CITATION.cff
LICENSE
MANIFEST.in
README.md
mkdocs.yml
move_template_files.sh
pyproject.toml
requirements_docs.txt
.devcontainer/devcontainer.json
.github/dependabot.yml
.github/workflows/actions.yml
.github/workflows/mkdocs-deploy.yml
.github/workflows/publish.yml
docs/index.md
docs/assets/.gitignore
docs/assets/favicon.png
docs/assets/nomad-plugin-logo.png
docs/examples/workflow_custom_tasks.md
docs/examples/workflow_proof_of_concept.md
docs/examples/workflow_simulation_protocol.md
docs/examples/images/ELN_overview_page.png
docs/examples/images/solute_in_bilayer_workflow_graph_NOMAD.png
docs/examples/images/toy_workflow_graph_input.png
docs/examples/images/toy_workflow_graph_output.png
docs/examples/images/water_equilibration_workflow_graph_NOMAD.png
docs/examples/images/water_equilibration_workflow_graph_input.png
docs/examples/images/water_equilibration_workflow_graph_output.png
docs/examples/images/water_equilibration_workflow_input_minimal.png
docs/examples/images/water_equilibration_workflow_output_graph_minimal.png
docs/explanation/workflows.md
docs/how_to/add_custom_tasks.md
docs/how_to/create_custom_workflows.md
docs/how_to/install_this_plugin.md
docs/how_to/use_api_functions.md
docs/how_to/use_this_plugin.md
docs/how_to/images/ELN_overview_page.png
docs/how_to/images/solute_in_bilayer_workflow_graph_NOMAD.png
docs/how_to/images/toy_workflow_graph_input.png
docs/how_to/images/toy_workflow_graph_output.png
docs/how_to/images/water_equilibration_workflow_graph_NOMAD.png
docs/how_to/images/water_equilibration_workflow_graph_input.png
docs/how_to/images/water_equilibration_workflow_graph_output.png
docs/how_to/images/water_equilibration_workflow_input_minimal.png
docs/how_to/images/water_equilibration_workflow_output_graph_minimal.png
docs/reference/workflows.md
docs/stylesheets/extra.css
docs/theme/partials/header.html
docs/tutorial/tutorial.md
src/nomad_utility_workflows/__init__.py
src/nomad_utility_workflows.egg-info/PKG-INFO
src/nomad_utility_workflows.egg-info/SOURCES.txt
src/nomad_utility_workflows.egg-info/dependency_links.txt
src/nomad_utility_workflows.egg-info/entry_points.txt
src/nomad_utility_workflows.egg-info/requires.txt
src/nomad_utility_workflows.egg-info/top_level.txt
src/nomad_utility_workflows/utils/__init__.py
src/nomad_utility_workflows/utils/core.py
src/nomad_utility_workflows/utils/datasets.py
src/nomad_utility_workflows/utils/entries.py
src/nomad_utility_workflows/utils/uploads.py
src/nomad_utility_workflows/utils/users.py
src/nomad_utility_workflows/utils/workflows.py
tests/test_dummy.py
tests/utils/how_to_use_api_functions.ipynb
tests/utils/how_to_use_api_functions.md
tests/utils/how_to_use_api_functions.pdf
tests/utils/raw_entry_data.zip
tests/utils/test.archive.json
tests/utils/test.zip
tests/utils/workflow_yaml_examples/MD_equilibration/workflow_archive.yaml
tests/utils/workflow_yaml_examples/XAS/mp-430.level0_4-3-3-0.archive.yaml
tests/utils/workflow_yaml_examples/ground_and_excited_states/mp-2664.archive.yaml
tests/utils/workflow_yaml_examples/proof_of_concept/test_workflow.archive.yaml
tests/utils/workflow_yaml_examples/proof_of_concept/test_workflow.ipynb
tests/utils/workflow_yaml_examples/proof_of_concept/workflow.archive.yaml
tests/utils/workflow_yaml_examples/solute_in_bilayer/solute_in_bilayer.archive_OG.yaml
tests/utils/workflow_yaml_examples/solute_in_bilayer/solute_in_bilayer.workflow.archive.yaml
tests/utils/workflow_yaml_examples/solute_in_bilayer/test_workflow.ipynb
tests/utils/workflow_yaml_examples/water_equilibration/simulation_data.zip
tests/utils/workflow_yaml_examples/water_equilibration/test_workflow.ipynb
tests/utils/workflow_yaml_examples/water_equilibration/workflow.archive.OG.yaml
tests/utils/workflow_yaml_examples/water_equilibration/workflow.archive.yaml
tests/utils/workflow_yaml_examples/water_equilibration/workflow.archive_ref.yaml
tests/utils/workflow_yaml_examples/water_equilibration/workflow_minimal.archive.yaml
tests/utils/workflow_yaml_examples/workflowyaml_files_from_docs/fullworkflow.archive.yaml
tests/utils/workflow_yaml_examples/workflowyaml_files_from_docs/pressure1.archive.yaml
tests/utils/workflow_yaml_examples/workflowyaml_files_from_docs/pressure2.archive.yaml
tests/utils/workflow_yaml_examples/workflowyaml_files_from_docs/single_point.archive.yaml