.coveragerc
.gitignore
.pre-commit-config.yaml
CHANGES.md
LICENSE
README.md
environment.yml
pyproject.toml
requirements-optional.txt
requirements.txt
.github/dependabot.yml
.github/pull_request_template.md
.github/ISSUE_TEMPLATE/bug_report.md
.github/ISSUE_TEMPLATE/code_review.md
.github/ISSUE_TEMPLATE/feature_request.md
.github/workflows/build.yml
.github/workflows/docs.yml
.github/workflows/lint.yml
.github/workflows/release.yml
.github/workflows/test.yml
.github/workflows/update-precommit.yaml
WFacer/__init__.py
WFacer/convergence.py
WFacer/enumeration.py
WFacer/fit.py
WFacer/jobs.py
WFacer/maker.py
WFacer/preprocessing.py
WFacer/schema.py
WFacer/wrangling.py
WFacer.egg-info/PKG-INFO
WFacer.egg-info/SOURCES.txt
WFacer.egg-info/dependency_links.txt
WFacer.egg-info/requires.txt
WFacer.egg-info/top_level.txt
WFacer/sample_generators/__init__.py
WFacer/sample_generators/mc_generators.py
WFacer/specie_decorators/__init__.py
WFacer/specie_decorators/base.py
WFacer/specie_decorators/charge.py
WFacer/utils/__init__.py
WFacer/utils/convex_hull.py
WFacer/utils/duplicacy.py
WFacer/utils/occu.py
WFacer/utils/query.py
WFacer/utils/selection.py
WFacer/utils/sparselm_estimators.py
WFacer/utils/supercells.py
WFacer/utils/task_document.py
binder/postBuild
binder/requirements.txt
binder/runtime.txt
docs/Makefile
docs/make.bat
docs/src/conf.py
docs/src/contributing.rst
docs/src/examples.rst
docs/src/index.rst
docs/src/api_reference/index.rst
docs/src/api_reference/WFacer/convergence.rst
docs/src/api_reference/WFacer/enumeration.rst
docs/src/api_reference/WFacer/fit.rst
docs/src/api_reference/WFacer/index.rst
docs/src/api_reference/WFacer/jobs.rst
docs/src/api_reference/WFacer/maker.rst
docs/src/api_reference/WFacer/preprocessing.rst
docs/src/api_reference/WFacer/schema.rst
docs/src/api_reference/WFacer/wrangling.rst
docs/src/api_reference/sample_generators/index.rst
docs/src/api_reference/sample_generators/mc_generators.rst
docs/src/api_reference/species_decorators/base.rst
docs/src/api_reference/species_decorators/charge.rst
docs/src/api_reference/species_decorators/index.rst
docs/src/api_reference/utils/convex_hull.rst
docs/src/api_reference/utils/duplicacy.rst
docs/src/api_reference/utils/index.rst
docs/src/api_reference/utils/occu.rst
docs/src/api_reference/utils/query.rst
docs/src/api_reference/utils/selection.rst
docs/src/api_reference/utils/sparselm.rst
docs/src/api_reference/utils/supercells.rst
docs/src/api_reference/utils/taskdoc.rst
docs/src/example_scripts/full_automation_FCC_AgLi/analyze_wf.py
docs/src/example_scripts/full_automation_FCC_AgLi/generate_wf.py
docs/src/example_scripts/full_automation_FCC_AgLi/index.rst
docs/src/example_scripts/semi_automation_BCC_AlLi/fit_model.py
docs/src/example_scripts/semi_automation_BCC_AlLi/generate.py
docs/src/example_scripts/semi_automation_BCC_AlLi/index.rst
docs/src/example_scripts/semi_automation_BCC_AlLi/initialize.py
tests/__init__.py
tests/conftest.py
tests/pytest.ini
tests/test_convergence.py
tests/test_enumeration.py
tests/test_fit.py
tests/test_jobs.py
tests/test_maker.py
tests/test_mc_generators.py
tests/test_preprocessing.py
tests/test_schema.py
tests/test_specie_decorator.py
tests/test_wrangling.py
tests/utils.py
tests/data/CrFeW_prim.json
tests/data/LiCaBr_prim.json
tests/data/agli_bcc_wrangler.json
tests/data/default_options.yaml
tests/data/zns_taskdoc.json
tests/test_utils/__init__.py
tests/test_utils/test_convex_hull.py
tests/test_utils/test_duplicacy.py
tests/test_utils/test_occu.py
tests/test_utils/test_query.py
tests/test_utils/test_selection.py
tests/test_utils/test_sparselm_estimators.py
tests/test_utils/test_supercells.py
tests/test_utils/test_task_document.py