LICENSE
README.md
pyproject.toml
src/excitingworkflow/__init__.py
src/excitingworkflow/constants.py
src/excitingworkflow/py.typed
src/excitingworkflow/remote_runner.py
src/excitingworkflow.egg-info/PKG-INFO
src/excitingworkflow.egg-info/SOURCES.txt
src/excitingworkflow.egg-info/dependency_links.txt
src/excitingworkflow.egg-info/entry_points.txt
src/excitingworkflow.egg-info/requires.txt
src/excitingworkflow.egg-info/top_level.txt
src/excitingworkflow/base/__init__.py
src/excitingworkflow/base/base_inputs.py
src/excitingworkflow/base/base_maker.py
src/excitingworkflow/base/calculation_io.py
src/excitingworkflow/base/convergence_criteria.py
src/excitingworkflow/bse_gen_spec/__init__.py
src/excitingworkflow/bse_gen_spec/bse_gen_spec_maker.py
src/excitingworkflow/cli/__init__.py
src/excitingworkflow/cli/check.py
src/excitingworkflow/cli/common.py
src/excitingworkflow/cli/delete.py
src/excitingworkflow/cli/ew.py
src/excitingworkflow/cli/execute.py
src/excitingworkflow/cli/flow.py
src/excitingworkflow/cli/job.py
src/excitingworkflow/cli/plot.py
src/excitingworkflow/cli/setup.py
src/excitingworkflow/cli/show.py
src/excitingworkflow/cli/upload.py
src/excitingworkflow/config/__init__.py
src/excitingworkflow/config/export_documentation.py
src/excitingworkflow/config/settings.py
src/excitingworkflow/convergence_criteria/__init__.py
src/excitingworkflow/convergence_criteria/exciting_conv_crits.py
src/excitingworkflow/convergence_criteria/simmeas_criteria.py
src/excitingworkflow/convergence_criteria/spearman_criteria.py
src/excitingworkflow/convergence_criteria/tanimoto_similarity.py
src/excitingworkflow/exciting_error_handling/__init__.py
src/excitingworkflow/exciting_error_handling/error_handling.py
src/excitingworkflow/exciting_error_handling/workflow_error_handling.py
src/excitingworkflow/io_calculators/__init__.py
src/excitingworkflow/io_calculators/exciting_calculation.py
src/excitingworkflow/nomad_upload/__init__.py
src/excitingworkflow/nomad_upload/environ.py
src/excitingworkflow/nomad_upload/nomad_upload.py
src/excitingworkflow/nomad_upload/query_entries.py
src/excitingworkflow/postprocessing/__init__.py
src/excitingworkflow/postprocessing/bse_spectrum.py
src/excitingworkflow/postprocessing/convergence_plot.py
src/excitingworkflow/postprocessing/evaluate_job_doc.py
src/excitingworkflow/postprocessing/extract_binding_energies.py
src/excitingworkflow/postprocessing/get_parameter_convergence_outputs.py
src/excitingworkflow/postprocessing/query_database.py
src/excitingworkflow/utils/__init__.py
src/excitingworkflow/utils/exciting_calculation_parser.py
src/excitingworkflow/utils/exciting_parser.py
src/excitingworkflow/utils/generate_docs.py
src/excitingworkflow/utils/job_helps.py
src/excitingworkflow/utils/jobflow_remote_utils.py
src/excitingworkflow/utils/log.py
src/excitingworkflow/utils/plot_utils.py
src/excitingworkflow/utils/testing.py
src/excitingworkflow/utils/types.py
src/excitingworkflow/utils/utils.py
src/excitingworkflow/utils/workflow_utils.py
src/excitingworkflow/workflows/__init__.py
src/excitingworkflow/workflows/calculation_maker.py
src/excitingworkflow/workflows/workflow_results.py
src/excitingworkflow/workflows/workflow_step.py
src/excitingworkflow/workflows/convergence/__init__.py
src/excitingworkflow/workflows/convergence/ground_state_workflow.py
src/excitingworkflow/workflows/convergence/gw_workflow.py
src/excitingworkflow/workflows/convergence/xs_workflow.py
src/excitingworkflow/workflows/convergence_base/__init__.py
src/excitingworkflow/workflows/convergence_base/convergence_input_values.py
src/excitingworkflow/workflows/convergence_base/convergence_step.py
src/excitingworkflow/workflows/convergence_base/workflow_inputs.py
src/excitingworkflow/workflows/species/__init__.py
src/excitingworkflow/workflows/species/helper_functions.py
src/excitingworkflow/workflows/species/local_orbital_hierarchy.py
src/excitingworkflow/workflows/species/maximize_species_workflow.py
src/excitingworkflow/workflows/species/species_workflow.py
src/excitingworkflow/workflows/taskgroup_gw/__init__.py
src/excitingworkflow/workflows/taskgroup_gw/base.py
src/excitingworkflow/workflows/taskgroup_gw/gw_workflow.py
src/excitingworkflow/workflows/taskgroup_gw/setup_dryrun.py
src/excitingworkflow/workflows/taskgroup_gw/submit_gw.py
src/excitingworkflow/workflows/taskgroup_gw/utils.py
tests/test_remote_runner.py