition_search.html
src/simmate/website/templates/core_components/base_data_types/forces.html
src/simmate/website/templates/core_components/base_data_types/relaxation.html
src/simmate/website/templates/core_components/base_data_types/static-energy.html
src/simmate/website/templates/core_components/base_data_types/structure.html
src/simmate/website/templates/core_components/base_data_types/thermodynamics.html
src/simmate/website/templates/core_components/base_filter_types/band-structure-calc.html
src/simmate/website/templates/core_components/base_filter_types/band-structure.html
src/simmate/website/templates/core_components/base_filter_types/calculation.html
src/simmate/website/templates/core_components/base_filter_types/density-of-states-calc.html
src/simmate/website/templates/core_components/base_filter_types/density-of-states.html
src/simmate/website/templates/core_components/base_filter_types/diffusion-analysis.html
src/simmate/website/templates/core_components/base_filter_types/dynamics-run.html
src/simmate/website/templates/core_components/base_filter_types/forces.html
src/simmate/website/templates/core_components/base_filter_types/relaxation.html
src/simmate/website/templates/core_components/base_filter_types/static-energy.html
src/simmate/website/templates/core_components/base_filter_types/structure.html
src/simmate/website/templates/core_components/base_filter_types/thermodynamics.html
src/simmate/website/templates/data_explorer/entry_detail.html
src/simmate/website/templates/data_explorer/provider.html
src/simmate/website/templates/data_explorer/providers_all.html
src/simmate/website/templates/data_explorer/search_results.html
src/simmate/website/templates/home/home.html
src/simmate/website/templates/home/search-form.html
src/simmate/website/templates/home/search-results.html
src/simmate/website/templates/workflows/all.html
src/simmate/website/templates/workflows/by_type.html
src/simmate/website/templates/workflows/detail.html
src/simmate/website/templates/workflows/detail_run.html
src/simmate/website/templates/workflows/search_results.html
src/simmate/website/templates/workflows/submit.html
src/simmate/website/test_app/__init__.py
src/simmate/website/test_app/models.py
src/simmate/website/workflows/__init__.py
src/simmate/website/workflows/forms.py
src/simmate/website/workflows/models.py
src/simmate/website/workflows/urls.py
src/simmate/website/workflows/views.py
src/simmate/website/workflows/test/test_workflows_views.py
src/simmate/workflows/__init__.py
src/simmate/workflows/all.py
src/simmate/workflows/configs.py
src/simmate/workflows/utilities.py
src/simmate/workflows/base_flow_types/__init__.py
src/simmate/workflows/base_flow_types/customized.py
src/simmate/workflows/base_flow_types/restart.py
src/simmate/workflows/base_flow_types/workflows.py
src/simmate/workflows/test/test_all_workflow_runs.py
src/simmate/workflows/test/test_workflows_utilities.py
src/simmate/workflows/test/simmate-task-ERROR/simmate_metadata.yaml