LICENSE
README.md
pyproject.toml
setup.py
src/simmate/README.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/calculators/README.md
src/simmate/calculators/__init__.py
src/simmate/calculators/bader/__init__.py
src/simmate/calculators/bader/inputs.py
src/simmate/calculators/bader/tasks.py
src/simmate/calculators/bader/outputs/__init__.py
src/simmate/calculators/bader/outputs/acf.py
src/simmate/calculators/deepmd/__init__.py
src/simmate/calculators/deepmd/inputs/__init__.py
src/simmate/calculators/deepmd/inputs/parameters.py
src/simmate/calculators/deepmd/inputs/type_and_set.py
src/simmate/calculators/vasp/README.md
src/simmate/calculators/vasp/__init__.py
src/simmate/calculators/vasp/database/__init__.py
src/simmate/calculators/vasp/database/band_structure.py
src/simmate/calculators/vasp/database/density_of_states.py
src/simmate/calculators/vasp/database/dynamics.py
src/simmate/calculators/vasp/database/energy.py
src/simmate/calculators/vasp/database/nudged_elastic_band.py
src/simmate/calculators/vasp/database/relaxation.py
src/simmate/calculators/vasp/error_handlers/__init__.py
src/simmate/calculators/vasp/error_handlers/brions.py
src/simmate/calculators/vasp/error_handlers/brmix.py
src/simmate/calculators/vasp/error_handlers/edddav.py
src/simmate/calculators/vasp/error_handlers/eddrmm.py
src/simmate/calculators/vasp/error_handlers/edwav.py
src/simmate/calculators/vasp/error_handlers/elf_kpar.py
src/simmate/calculators/vasp/error_handlers/frozen.py
src/simmate/calculators/vasp/error_handlers/incorrect_shift.py
src/simmate/calculators/vasp/error_handlers/incorrect_smearing.py
src/simmate/calculators/vasp/error_handlers/insufficient_bands.py
src/simmate/calculators/vasp/error_handlers/large_sigma.py
src/simmate/calculators/vasp/error_handlers/long_vector.py
src/simmate/calculators/vasp/error_handlers/mesh_symmetry.py
src/simmate/calculators/vasp/error_handlers/nonconverging.py
src/simmate/calculators/vasp/error_handlers/point_group.py
src/simmate/calculators/vasp/error_handlers/positive_energy.py
src/simmate/calculators/vasp/error_handlers/posmap.py
src/simmate/calculators/vasp/error_handlers/potim.py
src/simmate/calculators/vasp/error_handlers/pricel.py
src/simmate/calculators/vasp/error_handlers/pssyevx.py
src/simmate/calculators/vasp/error_handlers/real_optlay.py
src/simmate/calculators/vasp/error_handlers/rhosyg.py
src/simmate/calculators/vasp/error_handlers/rotation_matrix.py
src/simmate/calculators/vasp/error_handlers/rotation_matrix_nonint.py
src/simmate/calculators/vasp/error_handlers/subspace_matrix.py
src/simmate/calculators/vasp/error_handlers/symprec_noise.py
src/simmate/calculators/vasp/error_handlers/tetirr.py
src/simmate/calculators/vasp/error_handlers/tetrahedron_mesh.py
src/simmate/calculators/vasp/error_handlers/triple_product.py
src/simmate/calculators/vasp/error_handlers/unconverged.py
src/simmate/calculators/vasp/error_handlers/zbrent.py
src/simmate/calculators/vasp/error_handlers/zheev.py
src/simmate/calculators/vasp/error_handlers/zpotrf.py
src/simmate/calculators/vasp/error_handlers/to_do/README.md
src/simmate/calculators/vasp/inputs/README.md
src/simmate/calculators/vasp/inputs/__init__.py
src/simmate/calculators/vasp/inputs/incar.py
src/simmate/calculators/vasp/inputs/kpoints.py
src/simmate/calculators/vasp/inputs/poscar.py
src/simmate/calculators/vasp/inputs/potcar.py
src/simmate/calculators/vasp/inputs/potcar_mappings.py
src/simmate/calculators/vasp/outputs/__init__.py
src/simmate/calculators/vasp/outputs/oszicar.py
src/simmate/calculators/vasp/tasks/__init__.py
src/simmate/calculators/vasp/tasks/band_structure.py
src/simmate/calculators/vasp/tasks/base.py
src/simmate/calculators/vasp/tasks/density_of_states.py
src/simmate/calculators/vasp/tasks/dynamics.py
src/simmate/calculators/vasp/tasks/nudged_elastic_band.py
src/simmate/calculators/vasp/tasks/pre_bader.py
src/simmate/calculators/vasp/tasks/energy/__init__.py
src/simmate/calculators/vasp/tasks/energy/materials_project.py
src/simmate/calculators/vasp/tasks/energy/mit.py
src/simmate/calculators/vasp/tasks/energy/neb_endpoint.py
src/simmate/calculators/vasp/tasks/energy/quality_04.py
src/simmate/calculators/vasp/tasks/relaxation/__init__.py
src/simmate/calculators/vasp/tasks/relaxation/materials_project.py
src/simmate/calculators/vasp/tasks/relaxation/mit.py
src/simmate/calculators/vasp/tasks/relaxation/neb_endpoint.py
src/simmate/calculators/vasp/tasks/relaxation/quality_00.py
src/simmate/calculators/vasp/tasks/relaxation/quality_01.py
src/simmate/calculators/vasp/tasks/relaxation/quality_02.py
src/simmate/calculators/vasp/tasks/relaxation/quality_03.py
src/simmate/calculators/vasp/tasks/relaxation/quality_04.py
src/simmate/calculators/vasp/workflows/__init__.py
src/simmate/calculators/vasp/workflows/band_structure.py
src/simmate/calculators/vasp/workflows/density_of_states.py
src/simmate/calculators/vasp/workflows/dynamics.py
src/simmate/calculators/vasp/workflows/energy/__init__.py
src/simmate/calculators/vasp/workflows/energy/materials_project.py
src/simmate/calculators/vasp/workflows/energy/mit.py
src/simmate/calculators/vasp/workflows/energy/neb_endpoint.py
src/simmate/calculators/vasp/workflows/energy/quality_04.py
src/simmate/calculators/vasp/workflows/nudged_elastic_band/README.md
src/simmate/calculators/vasp/workflows/nudged_elastic_band/__init__.py
src/simmate/calculators/vasp/workflows/nudged_elastic_band/all_paths.py
src/simmate/calculators/vasp/workflows/nudged_elastic_band/from_endpoints.py
src/simmate/calculators/vasp/workflows/nudged_elastic_band/from_images.py
src/simmate/calculators/vasp/workflows/nudged_elastic_band/single_path.py
src/simmate/calculators/vasp/workflows/nudged_elastic_band/utilities.py
src/simmate/calculators/vasp/workflows/relaxation/__init__.py
src/simmate/calculators/vasp/workflows/relaxation/materials_project.py
src/simmate/calculators/vasp/workflows/relaxation/mit.py
src/simmate/calculators/vasp/workflows/relaxation/neb_endpoint.py
src/simmate/calculators/vasp/workflows/relaxation/quality_00.py
src/simmate/calculators/vasp/workflows/relaxation/quality_01.py
src/simmate/calculators/vasp/workflows/relaxation/quality_02.py
src/simmate/calculators/vasp/workflows/relaxation/quality_03.py
src/simmate/calculators/vasp/workflows/relaxation/quality_04.py
src/simmate/calculators/vasp/workflows/relaxation/staged.py
src/simmate/command_line/README.md
src/simmate/command_line/__init__.py
src/simmate/command_line/base_command.py
src/simmate/command_line/database.py
src/simmate/command_line/run_server.py
src/simmate/command_line/start_project.py
src/simmate/command_line/workflow_engine.py
src/simmate/command_line/workflows.py
src/simmate/configuration/README.md
src/simmate/configuration/__init__.py
src/simmate/configuration/ssh.py
src/simmate/configuration/dask/__init__.py
src/simmate/configuration/dask/connect_to_database.py
src/simmate/configuration/django/__init__.py
src/simmate/configuration/django/database.py
src/simmate/configuration/django/settings.py
src/simmate/configuration/django/settings_test.py
src/simmate/configuration/django/setup_full.py
src/simmate/configuration/django/setup_mini.py
src/simmate/configuration/example_configs/applications.yaml
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/prefect_agent.yaml
src/simmate/configuration/example_configs/vasp/Potentials/README.md
src/simmate/configuration/example_project/README.md
src/simmate/configuration/prefect/__init__.py
src/simmate/configuration/prefect/connect_to_dask.py
src/simmate/configuration/prefect/projects.py
src/simmate/configuration/prefect/setup_resources.py
src/simmate/database/README.md
src/simmate/database/__init__.py
src/simmate/database/connect.py
src/simmate/database/base_data_types/README.md
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/forces.py
src/simmate/database/base_data_types/nudged_elastic_band.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/prototypes/README.md
src/simmate/database/prototypes/__init__.py
src/simmate/database/prototypes/aflow.py
src/simmate/database/prototypes/webscraping/__init__.py
src/simmate/database/prototypes/webscraping/aflow.py
src/simmate/database/third_parties/README.md
src/simmate/database/third_parties/__init__.py
src/simmate/database/third_parties/aflow.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/for_providers/README.md
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/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/workflow_results/README.md
src/simmate/database/workflow_results/__init__.py
src/simmate/file_converters/README.md
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/jarvis.py
src/simmate/file_converters/structure/others.py
src/simmate/file_converters/structure/pymatgen.py
src/simmate/file_converters/structure/simmate_database.py
src/simmate/file_converters/voxeldata/__init__.py
src/simmate/toolkit/README.md
src/simmate/toolkit/__init__.py
src/simmate/toolkit/diffusion.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/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/random_symmetry.py
src/simmate/toolkit/creators/structure/prototypes/__init__.py
src/simmate/toolkit/creators/structure/prototypes/exact_match.py
src/simmate/toolkit/creators/structure/prototypes/ordered.py
src/simmate/toolkit/creators/structure/prototypes/ordered_and_disordered.py
src/simmate/toolkit/creators/structure/third_party/__init__.py
src/simmate/toolkit/creators/structure/third_party/pyxtal.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/featurizers/__init__.py
src/simmate/toolkit/featurizers/fingerprint.py
src/simmate/toolkit/structure_prediction/__init__.py
src/simmate/toolkit/structure_prediction/evolution/README.md
src/simmate/toolkit/structure_prediction/evolution/__init__.py
src/simmate/toolkit/structure_prediction/evolution/database.py
src/simmate/toolkit/structure_prediction/evolution/search_engine.py
src/simmate/toolkit/structure_prediction/evolution/selectors.py
src/simmate/toolkit/structure_prediction/evolution/stop_conditions.py
src/simmate/toolkit/structure_prediction/evolution/triggered_actions.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/transformations/__init__.py
src/simmate/toolkit/transformations/atomic_permutation.py
src/simmate/toolkit/transformations/atomic_permutation_ase.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/coordinate_perturbation_ase.py
src/simmate/toolkit/transformations/heredity_mutation_ase.py
src/simmate/toolkit/transformations/lattice_strain.py
src/simmate/toolkit/transformations/lattice_strain_ase.py
src/simmate/toolkit/transformations/mirror_mutation_ase.py
src/simmate/toolkit/transformations/rotational_mutation_ase.py
src/simmate/toolkit/transformations/soft_mutation_ase.py
src/simmate/toolkit/validators/__init__.py
src/simmate/toolkit/validators/base.py
src/simmate/toolkit/validators/structure.py
src/simmate/toolkit/validators/fingerprint/README.md
src/simmate/toolkit/validators/fingerprint/__init__.py
src/simmate/toolkit/validators/fingerprint/pcrystalnn.py
src/simmate/utilities/README.md
src/simmate/utilities/__init__.py
src/simmate/utilities/dask.py
src/simmate/utilities/files.py
src/simmate/utilities/other.py
src/simmate/visualization/README.md
src/simmate/visualization/__init__.py
src/simmate/visualization/structure/__init__.py
src/simmate/visualization/structure/blender/README.md
src/simmate/website/README.md
src/simmate/website/__init__.py
src/simmate/website/accounts/__init__.py
src/simmate/website/accounts/apps.py
src/simmate/website/accounts/urls.py
src/simmate/website/accounts/views.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_components/__init__.py
src/simmate/website/core_components/apps.py
src/simmate/website/core_components/models.py
src/simmate/website/core_components/urls.py
src/simmate/website/core_components/utilities.py
src/simmate/website/core_components/views.py
src/simmate/website/core_components/filters/__init__.py
src/simmate/website/core_components/filters/band_structure.py
src/simmate/website/core_components/filters/base.py
src/simmate/website/core_components/filters/calculation.py
src/simmate/website/core_components/filters/density_of_states.py
src/simmate/website/core_components/filters/dynamics.py
src/simmate/website/core_components/filters/forces.py
src/simmate/website/core_components/filters/nudged_elastic_band.py
src/simmate/website/core_components/filters/relaxation.py
src/simmate/website/core_components/filters/static_energy.py
src/simmate/website/core_components/filters/structure.py
src/simmate/website/core_components/filters/symmetry.py
src/simmate/website/core_components/filters/thermodynamics.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/matplotlib_filter.py
src/simmate/website/core_components/templatetags/structure_serialize_filter.py
src/simmate/website/prototypes/__init__.py
src/simmate/website/prototypes/apps.py
src/simmate/website/prototypes/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/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/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/home/home.html
src/simmate/website/templates/home/search-form.html
src/simmate/website/templates/home/search-results.html
src/simmate/website/templates/registration/login.html
src/simmate/website/templates/registration/loginstatus.html
src/simmate/website/templates/registration/profile.html
src/simmate/website/templates/registration/register.html
src/simmate/website/templates/third_parties/entry_detail.html
src/simmate/website/templates/third_parties/provider.html
src/simmate/website/templates/third_parties/providers_all.html
src/simmate/website/templates/third_parties/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/apps.py
src/simmate/website/test_app/models.py
src/simmate/website/third_parties/__init__.py
src/simmate/website/third_parties/apps.py
src/simmate/website/third_parties/forms.py
src/simmate/website/third_parties/models.py
src/simmate/website/third_parties/urls.py
src/simmate/website/third_parties/views.py
src/simmate/website/workflow_execution/__init__.py
src/simmate/website/workflow_execution/apps.py
src/simmate/website/workflow_execution/models.py
src/simmate/website/workflow_execution/urls.py
src/simmate/website/workflow_execution/views.py
src/simmate/website/workflows/__init__.py
src/simmate/website/workflows/apps.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/workflow_engine/README.md
src/simmate/workflow_engine/__init__.py
src/simmate/workflow_engine/error_handler.py
src/simmate/workflow_engine/supervised_staged_shell_task.py
src/simmate/workflow_engine/utilities.py
src/simmate/workflow_engine/workflow.py
src/simmate/workflow_engine/workflow_task.py
src/simmate/workflow_engine/common_tasks/__init__.py
src/simmate/workflow_engine/common_tasks/load_input_and_register.py
src/simmate/workflow_engine/common_tasks/load_nested_calculation.py
src/simmate/workflow_engine/common_tasks/parse_multi_command.py
src/simmate/workflow_engine/common_tasks/save_nested_calculation.py
src/simmate/workflow_engine/common_tasks/save_result.py
src/simmate/workflow_engine/execution/README.md
src/simmate/workflow_engine/execution/__init__.py
src/simmate/workflow_engine/execution/database.py
src/simmate/workflow_engine/execution/executor.py
src/simmate/workflow_engine/execution/future.py
src/simmate/workflow_engine/execution/worker.py
src/simmate/workflows/README.md
src/simmate/workflows/__init__.py
src/simmate/workflows/band_structure.py
src/simmate/workflows/density_of_states.py
src/simmate/workflows/diffusion.py
src/simmate/workflows/dynamics.py
src/simmate/workflows/population_analysis.py
src/simmate/workflows/relaxation.py
src/simmate/workflows/static_energy.py
src/simmate/workflows/utilities.py
src/simmate/workflows/test/simmate-task-ERROR/simmate_metadata.yaml