├── .coveragerc ├── .github ├── dependabot.yml ├── pull_request_template.md └── workflows │ ├── build.yml │ ├── docs.yml │ ├── lint.yml │ ├── release.yml │ ├── test.yml │ └── update-precommit.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── CHANGES.md ├── LICENSE ├── README.md ├── WFacer ├── __init__.py ├── convergence.py ├── enumeration.py ├── fit.py ├── jobs.py ├── maker.py ├── preprocessing.py ├── sample_generators │ ├── __init__.py │ └── mc_generators.py ├── schema.py ├── specie_decorators │ ├── __init__.py │ ├── base.py │ └── charge.py ├── utils │ ├── __init__.py │ ├── convex_hull.py │ ├── duplicacy.py │ ├── occu.py │ ├── query.py │ ├── selection.py │ ├── sparselm_estimators.py │ ├── supercells.py │ └── task_document.py └── wrangling.py ├── binder ├── postBuild ├── requirements.txt └── runtime.txt ├── docs ├── Makefile ├── make.bat └── src │ ├── _templates │ └── navbar-version.html │ ├── api_reference │ ├── WFacer │ │ ├── convergence.rst │ │ ├── enumeration.rst │ │ ├── fit.rst │ │ ├── index.rst │ │ ├── jobs.rst │ │ ├── maker.rst │ │ ├── preprocessing.rst │ │ ├── schema.rst │ │ └── wrangling.rst │ ├── index.rst │ ├── sample_generators │ │ ├── index.rst │ │ └── mc_generators.rst │ ├── species_decorators │ │ ├── base.rst │ │ ├── charge.rst │ │ └── index.rst │ └── utils │ │ ├── convex_hull.rst │ │ ├── duplicacy.rst │ │ ├── index.rst │ │ ├── occu.rst │ │ ├── query.rst │ │ ├── selection.rst │ │ ├── sparselm.rst │ │ ├── supercells.rst │ │ └── taskdoc.rst │ ├── conf.py │ ├── contributing.rst │ ├── example_scripts │ ├── full_automation_FCC_AgLi │ │ ├── analyze_wf.py │ │ ├── generate_wf.py │ │ └── index.rst │ └── semi_automation_BCC_AlLi │ │ ├── fit_model.py │ │ ├── generate.py │ │ ├── index.rst │ │ └── initialize.py │ ├── examples.rst │ └── index.rst ├── environment.yml ├── pyproject.toml ├── requirements-optional.txt ├── requirements.txt └── tests ├── __init__.py ├── conftest.py ├── data ├── CrFeW_prim.json ├── LiCaBr_prim.json ├── agli_bcc_wrangler.json ├── default_options.yaml ├── zns_ff_taskdoc.json └── zns_taskdoc.json ├── pytest.ini ├── test_convergence.py ├── test_enumeration.py ├── test_fit.py ├── test_jobs.py ├── test_maker.py ├── test_mc_generators.py ├── test_preprocessing.py ├── test_schema.py ├── test_specie_decorator.py ├── test_utils ├── __init__.py ├── test_convex_hull.py ├── test_duplicacy.py ├── test_occu.py ├── test_query.py ├── test_selection.py ├── test_sparselm_estimators.py ├── test_supercells.py └── test_task_document.py ├── test_wrangling.py └── utils.py /.coveragerc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/CederGroupHub/WFacer/HEAD/.coveragerc -------------------------------------------------------------------------------- /.github/dependabot.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/CederGroupHub/WFacer/HEAD/.github/dependabot.yml 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