| .coveragerc | |
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| .github/FUNDING.yml | |
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| .github/ISSUE_TEMPLATE/bug_report.md | |
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| .github/ISSUE_TEMPLATE/doc_report.md | |
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| .github/ISSUE_TEMPLATE/feature_request.md | |
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| .github/PULL_REQUEST_TEMPLATE.md | |
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| .github/dependabot.yml | |
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| .github/workflows/codeql-analysis.yml | |
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| .github/workflows/publish-to-pypi.yaml | |
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| .github/workflows/pytest.yml | |
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| .gitignore | |
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| .pre-commit-config.yaml | |
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| .readthedocs.yaml | |
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| CI/functional_tests/test_molten_salts.py | 123 | A 0 mins |
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| CI/functional_tests/test_water_study.py | 116 | A 0 mins |
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| CI/integration_tests/calculators/__init__.py | 21 | A 0 mins |
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| CI/integration_tests/calculators/__test_structure_factor.py | 78 | A 0 mins |
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| CI/integration_tests/calculators/_test_einstein_helfand_thermal_kinaci.py | 73 | A 0 mins |
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| CI/integration_tests/calculators/_test_green_kubo_thermal_conductivity.py | 73 | A 0 mins |
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| CI/integration_tests/calculators/_test_green_kubo_viscosity.py | 72 | A 0 mins |
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| CI/integration_tests/calculators/_test_green_kubo_viscosity_flux.py | 71 | A 0 mins |
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| CI/integration_tests/calculators/_test_nernst_einstein_ionic_conductivity.py | 73 | A 0 mins |
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| CI/integration_tests/calculators/test_angular_distribution_function.py | 54 | A 0 mins |
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| CI/integration_tests/calculators/test_coordination_numbers.py | 53 | A 0 mins |
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| CI/integration_tests/calculators/test_einstein_diffusion_coefficients.py | 81 | A 0 mins |
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| CI/integration_tests/calculators/test_einstein_distinct_diffusion_coefficients.py | 67 | A 0 mins |
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| CI/integration_tests/calculators/test_einstein_helfand_ionic_conductivity.py | 54 | A 0 mins |
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| CI/integration_tests/calculators/test_green_kubo_distinct_diffusion_coefficients.py | 60 | A 0 mins |
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| CI/integration_tests/calculators/test_green_kubo_ionic_conductivity.py | 59 | A 0 mins |
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| CI/integration_tests/calculators/test_green_kubo_self_diffusion_coefficients.py | 95 | A 0 mins |
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| CI/integration_tests/calculators/test_kirkwood_buff_integrals.py | 52 | A 0 mins |
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| CI/integration_tests/calculators/test_potential_of_mean_force.py | 63 | A 0 mins |
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| CI/integration_tests/calculators/test_radial_distribution_function.py | 78 | A 0 mins |
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| CI/integration_tests/project/test_run_load_multiple_experiments.py | 71 | A 0 mins |
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| CI/integration_tests/transformations/test_molecular_mapping_results.py | 223 | A 0 mins |
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| CI/integration_tests/transformations/test_transformation_run_options.py | 71 | A 0 mins |
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| CI/integration_tests/visualizer/znvis_visualizer.py | 75 | A 0 mins |
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| CI/unit_tests/database/test_experiment_database.py | 169 | A 0 mins |
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| CI/unit_tests/database/test_file_read.py | 109 | A 0 mins |
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| CI/unit_tests/database/test_simulation_database.py | 125 | A 0 mins |
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| CI/unit_tests/experiment/test_Experiment.py | 6 | A 0 mins |
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| CI/unit_tests/experiment/test_run_computation.py | 34 | A 0 mins |
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| CI/unit_tests/graph_modules/test_molecular_graph.py | 136 | A 0 mins |
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| CI/unit_tests/memory_manager/test_memory_manager.py | 183 | A 0 mins |
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| CI/unit_tests/project/test_project_add_experiment.py | 260 | A 2 hrs |
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| CI/unit_tests/project/test_project_database.py | 52 | A 2 hrs |
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| CI/unit_tests/project/test_project_instantiation.py | 17 | A 0 mins |
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| CI/unit_tests/project/test_project_load_experiments.py | 46 | A 2 hrs |
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| CI/unit_tests/transformations/test_transformations.py | 187 | F 3 days |
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| CI/unit_tests/transformations/test_transformator_parent.py | 177 | A 0 mins |
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