LICENSE
README.md
pyproject.toml
src/orca_auto/flow/__init__.py
src/orca_auto/flow/_orca_stage_materialization.py
src/orca_auto/flow/_orca_stage_payloads.py
src/orca_auto/flow/conformer_selection.py
src/orca_auto/flow/engine_options.py
src/orca_auto/flow/manifest.py
src/orca_auto/flow/orca_stage_evidence.py
src/orca_auto/flow/orca_stage_validation.py
src/orca_auto/flow/py.typed
src/orca_auto/flow/scaffold.py
src/orca_auto/flow/stage_event_metadata.py
src/orca_auto/flow/stage_transition_events.py
src/orca_auto/flow/state.py
src/orca_auto/flow/templates.py
src/orca_auto/flow/xyz_utils.py
src/orca_auto/flow/activity/__init__.py
src/orca_auto/flow/activity/_workflow_records.py
src/orca_auto/flow/adapters/__init__.py
src/orca_auto/flow/adapters/_engine_adapter_helpers.py
src/orca_auto/flow/adapters/_orca_contract_assembly.py
src/orca_auto/flow/adapters/_orca_contract_context.py
src/orca_auto/flow/adapters/_orca_local_lookup.py
src/orca_auto/flow/adapters/_orca_path_helpers.py
src/orca_auto/flow/adapters/_orca_tracking.py
src/orca_auto/flow/adapters/crest.py
src/orca_auto/flow/adapters/orca.py
src/orca_auto/flow/cli/__init__.py
src/orca_auto/flow/cli/run_dir.py
src/orca_auto/flow/cli/worker_options.py
src/orca_auto/flow/cli/workflow.py
src/orca_auto/flow/cli/workflow_output.py
src/orca_auto/flow/contracts/__init__.py
src/orca_auto/flow/contracts/crest.py
src/orca_auto/flow/contracts/orca.py
src/orca_auto/flow/contracts/workflow.py
src/orca_auto/flow/engines/__init__.py
src/orca_auto/flow/engines/queue_runtime_common.py
src/orca_auto/flow/engines/scratch.py
src/orca_auto/flow/engines/submission_snapshot.py
src/orca_auto/flow/engines/crest/__init__.py
src/orca_auto/flow/engines/crest/artifacts.py
src/orca_auto/flow/engines/crest/engine.py
src/orca_auto/flow/engines/crest/execution.py
src/orca_auto/flow/engines/crest/job_inputs.py
src/orca_auto/flow/engines/crest/job_locations.py
src/orca_auto/flow/engines/crest/queue_runtime.py
src/orca_auto/flow/engines/crest/runner.py
src/orca_auto/flow/engines/crest/state.py
src/orca_auto/flow/engines/crest/submission.py
src/orca_auto/flow/engines/crest/terminal.py
src/orca_auto/flow/engines/crest/worker_context.py
src/orca_auto/flow/engines/xtb/__init__.py
src/orca_auto/flow/engines/xtb/artifacts.py
src/orca_auto/flow/engines/xtb/engine.py
src/orca_auto/flow/engines/xtb/execution.py
src/orca_auto/flow/engines/xtb/job_inputs.py
src/orca_auto/flow/engines/xtb/job_locations.py
src/orca_auto/flow/engines/xtb/queue_runtime.py
src/orca_auto/flow/engines/xtb/ranking_artifacts.py
src/orca_auto/flow/engines/xtb/ranking_execution.py
src/orca_auto/flow/engines/xtb/ranking_inputs.py
src/orca_auto/flow/engines/xtb/ranking_models.py
src/orca_auto/flow/engines/xtb/ranking_results.py
src/orca_auto/flow/engines/xtb/ranking_selection.py
src/orca_auto/flow/engines/xtb/runner.py
src/orca_auto/flow/engines/xtb/runner_artifacts.py
src/orca_auto/flow/engines/xtb/runner_ranking.py
src/orca_auto/flow/engines/xtb/state.py
src/orca_auto/flow/engines/xtb/submission.py
src/orca_auto/flow/engines/xtb/terminal.py
src/orca_auto/flow/engines/xtb/worker_context.py
src/orca_auto/flow/engines/xtb/worker_terminal.py
src/orca_auto/flow/orchestration/__init__.py
src/orca_auto/flow/orchestration/advance.py
src/orca_auto/flow/orchestration/advance_phases.py
src/orca_auto/flow/orchestration/builders.py
src/orca_auto/flow/orchestration/charge_spin.py
src/orca_auto/flow/orchestration/crest_orca_materialization.py
src/orca_auto/flow/orchestration/factories.py
src/orca_auto/flow/orchestration/interaction_energy_materialization.py
src/orca_auto/flow/orchestration/lifecycle.py
src/orca_auto/flow/orchestration/requests.py
src/orca_auto/flow/orchestration/services.py
src/orca_auto/flow/orchestration/stage_builders.py
src/orca_auto/flow/orchestration/stage_view_mutators.py
src/orca_auto/flow/orchestration/stage_views.py
src/orca_auto/flow/orchestration/support.py
src/orca_auto/flow/orchestration/template_builders.py
src/orca_auto/flow/orchestration/workflow_builders.py
src/orca_auto/flow/orchestration/workflow_cancellation.py
src/orca_auto/flow/orchestration/stage_runtime/__init__.py
src/orca_auto/flow/orchestration/stage_runtime/crest.py
src/orca_auto/flow/orchestration/stage_runtime/orca.py
src/orca_auto/flow/orchestration/stage_runtime/shared.py
src/orca_auto/flow/registry/__init__.py
src/orca_auto/flow/registry/_markers.py
src/orca_auto/flow/registry/_notifications.py
src/orca_auto/flow/registry/journal.py
src/orca_auto/flow/registry/store.py
src/orca_auto/flow/registry/worker_state_store.py
src/orca_auto/flow/restart/__init__.py
src/orca_auto/flow/restart/mutation.py
src/orca_auto/flow/restart/orca_input.py
src/orca_auto/flow/restart/settings.py
src/orca_auto/flow/restart/stage_ops.py
src/orca_auto/flow/restart/stages.py
src/orca_auto/flow/run_dir/__init__.py
src/orca_auto/flow/run_dir/layout.py
src/orca_auto/flow/run_dir/manifest.py
src/orca_auto/flow/run_dir/options.py
src/orca_auto/flow/runtime/__init__.py
src/orca_auto/flow/runtime/admission.py
src/orca_auto/flow/runtime/advance.py
src/orca_auto/flow/runtime/cycle.py
src/orca_auto/flow/runtime/models.py
src/orca_auto/flow/runtime/results.py
src/orca_auto/flow/submitters/__init__.py
src/orca_auto/flow/submitters/crest.py
src/orca_auto/flow/submitters/internal_engine_builder.py
src/orca_auto/flow/submitters/internal_engine_cancellation.py
src/orca_auto/flow/submitters/internal_engine_models.py
src/orca_auto/flow/submitters/internal_engine_submission.py
src/orca_auto/flow/submitters/orca.py
src/orca_auto/flow/submitters/xtb.py
src/orca_auto/flow/workflow/__init__.py
src/orca_auto/flow/workflow/_phases.py
src/orca_auto/flow/workflow/machine.py
src/orca_auto/flow/workflow/notifications.py
src/orca_auto/flow/workflow/report_collection.py
src/orca_auto/flow/workflow/report_diagnostics.py
src/orca_auto/flow/workflow/report_energy_evidence.py
src/orca_auto/flow/workflow/report_rendering.py
src/orca_auto/flow/workflow/stage_summary.py
src/orca_auto/flow/workflow/status.py
src/orca_auto/flow/workflow/store.py
src/orca_auto/flow/workflow/summary.py
src/orca_auto/flow/workflow/si/__init__.py
src/orca_auto/flow/workflow/si/collection.py
src/orca_auto/flow/workflow/si/publication.py
src/orca_auto/flow/workflow/si/rendering.py
src/orca_auto_workflows.egg-info/PKG-INFO
src/orca_auto_workflows.egg-info/SOURCES.txt
src/orca_auto_workflows.egg-info/dependency_links.txt
src/orca_auto_workflows.egg-info/requires.txt
src/orca_auto_workflows.egg-info/top_level.txt